-------------------------------------------------------------
----------------------- !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:    -3801.0867069592
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 1
   prop. index: 1
   Number of Alpha Electrons                181.9998879176 
   Number of Beta  Electrons                181.9998879176 
   Total number of  Electrons               363.9997758352 
   Exchange energy                         -259.6889945916 
   Correlation energy                       -12.7552601719 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -272.4442547636 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3801.0867069592 
# -----------------------------------------------------------
$ 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:               4376
     Surface Area:        2231.9856011831
     Dielectric Energy:     -0.0319649114
# -----------------------------------------------------------
$ 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     6.0358     6.0000    -0.0358     3.8063     3.8063     0.0000
  1   0     6.0477     6.0000    -0.0477     3.8313     3.8313     0.0000
  2   0     6.0073     6.0000    -0.0073     3.8436     3.8436     0.0000
  3   0     6.1237     6.0000    -0.1237     3.9031     3.9031    -0.0000
  4   0     6.0088     6.0000    -0.0088     3.8448     3.8448    -0.0000
  5   0     6.0472     6.0000    -0.0472     3.8314     3.8314    -0.0000
  6   0     5.9874     6.0000     0.0126     3.7429     3.7429     0.0000
  7   0     5.9197     6.0000     0.0803     3.9748     3.9748     0.0000
  8   0     6.0434     6.0000    -0.0434     3.7816     3.7816    -0.0000
  9   0     6.0432     6.0000    -0.0432     3.7813     3.7813    -0.0000
 10   0     5.9182     6.0000     0.0818     3.9741     3.9741     0.0000
 11   0     5.9895     6.0000     0.0105     3.7441     3.7441    -0.0000
 12   0     5.9156     6.0000     0.0844     3.9768     3.9768    -0.0000
 13   0     7.3546     7.0000    -0.3546     3.1573     3.1573    -0.0000
 14   0     5.9180     6.0000     0.0820     3.9776     3.9776    -0.0000
 15   0     5.9879     6.0000     0.0121     3.7425     3.7425    -0.0000
 16   0     5.9187     6.0000     0.0813     3.9741     3.9741     0.0000
 17   0     6.0430     6.0000    -0.0430     3.7818     3.7818     0.0000
 18   0     6.0434     6.0000    -0.0434     3.7815     3.7815    -0.0000
 19   0     5.9193     6.0000     0.0807     3.9757     3.9757     0.0000
 20   0     7.3550     7.0000    -0.3550     3.1531     3.1531    -0.0000
 21   0     5.9889     6.0000     0.0111     3.7427     3.7427     0.0000
 22   0     5.9180     6.0000     0.0820     3.9777     3.9777     0.0000
 23   0     6.0431     6.0000    -0.0431     3.7816     3.7816    -0.0000
 24   0     6.0431     6.0000    -0.0431     3.7811     3.7811     0.0000
 25   0     5.9171     6.0000     0.0829     3.9769     3.9769    -0.0000
 26   0     7.3535     7.0000    -0.3535     3.1575     3.1575    -0.0000
 27   0     6.1264     6.0000    -0.1264     3.9043     3.9043     0.0000
 28   0     6.0068     6.0000    -0.0068     3.8430     3.8430     0.0000
 29   0     6.0473     6.0000    -0.0473     3.8312     3.8312    -0.0000
 30   0     6.0359     6.0000    -0.0359     3.8063     3.8063    -0.0000
 31   0     6.0472     6.0000    -0.0472     3.8310     3.8310    -0.0000
 32   0     6.0069     6.0000    -0.0069     3.8442     3.8442    -0.0000
 33   0     6.1252     6.0000    -0.1252     3.9037     3.9037    -0.0000
 34   0     6.0074     6.0000    -0.0074     3.8440     3.8440    -0.0000
 35   0     6.0477     6.0000    -0.0477     3.8313     3.8313     0.0000
 36   0     6.0354     6.0000    -0.0354     3.8061     3.8061    -0.0000
 37   0     6.0472     6.0000    -0.0472     3.8311     3.8311    -0.0000
 38   0     6.0085     6.0000    -0.0085     3.8438     3.8438    -0.0000
 39   0     6.0429     6.0000    -0.0429     3.7815     3.7815    -0.0000
 40   0     6.0431     6.0000    -0.0431     3.7819     3.7819     0.0000
 41   0     6.1273     6.0000    -0.1273     3.9056     3.9056     0.0000
 42   0     6.0070     6.0000    -0.0070     3.8428     3.8428     0.0000
 43   0     6.0473     6.0000    -0.0473     3.8312     3.8312    -0.0000
 44   0     6.0356     6.0000    -0.0356     3.8064     3.8064    -0.0000
 45   0     6.0474     6.0000    -0.0474     3.8307     3.8307     0.0000
 46   0     6.0062     6.0000    -0.0062     3.8431     3.8431     0.0000
 47   0     7.3557     7.0000    -0.3557     3.1519     3.1519     0.0000
 48   0     0.9498     1.0000     0.0502     0.9803     0.9803     0.0000
 49   0     0.9509     1.0000     0.0491     0.9802     0.9802    -0.0000
 50   0     0.9601     1.0000     0.0399     0.9914     0.9914     0.0000
 51   0     0.9606     1.0000     0.0394     0.9913     0.9913    -0.0000
 52   0     0.9508     1.0000     0.0492     0.9801     0.9801     0.0000
 53   0     0.9518     1.0000     0.0482     0.9970     0.9970     0.0000
 54   0     0.9519     1.0000     0.0481     0.9972     0.9972     0.0000
 55   0     0.9521     1.0000     0.0479     0.9972     0.9972    -0.0000
 56   0    29.4036    30.0000     0.5964     2.5201     2.5201     0.0000
 57   0     0.9517     1.0000     0.0483     0.9967     0.9967    -0.0000
 58   0     0.9515     1.0000     0.0485     0.9966     0.9966     0.0000
 59   0     0.9604     1.0000     0.0396     0.9914     0.9914     0.0000
 60   0     0.9507     1.0000     0.0493     0.9802     0.9802    -0.0000
 61   0     0.9499     1.0000     0.0501     0.9803     0.9803     0.0000
 62   0     0.9508     1.0000     0.0492     0.9802     0.9802    -0.0000
 63   0     0.9607     1.0000     0.0393     0.9914     0.9914     0.0000
 64   0     0.9606     1.0000     0.0394     0.9914     0.9914    -0.0000
 65   0     0.9507     1.0000     0.0493     0.9802     0.9802    -0.0000
 66   0     0.9499     1.0000     0.0501     0.9803     0.9803     0.0000
 67   0     0.9507     1.0000     0.0493     0.9801     0.9801     0.0000
 68   0     0.9601     1.0000     0.0399     0.9914     0.9914    -0.0000
 69   0     0.9518     1.0000     0.0482     0.9969     0.9969    -0.0000
 70   0     0.9519     1.0000     0.0481     0.9968     0.9968     0.0000
 71   0     0.9603     1.0000     0.0397     0.9914     0.9914     0.0000
 72   0     0.9507     1.0000     0.0493     0.9802     0.9802    -0.0000
 73   0     0.9498     1.0000     0.0502     0.9802     0.9802    -0.0000
 74   0     0.9507     1.0000     0.0493     0.9802     0.9802     0.0000
 75   0     0.9608     1.0000     0.0392     0.9914     0.9914    -0.0000
 76   0     0.9518     1.0000     0.0482     0.9974     0.9974    -0.0000
 77   0     5.7758     6.0000     0.2242     3.1700     3.1700    -0.0000
 78   0     7.9720     8.0000     0.0280     2.6237     2.6237    -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                1.376578
                0             6               5            6                1.376843
                0             6              48            1                0.991182
                1             6               2            6                1.377564
                1             6              49            1                0.988671
                2             6               3            6                1.374635
                2             6              50            1                0.992629
                3             6               4            6                1.374794
                3             6               6            6                0.988954
                4             6               5            6                1.377867
                4             6              51            1                0.992834
                5             6              52            1                0.988448
                6             6               7            6                1.310179
                6             6              25            6                1.308283
                7             6               8            6                1.158843
                7             6              47            7                1.286425
                8             6               9            6                1.537552
                8             6              76            1                0.988675
                9             6              10            6                1.158884
                9             6              53            1                0.988597
               10             6              11            6                1.309958
               10             6              47            7                1.285771
               11             6              12            6                1.310007
               11             6              41            6                0.988686
               12             6              13            7                1.288248
               12             6              40            6                1.158440
               13             7              14            6                1.289709
               13             7              56           30                0.453810
               14             6              15            6                1.309087
               14             6              39            6                1.158359
               15             6              16            6                1.309431
               15             6              33            6                0.988818
               16             6              17            6                1.158437
               16             6              20            7                1.286866
               17             6              18            6                1.538611
               17             6              54            1                0.988478
               18             6              19            6                1.158290
               18             6              55            1                0.988515
               19             6              20            7                1.287574
               19             6              21            6                1.310486
               20             7              56           30                0.456576
               21             6              22            6                1.309117
               21             6              27            6                0.988653
               22             6              23            6                1.158763
               22             6              26            7                1.289182
               23             6              24            6                1.539039
               23             6              57            1                0.988595
               24             6              25            6                1.158322
               24             6              58            1                0.988421
               25             6              26            7                1.289358
               26             7              56           30                0.453884
               27             6              28            6                1.374632
               27             6              32            6                1.375603
               28             6              29            6                1.377397
               28             6              59            1                0.992975
               29             6              30            6                1.376964
               29             6              60            1                0.988520
               30             6              31            6                1.376734
               30             6              61            1                0.991227
               31             6              32            6                1.377742
               31             6              62            1                0.988477
               32             6              63            1                0.992851
               33             6              34            6                1.375220
               33             6              38            6                1.374501
               34             6              35            6                1.377550
               34             6              64            1                0.992828
               35             6              36            6                1.376987
               35             6              65            1                0.988580
               36             6              37            6                1.376431
               36             6              66            1                0.991216
               37             6              38            6                1.377813
               37             6              67            1                0.988522
               38             6              68            1                0.992753
               39             6              40            6                1.539486
               39             6              69            1                0.988445
               40             6              70            1                0.988392
               41             6              42            6                1.375137
               41             6              46            6                1.375768
               42             6              43            6                1.377479
               42             6              71            1                0.992745
               43             6              44            6                1.376826
               43             6              72            1                0.988644
               44             6              45            6                1.377117
               44             6              73            1                0.991056
               45             6              46            6                1.376911
               45             6              74            1                0.988577
               46             6              75            1                0.992843
               47             7              56           30                0.457243
               56            30              77            6                0.547594
               77             6              78            8                2.589733
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 1
   prop. index: 1
        Van der Waals Correction:       -0.1249201913
# -----------------------------------------------------------
$ 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:    -3801.0891613732
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 2
   prop. index: 1
   Number of Alpha Electrons                181.9998974695 
   Number of Beta  Electrons                181.9998974695 
   Total number of  Electrons               363.9997949390 
   Exchange energy                         -259.6724004094 
   Correlation energy                       -12.7522453127 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -272.4246457221 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3801.0891613732 
# -----------------------------------------------------------
$ 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:               4379
     Surface Area:        2235.3441396158
     Dielectric Energy:     -0.0321700779
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 2
   prop. index: 1
        Van der Waals Correction:       -0.1247181418
# -----------------------------------------------------------
$ 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:    -3801.0935852756
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 3
   prop. index: 1
   Number of Alpha Electrons                181.9999066181 
   Number of Beta  Electrons                181.9999066181 
   Total number of  Electrons               363.9998132362 
   Exchange energy                         -259.6419830697 
   Correlation energy                       -12.7455533360 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -272.3875364057 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3801.0935852756 
# -----------------------------------------------------------
$ 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:               4380
     Surface Area:        2244.3226176985
     Dielectric Energy:     -0.0327299610
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 3
   prop. index: 1
        Van der Waals Correction:       -0.1242131827
# -----------------------------------------------------------
$ 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:    -3801.0945278805
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 4
   prop. index: 1
   Number of Alpha Electrons                181.9998870755 
   Number of Beta  Electrons                181.9998870755 
   Total number of  Electrons               363.9997741509 
   Exchange energy                         -259.6405877583 
   Correlation energy                       -12.7442120606 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -272.3847998188 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3801.0945278805 
# -----------------------------------------------------------
$ 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:               4384
     Surface Area:        2247.6309711008
     Dielectric Energy:     -0.0329051147
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 4
   prop. index: 1
        Van der Waals Correction:       -0.1240645164
# -----------------------------------------------------------
$ 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:    -3801.0952667252
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 5
   prop. index: 1
   Number of Alpha Electrons                181.9998708964 
   Number of Beta  Electrons                181.9998708964 
   Total number of  Electrons               363.9997417927 
   Exchange energy                         -259.6428059020 
   Correlation energy                       -12.7435038216 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -272.3863097236 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3801.0952667252 
# -----------------------------------------------------------
$ 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:               4383
     Surface Area:        2250.6343591910
     Dielectric Energy:     -0.0330526407
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 5
   prop. index: 1
        Van der Waals Correction:       -0.1239550378
# -----------------------------------------------------------
$ 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:    -3801.0956895420
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 6
   prop. index: 1
   Number of Alpha Electrons                181.9998565805 
   Number of Beta  Electrons                181.9998565805 
   Total number of  Electrons               363.9997131611 
   Exchange energy                         -259.6480681952 
   Correlation energy                       -12.7436487586 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -272.3917169538 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3801.0956895420 
# -----------------------------------------------------------
$ 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:               4390
     Surface Area:        2252.3001430053
     Dielectric Energy:     -0.0330860484
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 6
   prop. index: 1
        Van der Waals Correction:       -0.1239083047
# -----------------------------------------------------------
$ 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:    -3801.0958652187
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 7
   prop. index: 1
   Number of Alpha Electrons                181.9998547137 
   Number of Beta  Electrons                181.9998547137 
   Total number of  Electrons               363.9997094275 
   Exchange energy                         -259.6510375371 
   Correlation energy                       -12.7439348845 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -272.3949724216 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3801.0958652187 
# -----------------------------------------------------------
$ 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:               4391
     Surface Area:        2252.9067443041
     Dielectric Energy:     -0.0330216304
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 7
   prop. index: 1
        Van der Waals Correction:       -0.1238993215
# -----------------------------------------------------------
$ 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:    -3801.0959464179
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 8
   prop. index: 1
   Number of Alpha Electrons                181.9998565657 
   Number of Beta  Electrons                181.9998565657 
   Total number of  Electrons               363.9997131313 
   Exchange energy                         -259.6521748144 
   Correlation energy                       -12.7441490710 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -272.3963238854 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3801.0959464179 
# -----------------------------------------------------------
$ 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:               4392
     Surface Area:        2252.8697981971
     Dielectric Energy:     -0.0328859496
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 8
   prop. index: 1
        Van der Waals Correction:       -0.1239085687
# -----------------------------------------------------------
$ 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:    -3801.0960306394
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 9
   prop. index: 1
   Number of Alpha Electrons                181.9998645837 
   Number of Beta  Electrons                181.9998645837 
   Total number of  Electrons               363.9997291674 
   Exchange energy                         -259.6524044791 
   Correlation energy                       -12.7442601803 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -272.3966646595 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3801.0960306394 
# -----------------------------------------------------------
$ 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:               4394
     Surface Area:        2252.6011790621
     Dielectric Energy:     -0.0326312635
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 9
   prop. index: 1
        Van der Waals Correction:       -0.1239294736
# -----------------------------------------------------------
$ 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:    -3801.0961127008
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 10
   prop. index: 1
   Number of Alpha Electrons                181.9998707434 
   Number of Beta  Electrons                181.9998707434 
   Total number of  Electrons               363.9997414869 
   Exchange energy                         -259.6518663205 
   Correlation energy                       -12.7441717001 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -272.3960380206 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3801.0961127008 
# -----------------------------------------------------------
$ 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:               4389
     Surface Area:        2252.4211544104
     Dielectric Energy:     -0.0322677130
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 10
   prop. index: 1
        Van der Waals Correction:       -0.1239640121
# -----------------------------------------------------------
$ 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:    -3801.0961802913
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 11
   prop. index: 1
   Number of Alpha Electrons                181.9998770531 
   Number of Beta  Electrons                181.9998770531 
   Total number of  Electrons               363.9997541062 
   Exchange energy                         -259.6509054987 
   Correlation energy                       -12.7438024085 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -272.3947079072 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3801.0961802913 
# -----------------------------------------------------------
$ 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:               4391
     Surface Area:        2252.6729631110
     Dielectric Energy:     -0.0319101143
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 11
   prop. index: 1
        Van der Waals Correction:       -0.1239976067
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 12
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 12
   prop. index: 1
        SCF Energy:    -3801.0962152465
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 12
   prop. index: 1
   Number of Alpha Electrons                181.9998719971 
   Number of Beta  Electrons                181.9998719971 
   Total number of  Electrons               363.9997439942 
   Exchange energy                         -259.6500743829 
   Correlation energy                       -12.7433244543 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -272.3933988372 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3801.0962152465 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 12
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4392
     Surface Area:        2253.4781032697
     Dielectric Energy:     -0.0316974596
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 12
   prop. index: 1
        Van der Waals Correction:       -0.1240158695
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 13
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 13
   prop. index: 1
        SCF Energy:    -3801.0962283158
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 13
   prop. index: 1
   Number of Alpha Electrons                181.9998685512 
   Number of Beta  Electrons                181.9998685512 
   Total number of  Electrons               363.9997371024 
   Exchange energy                         -259.6500264256 
   Correlation energy                       -12.7430951656 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -272.3931215912 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3801.0962283158 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 13
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4392
     Surface Area:        2254.0701661821
     Dielectric Energy:     -0.0316523018
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 13
   prop. index: 1
        Van der Waals Correction:       -0.1240181891
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 14
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 14
   prop. index: 1
        SCF Energy:    -3801.0962358223
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 14
   prop. index: 1
   Number of Alpha Electrons                181.9998647318 
   Number of Beta  Electrons                181.9998647318 
   Total number of  Electrons               363.9997294635 
   Exchange energy                         -259.6501707857 
   Correlation energy                       -12.7429983157 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -272.3931691015 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3801.0962358223 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 14
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4391
     Surface Area:        2254.3997097718
     Dielectric Energy:     -0.0316463373
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 14
   prop. index: 1
        Van der Waals Correction:       -0.1240170426
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 15
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 15
   prop. index: 1
        SCF Energy:    -3801.0962383836
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 15
   prop. index: 1
   Number of Alpha Electrons                181.9998631310 
   Number of Beta  Electrons                181.9998631310 
   Total number of  Electrons               363.9997262620 
   Exchange energy                         -259.6502938977 
   Correlation energy                       -12.7429784633 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -272.3932723610 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3801.0962383836 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 15
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4392
     Surface Area:        2254.4756199869
     Dielectric Energy:     -0.0316422472
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 15
   prop. index: 1
        Van der Waals Correction:       -0.1240182408
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 16
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 16
   prop. index: 1
        SCF Energy:    -3801.0962382901
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 16
   prop. index: 1
   Number of Alpha Electrons                181.9998628449 
   Number of Beta  Electrons                181.9998628449 
   Total number of  Electrons               363.9997256898 
   Exchange energy                         -259.6502632568 
   Correlation energy                       -12.7429882827 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -272.3932515395 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3801.0962382901 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 16
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4393
     Surface Area:        2254.3333223785
     Dielectric Energy:     -0.0316329026
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 16
   prop. index: 1
        Van der Waals Correction:       -0.1240207030
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 17
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 17
   prop. index: 1
        SCF Energy:    -3801.0962363174
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 17
   prop. index: 1
   Number of Alpha Electrons                181.9998635089 
   Number of Beta  Electrons                181.9998635089 
   Total number of  Electrons               363.9997270177 
   Exchange energy                         -259.6501621649 
   Correlation energy                       -12.7430233785 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -272.3931855434 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3801.0962363174 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 17
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4394
     Surface Area:        2254.0466699682
     Dielectric Energy:     -0.0316221506
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 17
   prop. index: 1
        Van der Waals Correction:       -0.1240251727
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 18
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 18
   prop. index: 1
        SCF Energy:    -3801.0962336169
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 18
   prop. index: 1
   Number of Alpha Electrons                181.9998645389 
   Number of Beta  Electrons                181.9998645389 
   Total number of  Electrons               363.9997290778 
   Exchange energy                         -259.6500685489 
   Correlation energy                       -12.7430747320 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -272.3931432808 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3801.0962336169 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 18
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4394
     Surface Area:        2253.6560803770
     Dielectric Energy:     -0.0316155089
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 18
   prop. index: 1
        Van der Waals Correction:       -0.1240303299
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 19
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 19
   prop. index: 1
        SCF Energy:    -3801.0962290097
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 19
   prop. index: 1
   Number of Alpha Electrons                181.9998651527 
   Number of Beta  Electrons                181.9998651527 
   Total number of  Electrons               363.9997303055 
   Exchange energy                         -259.6500580070 
   Correlation energy                       -12.7431471066 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -272.3932051135 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3801.0962290097 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 19
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4390
     Surface Area:        2253.1883504578
     Dielectric Energy:     -0.0316124739
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 19
   prop. index: 1
        Van der Waals Correction:       -0.1240378400
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 20
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 20
   prop. index: 1
        SCF Energy:    -3801.0962239035
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 20
   prop. index: 1
   Number of Alpha Electrons                181.9998649136 
   Number of Beta  Electrons                181.9998649136 
   Total number of  Electrons               363.9997298272 
   Exchange energy                         -259.6501875959 
   Correlation energy                       -12.7432085609 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -272.3933961567 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3801.0962239035 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 20
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4390
     Surface Area:        2252.8580540533
     Dielectric Energy:     -0.0316151895
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 20
   prop. index: 1
        Van der Waals Correction:       -0.1240451770
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 21
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 21
   prop. index: 1
        SCF Energy:    -3801.0962186336
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 21
   prop. index: 1
   Number of Alpha Electrons                181.9998631606 
   Number of Beta  Electrons                181.9998631606 
   Total number of  Electrons               363.9997263213 
   Exchange energy                         -259.6504106589 
   Correlation energy                       -12.7432562379 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -272.3936668968 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3801.0962186336 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 21
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4388
     Surface Area:        2252.6448101872
     Dielectric Energy:     -0.0316233138
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 21
   prop. index: 1
        Van der Waals Correction:       -0.1240527897
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 22
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 22
   prop. index: 1
        SCF Energy:    -3801.0962140478
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 22
   prop. index: 1
   Number of Alpha Electrons                181.9998601744 
   Number of Beta  Electrons                181.9998601744 
   Total number of  Electrons               363.9997203487 
   Exchange energy                         -259.6506341380 
   Correlation energy                       -12.7432684764 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -272.3939026144 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3801.0962140478 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 22
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4390
     Surface Area:        2252.6396705836
     Dielectric Energy:     -0.0316335009
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 22
   prop. index: 1
        Van der Waals Correction:       -0.1240592615
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 23
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 23
   prop. index: 1
        SCF Energy:    -3801.0962120732
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 23
   prop. index: 1
   Number of Alpha Electrons                181.9998563120 
   Number of Beta  Electrons                181.9998563120 
   Total number of  Electrons               363.9997126240 
   Exchange energy                         -259.6506918276 
   Correlation energy                       -12.7432255327 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -272.3939173603 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3801.0962120732 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 23
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4393
     Surface Area:        2252.8670629994
     Dielectric Energy:     -0.0316401430
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 23
   prop. index: 1
        Van der Waals Correction:       -0.1240620235
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 24
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 24
   prop. index: 1
        SCF Energy:    -3801.0962131541
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 24
   prop. index: 1
   Number of Alpha Electrons                181.9998538236 
   Number of Beta  Electrons                181.9998538236 
   Total number of  Electrons               363.9997076471 
   Exchange energy                         -259.6505242031 
   Correlation energy                       -12.7431580538 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -272.3936822569 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3801.0962131541 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 24
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4394
     Surface Area:        2253.1339117883
     Dielectric Energy:     -0.0316382905
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 24
   prop. index: 1
        Van der Waals Correction:       -0.1240608138
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 25
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 25
   prop. index: 1
        SCF Energy:    -3801.0962148769
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 25
   prop. index: 1
   Number of Alpha Electrons                181.9998527481 
   Number of Beta  Electrons                181.9998527481 
   Total number of  Electrons               363.9997054962 
   Exchange energy                         -259.6502909650 
   Correlation energy                       -12.7431123704 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -272.3934033354 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3801.0962148769 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 25
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4393
     Surface Area:        2253.2258127492
     Dielectric Energy:     -0.0316310317
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 25
   prop. index: 1
        Van der Waals Correction:       -0.1240588315
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 26
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 26
   prop. index: 1
        SCF Energy:    -3801.0962154694
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 26
   prop. index: 1
   Number of Alpha Electrons                181.9998517155 
   Number of Beta  Electrons                181.9998517155 
   Total number of  Electrons               363.9997034311 
   Exchange energy                         -259.6501004290 
   Correlation energy                       -12.7430956842 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -272.3931961132 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3801.0962154694 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 26
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4393
     Surface Area:        2253.1813721677
     Dielectric Energy:     -0.0316230364
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 26
   prop. index: 1
        Van der Waals Correction:       -0.1240583742
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 27
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 27
   prop. index: 1
        SCF Energy:    -3801.0962138124
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 27
   prop. index: 1
   Number of Alpha Electrons                181.9998496552 
   Number of Beta  Electrons                181.9998496552 
   Total number of  Electrons               363.9996993104 
   Exchange energy                         -259.6499616654 
   Correlation energy                       -12.7431055192 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -272.3930671846 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3801.0962138124 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 27
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4391
     Surface Area:        2252.9904801908
     Dielectric Energy:     -0.0316151426
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 27
   prop. index: 1
        Van der Waals Correction:       -0.1240601495
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 28
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 28
   prop. index: 1
        SCF Energy:    -3801.0962076824
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 28
   prop. index: 1
   Number of Alpha Electrons                181.9998445653 
   Number of Beta  Electrons                181.9998445653 
   Total number of  Electrons               363.9996891305 
   Exchange energy                         -259.6499409194 
   Correlation energy                       -12.7431510757 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -272.3930919950 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3801.0962076824 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 28
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4391
     Surface Area:        2252.6745544069
     Dielectric Energy:     -0.0316076073
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 28
   prop. index: 1
        Van der Waals Correction:       -0.1240663125
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 29
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 29
   prop. index: 1
        SCF Energy:    -3801.0961155711
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 29
   prop. index: 1
   Number of Alpha Electrons                181.9998210078 
   Number of Beta  Electrons                181.9998210078 
   Total number of  Electrons               363.9996420155 
   Exchange energy                         -259.6502813100 
   Correlation energy                       -12.7433862762 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -272.3936675862 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3801.0961155711 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 29
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4388
     Surface Area:        2252.4026769024
     Dielectric Energy:     -0.0315435919
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 29
   prop. index: 1
        Van der Waals Correction:       -0.1241244091
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 30
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 30
   prop. index: 1
        SCF Energy:    -3801.0962091673
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 30
   prop. index: 1
   Number of Alpha Electrons                181.9998399466 
   Number of Beta  Electrons                181.9998399466 
   Total number of  Electrons               363.9996798931 
   Exchange energy                         -259.6502552124 
   Correlation energy                       -12.7432313485 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -272.3934865609 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3801.0962091673 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 30
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4395
     Surface Area:        2252.2981387344
     Dielectric Energy:     -0.0316070728
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 30
   prop. index: 1
        Van der Waals Correction:       -0.1240726507
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 31
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 31
   prop. index: 1
        SCF Energy:    -3801.0962080282
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 31
   prop. index: 1
   Number of Alpha Electrons                181.9998379004 
   Number of Beta  Electrons                181.9998379004 
   Total number of  Electrons               363.9996758007 
   Exchange energy                         -259.6503837582 
   Correlation energy                       -12.7432493249 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -272.3936330831 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3801.0962080282 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 31
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4394
     Surface Area:        2252.2887046059
     Dielectric Energy:     -0.0316026607
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 31
   prop. index: 1
        Van der Waals Correction:       -0.1240789621
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 32
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 32
   prop. index: 1
        SCF Energy:    -3801.0961945780
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 32
   prop. index: 1
   Number of Alpha Electrons                181.9998301227 
   Number of Beta  Electrons                181.9998301227 
   Total number of  Electrons               363.9996602454 
   Exchange energy                         -259.6510001788 
   Correlation energy                       -12.7433114756 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -272.3943116544 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3801.0961945780 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 32
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4390
     Surface Area:        2252.5748180643
     Dielectric Energy:     -0.0315557304
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 32
   prop. index: 1
        Van der Waals Correction:       -0.1241192433
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 33
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 33
   prop. index: 1
        SCF Energy:    -3801.0961939111
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 33
   prop. index: 1
   Number of Alpha Electrons                181.9998297180 
   Number of Beta  Electrons                181.9998297180 
   Total number of  Electrons               363.9996594360 
   Exchange energy                         -259.6508982070 
   Correlation energy                       -12.7432921201 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -272.3941903272 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3801.0961939111 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 33
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4387
     Surface Area:        2252.6577366602
     Dielectric Energy:     -0.0315297137
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 33
   prop. index: 1
        Van der Waals Correction:       -0.1241286473
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 34
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 34
   prop. index: 1
        SCF Energy:    -3801.0961863193
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 34
   prop. index: 1
   Number of Alpha Electrons                181.9998292422 
   Number of Beta  Electrons                181.9998292422 
   Total number of  Electrons               363.9996584843 
   Exchange energy                         -259.6504928302 
   Correlation energy                       -12.7432507651 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -272.3937435953 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3801.0961863193 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 34
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4387
     Surface Area:        2252.8120399948
     Dielectric Energy:     -0.0314705576
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 34
   prop. index: 1
        Van der Waals Correction:       -0.1241490692
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 35
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 35
   prop. index: 1
        SCF Energy:    -3801.0961800831
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 35
   prop. index: 1
   Number of Alpha Electrons                181.9998298773 
   Number of Beta  Electrons                181.9998298773 
   Total number of  Electrons               363.9996597546 
   Exchange energy                         -259.6501918109 
   Correlation energy                       -12.7432173743 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -272.3934091852 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3801.0961800831 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 35
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4388
     Surface Area:        2252.8857218139
     Dielectric Energy:     -0.0314348910
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 35
   prop. index: 1
        Van der Waals Correction:       -0.1241612123
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 36
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 36
   prop. index: 1
        SCF Energy:    -3801.0961791677
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 36
   prop. index: 1
   Number of Alpha Electrons                181.9998327745 
   Number of Beta  Electrons                181.9998327745 
   Total number of  Electrons               363.9996655490 
   Exchange energy                         -259.6499902861 
   Correlation energy                       -12.7431835094 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -272.3931737955 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3801.0961791677 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 36
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4389
     Surface Area:        2252.9617413288
     Dielectric Energy:     -0.0314100196
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 36
   prop. index: 1
        Van der Waals Correction:       -0.1241669513
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 37
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 37
   prop. index: 1
        SCF Energy:    -3801.0961855081
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 37
   prop. index: 1
   Number of Alpha Electrons                181.9998357047 
   Number of Beta  Electrons                181.9998357047 
   Total number of  Electrons               363.9996714094 
   Exchange energy                         -259.6500810430 
   Correlation energy                       -12.7431903606 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -272.3932714036 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3801.0961855081 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 37
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4387
     Surface Area:        2252.8601052076
     Dielectric Energy:     -0.0314173391
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 37
   prop. index: 1
        Van der Waals Correction:       -0.1241617147
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 38
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 38
   prop. index: 1
        SCF Energy:    -3801.0961905228
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 38
   prop. index: 1
   Number of Alpha Electrons                181.9998359904 
   Number of Beta  Electrons                181.9998359904 
   Total number of  Electrons               363.9996719808 
   Exchange energy                         -259.6503020700 
   Correlation energy                       -12.7432320244 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -272.3935340944 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3801.0961905228 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 38
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4389
     Surface Area:        2252.7037011668
     Dielectric Energy:     -0.0314368405
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 38
   prop. index: 1
        Van der Waals Correction:       -0.1241572101
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 39
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 39
   prop. index: 1
        SCF Energy:    -3801.0961924591
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 39
   prop. index: 1
   Number of Alpha Electrons                181.9998345212 
   Number of Beta  Electrons                181.9998345212 
   Total number of  Electrons               363.9996690424 
   Exchange energy                         -259.6504596337 
   Correlation energy                       -12.7432664642 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -272.3937260979 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3801.0961924591 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 39
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4389
     Surface Area:        2252.5791489914
     Dielectric Energy:     -0.0314519275
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 39
   prop. index: 1
        Van der Waals Correction:       -0.1241556220
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 40
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 40
   prop. index: 1
        SCF Energy:    -3801.0961922616
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 40
   prop. index: 1
   Number of Alpha Electrons                181.9998329356 
   Number of Beta  Electrons                181.9998329356 
   Total number of  Electrons               363.9996658712 
   Exchange energy                         -259.6504765685 
   Correlation energy                       -12.7432698476 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -272.3937464162 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3801.0961922616 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 40
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4389
     Surface Area:        2252.5769146178
     Dielectric Energy:     -0.0314552212
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 40
   prop. index: 1
        Van der Waals Correction:       -0.1241562079
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 41
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 41
   prop. index: 1
        SCF Energy:    -3801.0961910836
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 41
   prop. index: 1
   Number of Alpha Electrons                181.9998309530 
   Number of Beta  Electrons                181.9998309530 
   Total number of  Electrons               363.9996619059 
   Exchange energy                         -259.6504206360 
   Correlation energy                       -12.7432556358 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -272.3936762719 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3801.0961910836 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 41
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4388
     Surface Area:        2252.6255973845
     Dielectric Energy:     -0.0314517466
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 41
   prop. index: 1
        Van der Waals Correction:       -0.1241578948
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 42
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 42
   prop. index: 1
        SCF Energy:    -3801.0961916712
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 42
   prop. index: 1
   Number of Alpha Electrons                181.9998301735 
   Number of Beta  Electrons                181.9998301735 
   Total number of  Electrons               363.9996603470 
   Exchange energy                         -259.6503330870 
   Correlation energy                       -12.7432297542 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -272.3935628412 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3801.0961916712 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 42
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4390
     Surface Area:        2252.6985498492
     Dielectric Energy:     -0.0314474297
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 42
   prop. index: 1
        Van der Waals Correction:       -0.1241570413
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 43
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 43
   prop. index: 1
        SCF Energy:    -3801.0961935635
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 43
   prop. index: 1
   Number of Alpha Electrons                181.9998305185 
   Number of Beta  Electrons                181.9998305185 
   Total number of  Electrons               363.9996610370 
   Exchange energy                         -259.6502603620 
   Correlation energy                       -12.7432092567 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -272.3934696187 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3801.0961935635 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 43
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4389
     Surface Area:        2252.7278284802
     Dielectric Energy:     -0.0314441846
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 43
   prop. index: 1
        Van der Waals Correction:       -0.1241547569
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 44
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 44
   prop. index: 1
        SCF Energy:    -3801.0961983272
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 44
   prop. index: 1
   Number of Alpha Electrons                181.9998319796 
   Number of Beta  Electrons                181.9998319796 
   Total number of  Electrons               363.9996639592 
   Exchange energy                         -259.6502071306 
   Correlation energy                       -12.7431867134 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -272.3933938440 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3801.0961983272 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 44
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4391
     Surface Area:        2252.7614881018
     Dielectric Energy:     -0.0314456483
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 44
   prop. index: 1
        Van der Waals Correction:       -0.1241488313
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 45
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 45
   prop. index: 1
        SCF Energy:    -3801.0962031138
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 45
   prop. index: 1
   Number of Alpha Electrons                181.9998334111 
   Number of Beta  Electrons                181.9998334111 
   Total number of  Electrons               363.9996668221 
   Exchange energy                         -259.6502177798 
   Correlation energy                       -12.7431827009 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -272.3934004807 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3801.0962031138 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 45
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4391
     Surface Area:        2252.7364240289
     Dielectric Energy:     -0.0314516815
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 45
   prop. index: 1
        Van der Waals Correction:       -0.1241435939
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 46
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 46
   prop. index: 1
        SCF Energy:    -3801.0962134780
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 46
   prop. index: 1
   Number of Alpha Electrons                181.9998364742 
   Number of Beta  Electrons                181.9998364742 
   Total number of  Electrons               363.9996729483 
   Exchange energy                         -259.6502639257 
   Correlation energy                       -12.7431783348 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -272.3934422605 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3801.0962134780 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 46
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4392
     Surface Area:        2252.7055673152
     Dielectric Energy:     -0.0314683036
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 46
   prop. index: 1
        Van der Waals Correction:       -0.1241328454
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 47
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 47
   prop. index: 1
        SCF Energy:    -3801.0962188557
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 47
   prop. index: 1
   Number of Alpha Electrons                181.9998380851 
   Number of Beta  Electrons                181.9998380851 
   Total number of  Electrons               363.9996761702 
   Exchange energy                         -259.6503093257 
   Correlation energy                       -12.7431792147 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -272.3934885404 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3801.0962188557 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 47
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4393
     Surface Area:        2252.6948517923
     Dielectric Energy:     -0.0314775066
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 47
   prop. index: 1
        Van der Waals Correction:       -0.1241283189
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 48
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 48
   prop. index: 1
        SCF Energy:    -3801.0962215260
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 48
   prop. index: 1
   Number of Alpha Electrons                181.9998390506 
   Number of Beta  Electrons                181.9998390506 
   Total number of  Electrons               363.9996781013 
   Exchange energy                         -259.6503926928 
   Correlation energy                       -12.7431875966 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -272.3935802893 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3801.0962215260 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 48
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4395
     Surface Area:        2252.7277536695
     Dielectric Energy:     -0.0314811895
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 48
   prop. index: 1
        Van der Waals Correction:       -0.1241289052
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 49
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 49
   prop. index: 1
        SCF Energy:    -3801.0962265063
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 49
   prop. index: 1
   Number of Alpha Electrons                181.9998395032 
   Number of Beta  Electrons                181.9998395032 
   Total number of  Electrons               363.9996790065 
   Exchange energy                         -259.6504072186 
   Correlation energy                       -12.7431742984 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -272.3935815170 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3801.0962265063 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 49
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4393
     Surface Area:        2252.8462780454
     Dielectric Energy:     -0.0314858951
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 49
   prop. index: 1
        Van der Waals Correction:       -0.1241277759
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 50
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 50
   prop. index: 1
        SCF Energy:    -3801.0962285170
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 50
   prop. index: 1
   Number of Alpha Electrons                181.9998393232 
   Number of Beta  Electrons                181.9998393232 
   Total number of  Electrons               363.9996786465 
   Exchange energy                         -259.6503228465 
   Correlation energy                       -12.7431377331 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -272.3934605796 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3801.0962285170 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 50
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4393
     Surface Area:        2253.0775701314
     Dielectric Energy:     -0.0314760708
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 50
   prop. index: 1
        Van der Waals Correction:       -0.1241316985
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 51
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 51
   prop. index: 1
        SCF Energy:    -3801.0962217125
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 51
   prop. index: 1
   Number of Alpha Electrons                181.9998369816 
   Number of Beta  Electrons                181.9998369816 
   Total number of  Electrons               363.9996739633 
   Exchange energy                         -259.6501691085 
   Correlation energy                       -12.7430949600 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -272.3932640685 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3801.0962217125 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 51
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4391
     Surface Area:        2253.3176582109
     Dielectric Energy:     -0.0314446758
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 51
   prop. index: 1
        Van der Waals Correction:       -0.1241459665
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 52
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 52
   prop. index: 1
        SCF Energy:    -3801.0961918536
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 52
   prop. index: 1
   Number of Alpha Electrons                181.9998305792 
   Number of Beta  Electrons                181.9998305792 
   Total number of  Electrons               363.9996611584 
   Exchange energy                         -259.6499631760 
   Correlation energy                       -12.7430490354 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -272.3930122114 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3801.0961918536 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 52
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4389
     Surface Area:        2253.5238255796
     Dielectric Energy:     -0.0313678661
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 52
   prop. index: 1
        Van der Waals Correction:       -0.1241857483
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 53
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 53
   prop. index: 1
        SCF Energy:    -3801.0959781173
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 53
   prop. index: 1
   Number of Alpha Electrons                181.9998202913 
   Number of Beta  Electrons                181.9998202913 
   Total number of  Electrons               363.9996405827 
   Exchange energy                         -259.6492768523 
   Correlation energy                       -12.7429774536 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -272.3922543059 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3801.0959781173 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 53
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4386
     Surface Area:        2254.6380627098
     Dielectric Energy:     -0.0310686480
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 53
   prop. index: 1
        Van der Waals Correction:       -0.1243779425
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 54
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 54
   prop. index: 1
        SCF Energy:    -3801.0961559265
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 54
   prop. index: 1
   Number of Alpha Electrons                181.9998283631 
   Number of Beta  Electrons                181.9998283631 
   Total number of  Electrons               363.9996567261 
   Exchange energy                         -259.6498687112 
   Correlation energy                       -12.7430504424 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -272.3929191537 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3801.0961559265 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 54
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4389
     Surface Area:        2253.4809659860
     Dielectric Energy:     -0.0312886276
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 54
   prop. index: 1
        Van der Waals Correction:       -0.1242275563
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 55
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 55
   prop. index: 1
        SCF Energy:    -3801.0961182414
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 55
   prop. index: 1
   Number of Alpha Electrons                181.9998280096 
   Number of Beta  Electrons                181.9998280096 
   Total number of  Electrons               363.9996560191 
   Exchange energy                         -259.6497801172 
   Correlation energy                       -12.7430319342 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -272.3928120514 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3801.0961182414 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 55
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4383
     Surface Area:        2253.7194882064
     Dielectric Energy:     -0.0312237781
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 55
   prop. index: 1
        Van der Waals Correction:       -0.1242680222
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 56
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 56
   prop. index: 1
        SCF Energy:    -3801.0958600978
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 56
   prop. index: 1
   Number of Alpha Electrons                181.9998002089 
   Number of Beta  Electrons                181.9998002089 
   Total number of  Electrons               363.9996004177 
   Exchange energy                         -259.6494504412 
   Correlation energy                       -12.7430749914 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -272.3925254326 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3801.0958600978 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 56
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4385
     Surface Area:        2254.6586547328
     Dielectric Energy:     -0.0309342409
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 56
   prop. index: 1
        Van der Waals Correction:       -0.1244907461
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 57
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 57
   prop. index: 1
        SCF Energy:    -3801.0960343460
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 57
   prop. index: 1
   Number of Alpha Electrons                181.9998257038 
   Number of Beta  Electrons                181.9998257038 
   Total number of  Electrons               363.9996514076 
   Exchange energy                         -259.6496761710 
   Correlation energy                       -12.7430389494 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -272.3927151204 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3801.0960343460 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 57
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4383
     Surface Area:        2254.3293786443
     Dielectric Energy:     -0.0310994756
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 57
   prop. index: 1
        Van der Waals Correction:       -0.1243516082
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 58
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 58
   prop. index: 1
        SCF Energy:    -3801.0961529539
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 58
   prop. index: 1
   Number of Alpha Electrons                181.9998137079 
   Number of Beta  Electrons                181.9998137079 
   Total number of  Electrons               363.9996274158 
   Exchange energy                         -259.6502630453 
   Correlation energy                       -12.7432148485 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -272.3934778939 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3801.0961529539 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 58
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4385
     Surface Area:        2252.8265492043
     Dielectric Energy:     -0.0313384689
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 58
   prop. index: 1
        Van der Waals Correction:       -0.1242178741
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 59
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 59
   prop. index: 1
        SCF Energy:    -3801.0961641804
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 59
   prop. index: 1
   Number of Alpha Electrons                181.9998283564 
   Number of Beta  Electrons                181.9998283564 
   Total number of  Electrons               363.9996567128 
   Exchange energy                         -259.6500864977 
   Correlation energy                       -12.7431009801 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -272.3931874778 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3801.0961641804 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 59
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4388
     Surface Area:        2253.3880575885
     Dielectric Energy:     -0.0312935027
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 59
   prop. index: 1
        Van der Waals Correction:       -0.1242259034
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 60
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 60
   prop. index: 1
        SCF Energy:    -3801.0960223910
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 60
   prop. index: 1
   Number of Alpha Electrons                181.9998321283 
   Number of Beta  Electrons                181.9998321283 
   Total number of  Electrons               363.9996642566 
   Exchange energy                         -259.6496250848 
   Correlation energy                       -12.7430081711 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -272.3926332559 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3801.0960223910 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 60
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4384
     Surface Area:        2254.6345629515
     Dielectric Energy:     -0.0310802688
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 60
   prop. index: 1
        Van der Waals Correction:       -0.1243569545
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 61
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 61
   prop. index: 1
        SCF Energy:    -3801.0961059023
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 61
   prop. index: 1
   Number of Alpha Electrons                181.9998269072 
   Number of Beta  Electrons                181.9998269072 
   Total number of  Electrons               363.9996538145 
   Exchange energy                         -259.6499425138 
   Correlation energy                       -12.7430980612 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -272.3930405750 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3801.0961059023 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 61
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4384
     Surface Area:        2253.6596183443
     Dielectric Energy:     -0.0311919294
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 61
   prop. index: 1
        Van der Waals Correction:       -0.1242900671
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 62
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 62
   prop. index: 1
        SCF Energy:    -3801.0960761324
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 62
   prop. index: 1
   Number of Alpha Electrons                181.9998247258 
   Number of Beta  Electrons                181.9998247258 
   Total number of  Electrons               363.9996494517 
   Exchange energy                         -259.6499187788 
   Correlation energy                       -12.7431171175 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -272.3930358963 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3801.0960761324 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 62
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4384
     Surface Area:        2253.7926181812
     Dielectric Energy:     -0.0311503798
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 62
   prop. index: 1
        Van der Waals Correction:       -0.1243206449
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 63
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 63
   prop. index: 1
        SCF Energy:    -3801.0960548066
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 63
   prop. index: 1
   Number of Alpha Electrons                181.9998240362 
   Number of Beta  Electrons                181.9998240362 
   Total number of  Electrons               363.9996480723 
   Exchange energy                         -259.6498847296 
   Correlation energy                       -12.7431245645 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -272.3930092940 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3801.0960548066 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 63
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4383
     Surface Area:        2253.9545460144
     Dielectric Energy:     -0.0311192722
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 63
   prop. index: 1
        Van der Waals Correction:       -0.1243430931
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 64
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 64
   prop. index: 1
        SCF Energy:    -3801.0960567512
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 64
   prop. index: 1
   Number of Alpha Electrons                181.9998238841 
   Number of Beta  Electrons                181.9998238841 
   Total number of  Electrons               363.9996477682 
   Exchange energy                         -259.6499168687 
   Correlation energy                       -12.7431399404 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -272.3930568091 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3801.0960567512 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 64
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4384
     Surface Area:        2253.9236227312
     Dielectric Energy:     -0.0311215159
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 64
   prop. index: 1
        Van der Waals Correction:       -0.1243429699
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 65
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 65
   prop. index: 1
        SCF Energy:    -3801.0960580266
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 65
   prop. index: 1
   Number of Alpha Electrons                181.9998232798 
   Number of Beta  Electrons                181.9998232798 
   Total number of  Electrons               363.9996465596 
   Exchange energy                         -259.6500770860 
   Correlation energy                       -12.7432205916 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -272.3932976776 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3801.0960580266 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 65
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4382
     Surface Area:        2253.7535282658
     Dielectric Energy:     -0.0311245301
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 65
   prop. index: 1
        Van der Waals Correction:       -0.1243467468
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 66
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 66
   prop. index: 1
        SCF Energy:    -3801.0960557799
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 66
   prop. index: 1
   Number of Alpha Electrons                181.9998231608 
   Number of Beta  Electrons                181.9998231608 
   Total number of  Electrons               363.9996463216 
   Exchange energy                         -259.6500967450 
   Correlation energy                       -12.7432331063 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -272.3933298513 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3801.0960557799 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 66
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4382
     Surface Area:        2253.7658863779
     Dielectric Energy:     -0.0311215016
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 66
   prop. index: 1
        Van der Waals Correction:       -0.1243496613
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 67
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 67
   prop. index: 1
        SCF Energy:    -3801.0960548631
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 67
   prop. index: 1
   Number of Alpha Electrons                181.9998232465 
   Number of Beta  Electrons                181.9998232465 
   Total number of  Electrons               363.9996464929 
   Exchange energy                         -259.6501113483 
   Correlation energy                       -12.7432418055 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -272.3933531538 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3801.0960548631 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 67
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4383
     Surface Area:        2253.7567367420
     Dielectric Energy:     -0.0311201146
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 67
   prop. index: 1
        Van der Waals Correction:       -0.1243511594
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 68
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 68
   prop. index: 1
        SCF Energy:    -3801.0960552758
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 68
   prop. index: 1
   Number of Alpha Electrons                181.9998234628 
   Number of Beta  Electrons                181.9998234628 
   Total number of  Electrons               363.9996469256 
   Exchange energy                         -259.6501168204 
   Correlation energy                       -12.7432470179 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -272.3933638383 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3801.0960552758 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 68
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4383
     Surface Area:        2253.7491133193
     Dielectric Energy:     -0.0311217706
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 68
   prop. index: 1
        Van der Waals Correction:       -0.1243509031
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 69
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 69
   prop. index: 1
        SCF Energy:    -3801.0960562196
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 69
   prop. index: 1
   Number of Alpha Electrons                181.9998232379 
   Number of Beta  Electrons                181.9998232379 
   Total number of  Electrons               363.9996464757 
   Exchange energy                         -259.6501288842 
   Correlation energy                       -12.7432508009 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -272.3933796851 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3801.0960562196 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 69
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4383
     Surface Area:        2253.7320077173
     Dielectric Energy:     -0.0311250864
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 69
   prop. index: 1
        Van der Waals Correction:       -0.1243498950
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 70
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 70
   prop. index: 1
        SCF Energy:    -3801.0960568763
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 70
   prop. index: 1
   Number of Alpha Electrons                181.9998227146 
   Number of Beta  Electrons                181.9998227146 
   Total number of  Electrons               363.9996454292 
   Exchange energy                         -259.6501414197 
   Correlation energy                       -12.7432559222 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -272.3933973420 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3801.0960568763 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 70
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4383
     Surface Area:        2253.7204956208
     Dielectric Energy:     -0.0311295094
# -----------------------------------------------------------
$ Mayer_Pop
   description: The Mayer population analysis
   geom. index: 70
   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     6.0355     6.0000    -0.0355     3.8064     3.8064    -0.0000
  1   0     6.0477     6.0000    -0.0477     3.8317     3.8317    -0.0000
  2   0     6.0074     6.0000    -0.0074     3.8440     3.8440     0.0000
  3   0     6.1249     6.0000    -0.1249     3.9037     3.9037     0.0000
  4   0     6.0087     6.0000    -0.0087     3.8447     3.8447    -0.0000
  5   0     6.0473     6.0000    -0.0473     3.8319     3.8319    -0.0000
  6   0     5.9768     6.0000     0.0232     3.7378     3.7378    -0.0000
  7   0     5.9275     6.0000     0.0725     3.9808     3.9808    -0.0000
  8   0     6.0414     6.0000    -0.0414     3.7842     3.7842    -0.0000
  9   0     6.0414     6.0000    -0.0414     3.7840     3.7840     0.0000
 10   0     5.9183     6.0000     0.0817     3.9684     3.9684     0.0000
 11   0     5.9859     6.0000     0.0141     3.7459     3.7459     0.0000
 12   0     5.9169     6.0000     0.0831     3.9762     3.9762     0.0000
 13   0     7.3686     7.0000    -0.3686     3.1617     3.1617     0.0000
 14   0     5.9161     6.0000     0.0839     3.9719     3.9719    -0.0000
 15   0     5.9887     6.0000     0.0113     3.7499     3.7499    -0.0000
 16   0     5.9152     6.0000     0.0848     3.9681     3.9681     0.0000
 17   0     6.0420     6.0000    -0.0420     3.7856     3.7856    -0.0000
 18   0     6.0428     6.0000    -0.0428     3.7850     3.7850    -0.0000
 19   0     5.9174     6.0000     0.0826     3.9735     3.9735     0.0000
 20   0     7.3717     7.0000    -0.3717     3.1555     3.1555     0.0000
 21   0     5.9886     6.0000     0.0114     3.7477     3.7477    -0.0000
 22   0     5.9170     6.0000     0.0830     3.9720     3.9720     0.0000
 23   0     6.0418     6.0000    -0.0418     3.7848     3.7848     0.0000
 24   0     6.0415     6.0000    -0.0415     3.7840     3.7840    -0.0000
 25   0     5.9239     6.0000     0.0761     3.9798     3.9798     0.0000
 26   0     7.3619     7.0000    -0.3619     3.1570     3.1570     0.0000
 27   0     6.1262     6.0000    -0.1262     3.9051     3.9051     0.0000
 28   0     6.0071     6.0000    -0.0071     3.8437     3.8437    -0.0000
 29   0     6.0473     6.0000    -0.0473     3.8315     3.8315     0.0000
 30   0     6.0357     6.0000    -0.0357     3.8064     3.8064    -0.0000
 31   0     6.0472     6.0000    -0.0472     3.8315     3.8315    -0.0000
 32   0     6.0074     6.0000    -0.0074     3.8445     3.8445     0.0000
 33   0     6.1252     6.0000    -0.1252     3.9048     3.9048     0.0000
 34   0     6.0076     6.0000    -0.0076     3.8442     3.8442    -0.0000
 35   0     6.0478     6.0000    -0.0478     3.8319     3.8319     0.0000
 36   0     6.0351     6.0000    -0.0351     3.8061     3.8061    -0.0000
 37   0     6.0472     6.0000    -0.0472     3.8315     3.8315    -0.0000
 38   0     6.0090     6.0000    -0.0090     3.8442     3.8442     0.0000
 39   0     6.0419     6.0000    -0.0419     3.7851     3.7851     0.0000
 40   0     6.0428     6.0000    -0.0428     3.7853     3.7853     0.0000
 41   0     6.1262     6.0000    -0.1262     3.9058     3.9058    -0.0000
 42   0     6.0079     6.0000    -0.0079     3.8436     3.8436     0.0000
 43   0     6.0474     6.0000    -0.0474     3.8318     3.8318    -0.0000
 44   0     6.0352     6.0000    -0.0352     3.8064     3.8064     0.0000
 45   0     6.0476     6.0000    -0.0476     3.8315     3.8315    -0.0000
 46   0     6.0069     6.0000    -0.0069     3.8434     3.8434     0.0000
 47   0     7.3628     7.0000    -0.3628     3.1504     3.1504    -0.0000
 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     0.9599     1.0000     0.0401     0.9915     0.9915    -0.0000
 51   0     0.9603     1.0000     0.0397     0.9915     0.9915    -0.0000
 52   0     0.9506     1.0000     0.0494     0.9802     0.9802    -0.0000
 53   0     0.9511     1.0000     0.0489     0.9969     0.9969     0.0000
 54   0     0.9514     1.0000     0.0486     0.9972     0.9972    -0.0000
 55   0     0.9515     1.0000     0.0485     0.9972     0.9972    -0.0000
 56   0    29.2187    30.0000     0.7813     2.2090     2.2090    -0.0000
 57   0     0.9511     1.0000     0.0489     0.9969     0.9969    -0.0000
 58   0     0.9509     1.0000     0.0491     0.9967     0.9967     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     0.9603     1.0000     0.0397     0.9914     0.9914     0.0000
 64   0     0.9601     1.0000     0.0399     0.9914     0.9914    -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     0.9597     1.0000     0.0403     0.9913     0.9913     0.0000
 69   0     0.9514     1.0000     0.0486     0.9970     0.9970    -0.0000
 70   0     0.9514     1.0000     0.0486     0.9970     0.9970    -0.0000
 71   0     0.9599     1.0000     0.0401     0.9914     0.9914     0.0000
 72   0     0.9505     1.0000     0.0495     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     0.9602     1.0000     0.0398     0.9915     0.9915    -0.0000
 76   0     0.9512     1.0000     0.0488     0.9973     0.9973     0.0000
 77   0     5.9047     6.0000     0.0953     2.8640     2.8640    -0.0000
 78   0     8.0039     8.0000    -0.0039     2.5869     2.5869    -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                1.376603
                0             6               5            6                1.376822
                0             6              48            1                0.991163
                1             6               2            6                1.377892
                1             6              49            1                0.988681
                2             6               3            6                1.374249
                2             6              50            1                0.992626
                3             6               4            6                1.374095
                3             6               6            6                0.990150
                4             6               5            6                1.378238
                4             6              51            1                0.992664
                5             6              52            1                0.988458
                6             6               7            6                1.308647
                6             6              25            6                1.306087
                7             6               8            6                1.160037
                7             6              47            7                1.286793
                8             6               9            6                1.540089
                8             6              76            1                0.988125
                9             6              10            6                1.160025
                9             6              53            1                0.988173
               10             6              11            6                1.307410
               10             6              47            7                1.280949
               11             6              12            6                1.308231
               11             6              41            6                0.990712
               12             6              13            7                1.289764
               12             6              40            6                1.158686
               13             7              14            6                1.288006
               13             7              56           30                0.452072
               14             6              15            6                1.307365
               14             6              39            6                1.158949
               15             6              16            6                1.308720
               15             6              33            6                0.990611
               16             6              17            6                1.158938
               16             6              20            7                1.283634
               17             6              18            6                1.543180
               17             6              54            1                0.988004
               18             6              19            6                1.158596
               18             6              55            1                0.988050
               19             6              20            7                1.287834
               19             6              21            6                1.309181
               20             7              56           30                0.453991
               21             6              22            6                1.307770
               21             6              27            6                0.990613
               22             6              23            6                1.159792
               22             6              26            7                1.285758
               23             6              24            6                1.542092
               23             6              57            1                0.988105
               24             6              25            6                1.159175
               24             6              58            1                0.988002
               25             6              26            7                1.289329
               26             7              56           30                0.445884
               27             6              28            6                1.374422
               27             6              32            6                1.374625
               28             6              29            6                1.377707
               28             6              59            1                0.992962
               29             6              30            6                1.377009
               29             6              60            1                0.988513
               30             6              31            6                1.376593
               30             6              61            1                0.991241
               31             6              32            6                1.378309
               31             6              62            1                0.988515
               32             6              63            1                0.992769
               33             6              34            6                1.374456
               33             6              38            6                1.373913
               34             6              35            6                1.378201
               34             6              64            1                0.992725
               35             6              36            6                1.376842
               35             6              65            1                0.988609
               36             6              37            6                1.376435
               36             6              66            1                0.991230
               37             6              38            6                1.378141
               37             6              67            1                0.988523
               38             6              68            1                0.992731
               39             6              40            6                1.543788
               39             6              69            1                0.988023
               40             6              70            1                0.988022
               41             6              42            6                1.374332
               41             6              46            6                1.374411
               42             6              43            6                1.378180
               42             6              71            1                0.992670
               43             6              44            6                1.376700
               43             6              72            1                0.988652
               44             6              45            6                1.376914
               44             6              73            1                0.991066
               45             6              46            6                1.377688
               45             6              74            1                0.988605
               46             6              75            1                0.992696
               47             7              56           30                0.449332
               56            30              77            6                0.250316
               77             6              78            8                2.567644
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 70
   prop. index: 1
        Van der Waals Correction:       -0.1243491290
# -----------------------------------------------------------
$ SCF_Electric_Properties
   description: The SCF Calculated Electric Properties
   geom. index: 70
   prop. index: 1
       Filename                          : /scratch/jalbertsma/ZnTPP-CO-OPT/ZnTPP-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) :        1.8641492419
        Electronic Contribution:
                  0    
      0      -0.137022
      1       0.151049
      2       4.448709
        Nuclear Contribution:
                  0    
      0       0.117039
      1      -0.142188
      2      -3.715637
        Total Dipole moment:
                  0    
      0      -0.019983
      1       0.008861
      2       0.733072
# -------------------------------------------------------------
----------------------- !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 Zn     6.346739519910    0.403144678523   -0.453902873335
              57 H      3.964444769824   -4.301064355477   -0.737236476559
              58 H      1.953717977296   -2.527046375882   -0.510970503627
              59 H      7.430678387726   -4.632019176659   -2.712814307346
              60 H      7.583350574517   -7.109223238411   -2.726723148137
              61 H      6.879197300089   -8.416296049535   -0.724448065623
              62 H      6.018585073901   -7.223855620639    1.288380973984
              63 H      5.864359560426   -4.746737168258    1.295882080986
              64 H     11.524968675534    1.744074958280    0.685965564520
              65 H     13.987267161833    1.906971694062    0.422886602523
              66 H     15.091113810991    0.980653145012   -1.611113428860
              67 H     13.709945026543   -0.107725479883   -3.377935464323
              68 H     11.248158107056   -0.269510816834   -3.109485249596
              69 H     10.627707817284    3.333158845601   -1.441334824660
              70 H      8.615990157789    5.107934011366   -1.231171499887
              71 H      4.802535590770    5.416147620654   -2.439567777476
              72 H      4.643703877770    7.894001328441   -2.445367339604
              73 H      5.754674427987    9.220637623064   -0.651292116036
              74 H      7.025855680325    8.049345457021    1.144253588557
              75 H      7.185385467364    5.571725633474    1.142735463604
              76 H      1.671739548509    2.746387598797    0.106560319372
              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     -1.357993436460   -0.142018461480    0.200355905551
               1 C     -0.825287461630    0.488627430775   -0.924234807798
               2 C      0.555584619404    0.597328972201   -1.078614756856
               3 C      1.426013464611    0.074055364127   -0.111906368329
               4 C      0.879935862262   -0.558434788968    1.014100954986
               5 C     -0.500972725663   -0.663661763372    1.169767148905
               6 C      2.900737629018    0.177752037129   -0.280295294608
               7 C      3.474458177809    1.462519329693   -0.298332998179
               8 C      2.731878163247    2.684162027569   -0.098034320332
               9 C      3.624793871860    3.708513146538   -0.202487717782
              10 C      4.913381110162    3.112654631210   -0.464521652129
              11 C      6.100083108770    3.846855571866   -0.643672708629
              12 C      7.371646289794    3.274671209230   -0.829408321478
              13 N      7.667544403897    1.941039490584   -0.789402200941
              14 C      9.012895324775    1.826480643932   -1.001704144427
              15 C      9.748477444593    0.627622480734   -1.029909483635
              16 C      9.184613853870   -0.657314618865   -0.925776393380
              17 C      9.952812125712   -1.879475263646   -0.896996093320
              18 C      9.058697627563   -2.903773686157   -0.804097947800
              19 C      7.744271952400   -2.307634951537   -0.775573260922
              20 N      7.851509236839   -0.945921618613   -0.835144381942
              21 C      6.546549550042   -3.040918620484   -0.693834107405
              22 C      5.265007671046   -2.467523454511   -0.606163640346
              23 C      4.036616934531   -3.226293437043   -0.623005076043
              24 C      3.018478042543   -2.327912300910   -0.507911786417
              25 C      3.624924833737   -1.020242636848   -0.420093642696
              26 N      4.984164906455   -1.133870935235   -0.503086040990
              27 C      6.638748381817   -4.526368093926   -0.707729035882
              28 C      7.124092906879   -5.202641092533   -1.835928983555
              29 C      7.207749219642   -6.593874603453   -1.847905258759
              30 C      6.811317598121   -7.330090467707   -0.731111168335
              31 C      6.327905910712   -6.666982791096    0.397088297168
              32 C      6.239945805016   -5.276011558576    0.407983731585
              33 C     11.224206154722    0.725778355462   -1.195539305334
              34 C     12.013947091486    1.341332308851   -0.214265069084
              35 C     13.396310017461    1.430537197469   -0.368549838701
              36 C     14.009901776515    0.909430298599   -1.507804467132
              37 C     13.233062106981    0.297566723725   -2.491850803862
              38 C     11.851131612040    0.204882518250   -2.336458525977
              39 C      9.587446425760    3.134217602990   -1.213707626486
              40 C      8.568667414477    4.033073070671   -1.106962011123
              41 C      6.002893447763    5.331994594266   -0.647994025572
              42 C      5.286537478057    5.996526648223   -1.653610859649
              43 C      5.198771199504    7.387460877950   -1.661372437633
              44 C      5.822643030259    8.134383487685   -0.661757680972
              45 C      6.536511664118    7.482987459324    0.344410063025
              46 C      6.628567173767    6.092165319015    0.350104499458
              47 N      4.795289024287    1.751302760227   -0.502895480797
              48 H     -2.440689885868   -0.227160167757    0.321242978133
              49 H     -1.489252667363    0.895561658420   -1.690904199682
              50 H      0.969746621229    1.084426151402   -1.964734853809
              51 H      1.548333559804   -0.965032500490    1.777097844999
              52 H     -0.909452648818   -1.155184909781    2.056210555976
              53 H      3.428832715206    4.773222482032   -0.097601958220
              54 H     11.037733192630   -1.947227319842   -0.930892484354
              55 H      9.273102239531   -3.968611620568   -0.748141632134
              56 Zn     6.349538768277    0.403170831969   -0.428492937737
              57 H      3.961129200252   -4.306204779371   -0.729293190183
              58 H      1.950170385548   -2.532059173403   -0.503314292257
              59 H      7.430029841791   -4.628865179449   -2.714135270189
              60 H      7.582207421551   -7.106006545957   -2.737673824986
              61 H      6.878557666276   -8.420699139702   -0.740215587369
              62 H      6.019120611890   -7.235850895319    1.277597457641
              63 H      5.865925581712   -4.758723180505    1.294939485162
              64 H     11.536879107303    1.744489962797    0.682386851511
              65 H     13.998113190916    1.907137372993    0.409202033754
              66 H     15.093585950222    0.980074303336   -1.628976144218
              67 H     13.705090421994   -0.108510356288   -3.389913174900
              68 H     11.244331361196   -0.269571146591   -3.111586008398
              69 H     10.632465355171    3.338154559131   -1.436354153456
              70 H      8.620629470520    5.113051225809   -1.225238434898
              71 H      4.802152179522    5.412886144697   -2.440316469995
              72 H      4.642000244816    7.890599793969   -2.455772741945
              73 H      5.752364874274    9.224847448822   -0.666960419773
              74 H      7.024105856442    8.061207963815    1.133164044284
              75 H      7.184557187595    5.583678143207    1.141564254210
              76 H      1.666045167776    2.751002121699    0.108111121397
              77 C      6.561718864062    0.407511934167    1.592168644095
              78 O      6.676541143972    0.415040403428    2.709805631898
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    79 
    Geometry Index:     3 
    Coordinates:
               0 C     -1.368357303781   -0.133199816779    0.173010588726
               1 C     -0.823024073260    0.501251203206   -0.943361580967
               2 C      0.559564321464    0.606300309745   -1.084154040862
               3 C      1.419572480637    0.075533114993   -0.111958629656
               4 C      0.860502695021   -0.560208189464    1.006016658178
               5 C     -0.522120064227   -0.662025001788    1.147993837956
               6 C      2.895922692508    0.176702671783   -0.265053525808
               7 C      3.463430615601    1.469218037874   -0.287737950475
               8 C      2.717196767914    2.693611436645   -0.110464137512
               9 C      3.611194808618    3.719203935593   -0.213401168306
              10 C      4.905493639095    3.123183285393   -0.452257339536
              11 C      6.101322446468    3.853003338009   -0.625461195106
              12 C      7.381825701388    3.287540983914   -0.805530640661
              13 N      7.685541325018    1.957946360820   -0.758911204229
              14 C      9.026779857016    1.836083491928   -0.979868450786
              15 C      9.756166840788    0.628224855033   -1.015531991374
              16 C      9.197242056120   -0.664466137884   -0.917576115810
              17 C      9.963918080228   -1.889291800070   -0.912474707196
              18 C      9.069090706983   -2.914881650378   -0.818621584959
              19 C      7.754173022903   -2.318697661397   -0.765558941605
              20 N      7.868190664399   -0.959248417545   -0.817722927337
              21 C      6.548966809976   -3.047707919562   -0.676099301085
              22 C      5.259813364413   -2.481098017622   -0.581099138583
              23 C      4.029420213549   -3.238016456350   -0.611643077909
              24 C      3.009844258888   -2.338476983871   -0.497421529920
              25 C      3.615682053511   -1.030435110533   -0.396175537367
              26 N      4.972822892516   -1.151444081190   -0.470201864650
              27 C      6.642092333308   -4.532686381346   -0.702891430453
              28 C      7.133953105810   -5.199360734152   -1.834182556214
              29 C      7.219567596969   -6.590317124559   -1.857291428264
              30 C      6.818575838023   -7.336344123850   -0.748660569587
              31 C      6.328955761389   -6.683154171766    0.382675108668
              32 C      6.239308561602   -5.292466966086    0.404741616892
              33 C     11.230018548895    0.724437452109   -1.196897631461
              34 C     12.030741444938    1.342590855090   -0.225914536443
              35 C     13.411596404818    1.429286481422   -0.394234640956
              36 C     14.013229852301    0.902940609118   -1.537468543955
              37 C     13.225786797344    0.288328805304   -2.511319666499
              38 C     11.845352071476    0.198166108764   -2.341861249257
              39 C      9.597763066790    3.144225123288   -1.205374811656
              40 C      8.577714301230    4.044168674518   -1.097549409162
              41 C      6.001021363027    5.337693469032   -0.642543785414
              42 C      5.280347846498    5.992694199710   -1.651596139776
              43 C      5.188950569378    7.383296866825   -1.670380576327
              44 C      5.813492158075    8.139994676189   -0.678579088385
              45 C      6.531553341700    7.498488162585    0.330982922763
              46 C      6.627219657636    6.108025965572    0.347656595302
              47 N      4.782205561147    1.764075642207   -0.482589109805
              48 H     -2.452402694862   -0.215457620937    0.283293646843
              49 H     -1.478446457263    0.914025098403   -1.714261455586
              50 H      0.983561362860    1.096184994968   -1.964079275716
              51 H      1.520333029198   -0.971855684260    1.773759491429
              52 H     -0.940505377441   -1.156209668550    2.028315292337
              53 H      3.410980768501    4.784415577758   -0.120611097925
              54 H     11.048326752540   -1.959341718811   -0.960454235280
              55 H      9.284992137669   -3.980209112480   -0.776198284221
              56 Zn     6.355852737010    0.402886175557   -0.369542232177
              57 H      3.951888582438   -4.316963381935   -0.726875285570
              58 H      1.941648120845   -2.543650759254   -0.502935903834
              59 H      7.443292534872   -4.618040416081   -2.706213320226
              60 H      7.599061791413   -7.094552298519   -2.749432178333
              61 H      6.887302513337   -8.426749975695   -0.766483214315
              62 H      6.016826898935   -7.259661354427    1.257012854021
              63 H      5.861005442995   -4.783062757115    1.294447199511
              64 H     11.563273915205    1.749516254414    0.674075499691
              65 H     14.021746853675    1.907931964000    0.375724862672
              66 H     15.095758822403    0.971591717939   -1.669644033448
              67 H     13.688339403637   -0.121879711403   -3.412427510550
              68 H     11.230301356154   -0.278291963815   -3.109223851247
              69 H     10.640443012546    3.349241167556   -1.438213901559
              70 H      8.629622385220    5.123150940553   -1.225434951578
              71 H      4.795605580219    5.401625908062   -2.432512216902
              72 H      4.628854014024    7.878539177245   -2.467403057862
              73 H      5.740365838874    9.230199633354   -0.692407053252
              74 H      7.019579797310    8.084289105928    1.113866926862
              75 H      7.186225751034    5.607590448301    1.142127469487
              76 H      1.648763915242    2.762819444571    0.081906789009
              77 C      6.577631167934    0.406724246937    1.742942081613
              78 O      6.692227987374    0.413817197261    2.858559372934
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    79 
    Geometry Index:     4 
    Coordinates:
               0 C     -1.367431246847   -0.145205961522    0.169893756936
               1 C     -0.825587865636    0.490887247889   -0.947272457916
               2 C      0.556401401487    0.600177164791   -1.090105232085
               3 C      1.419673900039    0.072755329679   -0.118787893419
               4 C      0.863931294929   -0.566559389963    0.998896282381
               5 C     -0.518150364520   -0.672469647847    1.143012348864
               6 C      2.895857475168    0.176093679843   -0.274357638660
               7 C      3.461217934286    1.468972416149   -0.297416510809
               8 C      2.715949130262    2.693983992602   -0.116404527684
               9 C      3.609893454993    3.719304265512   -0.218322888752
              10 C      4.904449015021    3.123874801632   -0.459628412697
              11 C      6.101163160420    3.851751263168   -0.630232431038
              12 C      7.382365554464    3.288517090162   -0.805218780853
              13 N      7.688222636843    1.960466610298   -0.755368468648
              14 C      9.027483393166    1.836716490814   -0.981486625757
              15 C      9.754070558129    0.628442598534   -1.023377351439
              16 C      9.197086625328   -0.664564966429   -0.926291263590
              17 C      9.963755364899   -1.889846575758   -0.917506010046
              18 C      9.069386789530   -2.915246872176   -0.821995161915
              19 C      7.753448712603   -2.319912066523   -0.772617912847
              20 N      7.869276409626   -0.961095501170   -0.821978548101
              21 C      6.547863693264   -3.047033995593   -0.681282338580
              22 C      5.259025621187   -2.482635144438   -0.581757981006
              23 C      4.028243767670   -3.239730972438   -0.610336175610
              24 C      3.008785802587   -2.340348776358   -0.497623640067
              25 C      3.614282692245   -1.031533047517   -0.398899509731
              26 N      4.970630864845   -1.154538304715   -0.467481068317
              27 C      6.639303703214   -4.532424529408   -0.703105753536
              28 C      7.130776671733   -5.204442713691   -1.831548879145
              29 C      7.212586892992   -6.595635553801   -1.849895132924
              30 C      6.807362092191   -7.336975249319   -0.739642406578
              31 C      6.316179897566   -6.678782828439    0.388066183953
              32 C      6.230216868222   -5.287813468379    0.405308701552
              33 C     11.228247486820    0.727084904131   -1.203157780509
              34 C     12.026289671434    1.348908443969   -0.232185491498
              35 C     13.406894604661    1.440800641123   -0.399678007857
              36 C     14.011159014231    0.916897643386   -1.542606038722
              37 C     13.226350951154    0.300393819785   -2.517412728756
              38 C     11.846235041738    0.204959166531   -2.348728421972
              39 C      9.598685854364    3.145653822208   -1.204417887764
              40 C      8.579133405940    4.045434744158   -1.094806007470
              41 C      6.003737159677    5.336941042536   -0.642976288278
              42 C      5.286070385007    5.997381802521   -1.650773622646
              43 C      5.200195015576    7.388325474860   -1.666352495458
              44 C      5.827842715146    8.140403465492   -0.672982460361
              45 C      6.544435926780    7.493777831820    0.334314825819
              46 C      6.634729732359    6.102929519300    0.347653151118
              47 N      4.779766369886    1.765365404967   -0.487273915111
              48 H     -2.451053919171   -0.230805423465    0.281731912705
              49 H     -1.483352418754    0.901341710738   -1.717413290415
              50 H      0.977422168529    1.090125597963   -1.971378523410
              51 H      1.526135220708   -0.977140260521    1.765180439817
              52 H     -0.933698467359   -1.168656564248    2.023553856808
              53 H      3.408725508609    4.783957000153   -0.122825515915
              54 H     11.048023117957   -1.961093122474   -0.963634878029
              55 H      9.287100066716   -3.979921205873   -0.776551189206
              56 Zn     6.357154021171    0.402604621178   -0.355695493825
              57 H      3.949697962087   -4.318769770636   -0.724502462994
              58 H      1.940769015746   -2.546728575541   -0.503592048456
              59 H      7.442284703242   -4.627071916304   -2.705385152630
              60 H      7.592155926775   -7.103807241914   -2.739762348129
              61 H      6.873101154330   -8.427617027638   -0.753776438269
              62 H      5.999928332819   -7.251561653401    1.263373430943
              63 H      5.850625023548   -4.774536921534    1.292246436825
              64 H     11.556828944005    1.754363700084    0.667440076508
              65 H     14.014781533401    1.921719436851    0.370661448080
              66 H     15.093474405670    0.989767173745   -1.674267789909
              67 H     13.690733363963   -0.106811173910   -3.418938492639
              68 H     11.233312415133   -0.271769551811   -3.117584762049
              69 H     10.641104320854    3.351929019781   -1.437565432718
              70 H      8.632272000598    5.124543047764   -1.221593559824
              71 H      4.799919499499    5.410261200293   -2.433749343514
              72 H      4.642226710582    7.887553041214   -2.462379775632
              73 H      5.759043353158    9.230918660432   -0.684354897222
              74 H      7.035696100183    8.075860164220    1.117953903425
              75 H      7.193070906084    5.598690270107    1.140206772057
              76 H      1.648021633883    2.764599675194    0.077419393077
              77 C      6.582479108993    0.406064225110    1.801083252601
              78 O      6.696604050364    0.412898752068    2.917381369470
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    79 
    Geometry Index:     5 
    Coordinates:
               0 C     -1.366474616434   -0.140182392560    0.171071662676
               1 C     -0.826325985917    0.494398182404   -0.947785685035
               2 C      0.555441500412    0.601470523834   -1.094049951283
               3 C      1.420430720462    0.072559085877   -0.125072851140
               4 C      0.866271597682   -0.563726577497    0.995155511272
               5 C     -0.515576574313   -0.667437208874    1.142786407675
               6 C      2.896823359809    0.175362113229   -0.282812827251
               7 C      3.461445311349    1.466456212233   -0.310006457245
               8 C      2.715807817055    2.691788445806   -0.130454198455
               9 C      3.609460824617    3.716496408958   -0.230043522925
              10 C      4.904660394169    3.121311648584   -0.469987146382
              11 C      6.100133234360    3.849116959027   -0.634369461629
              12 C      7.380476226631    3.286985511964   -0.807106928502
              13 N      7.686132713735    1.958853755040   -0.760880626819
              14 C      9.025563974532    1.835398514163   -0.985533172745
              15 C      9.750828268846    0.628251780655   -1.030640354281
              16 C      9.193551401251   -0.662877470982   -0.937506730705
              17 C      9.960481580062   -1.888216195560   -0.929500086217
              18 C      9.067062058320   -2.913261020671   -0.832979952274
              19 C      7.750610535903   -2.318454237774   -0.781931883540
              20 N      7.865170207337   -0.959510264514   -0.836774295242
              21 C      6.547515513918   -3.045573333719   -0.685361519358
              22 C      5.259898502420   -2.482287141186   -0.584086653563
              23 C      4.028597583890   -3.239436721410   -0.614717726712
              24 C      3.009481143520   -2.340600568867   -0.503473331765
              25 C      3.614730407515   -1.031227863773   -0.403620799894
              26 N      4.970941383426   -1.154116554417   -0.473712517923
              27 C      6.639984637518   -4.531356639089   -0.702184718542
              28 C      7.132780393814   -5.207507844484   -1.827600599679
              29 C      7.216507264870   -6.598611057674   -1.840219569036
              30 C      6.812764811210   -7.335963004582   -0.726780580912
              31 C      6.321707048293   -6.673693179345    0.398576972396
              32 C      6.233702898272   -5.282819647259    0.409986711456
              33 C     11.225706098415    0.726927889356   -1.208280967849
              34 C     12.022314158025    1.347654359357   -0.235390914063
              35 C     13.403194539792    1.439558387087   -0.400329640233
              36 C     14.009551692397    0.915963881094   -1.542292029713
              37 C     13.226504690057    0.298774115987   -2.518083839049
              38 C     11.846107885854    0.203364940633   -2.351874510641
              39 C      9.596260128186    3.144956306444   -1.209348880775
              40 C      8.577232652288    4.044071032810   -1.098749520230
              41 C      6.003326229583    5.334836391356   -0.641564160870
              42 C      5.285011834201    6.000102818608   -1.645712626982
              43 C      5.200176358371    7.391138400750   -1.655508348305
              44 C      5.828813062069    8.138728256203   -0.659363671831
              45 C      6.544677141539    7.487297353664    0.345347456464
              46 C      6.633870259890    6.096363942284    0.352836628719
              47 N      4.779708759823    1.762672767477   -0.503363866960
              48 H     -2.449957587079   -0.223673126146    0.285822632944
              49 H     -1.485289544742    0.905629691495   -1.716486539696
              50 H      0.974886769199    1.090690373429   -1.976508894434
              51 H      1.529677797267   -0.973584712031    1.760770524676
              52 H     -0.929648325911   -1.161702680375    2.025100122952
              53 H      3.406825895396    4.780832169541   -0.133666847438
              54 H     11.044711231750   -1.960545028802   -0.976366077126
              55 H      9.286771756034   -3.977545461719   -0.787241906702
              56 Zn     6.357029432838    0.402109359593   -0.353024675569
              57 H      3.948863202342   -4.318212912038   -0.729612358503
              58 H      1.941816169088   -2.548303206925   -0.511686866495
              59 H      7.443154233170   -4.633467954864   -2.704056688876
              60 H      7.596498214012   -7.109862925588   -2.728146941200
              61 H      6.880404578011   -8.426532813919   -0.736277161052
              62 H      6.007278690815   -7.243156589527    1.276699809418
              63 H      5.854858222497   -4.766387532928    1.295398049101
              64 H     11.551397419793    1.752579186330    0.663708720050
              65 H     14.009643436082    1.920275563290    0.371270915452
              66 H     15.092122952626    0.988657840127   -1.671923376862
              67 H     13.692503854130   -0.108953008700   -3.418546659040
              68 H     11.234764456014   -0.274015582004   -3.121619732062
              69 H     10.637901726166    3.352684667511   -1.444265912817
              70 H      8.631277930810    5.122953874244   -1.226378823982
              71 H      4.798049187774    5.416720618327   -2.431002317837
              72 H      4.642296138477    7.894014055830   -2.449308824274
              73 H      5.760667730986    9.229320538854   -0.666100797171
              74 H      7.036212084366    8.065640322373    1.131577795343
              75 H      7.191442204367    5.588511986258    1.143613246977
              76 H      1.647681492543    2.763846381708    0.061999557537
              77 C      6.585923989901    0.405919322665    1.854869895806
              78 O      6.699274032255    0.412868523341    2.971819906775
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    79 
    Geometry Index:     6 
    Coordinates:
               0 C     -1.364135341767   -0.143519842995    0.173398828840
               1 C     -0.827705983301    0.487522313689   -0.949251968963
               2 C      0.553532745759    0.595303196418   -1.099806557934
               3 C      1.421638523979    0.071220050718   -0.131148434011
               4 C      0.871348059822   -0.562697953257    0.992236894658
               5 C     -0.509961762385   -0.667105816069    1.144243929693
               6 C      2.897659515496    0.174762309000   -0.292996332066
               7 C      3.463724916878    1.463342444982   -0.322571939520
               8 C      2.719101865652    2.687949925624   -0.136230105262
               9 C      3.612271327094    3.712193862607   -0.235901434540
              10 C      4.906280107778    3.117227081141   -0.480940033716
              11 C      6.099234653481    3.846684205271   -0.641622135374
              12 C      7.377476261247    3.283037045371   -0.811772716443
              13 N      7.680896042248    1.953590972499   -0.768147309268
              14 C      9.021578921612    1.832642456866   -0.990969319029
              15 C      9.747887915024    0.628150417068   -1.038888956568
              16 C      9.188482824291   -0.660333711447   -0.947192137000
              17 C      9.955920923475   -1.884935438197   -0.932779345879
              18 C      9.063114214463   -2.909574787665   -0.835445884855
              19 C      7.746619165687   -2.315111242442   -0.790667624829
              20 N      7.858346940515   -0.955128498091   -0.850167411963
              21 C      6.546690582392   -3.043844513051   -0.692081998652
              22 C      5.261698400194   -2.479076160389   -0.589095659462
              23 C      4.031046504684   -3.237211276782   -0.613488292821
              24 C      3.012287527998   -2.338915655212   -0.503714179256
              25 C      3.617337893426   -1.029130102338   -0.410492887293
              26 N      4.974370833225   -1.149607299796   -0.482148375261
              27 C      6.639004734157   -4.529784485982   -0.703334352975
              28 C      7.127658132916   -5.210771318436   -1.827509993468
              29 C      7.210604841842   -6.601948966021   -1.834648448589
              30 C      6.809689367597   -7.334524021926   -0.717025595718
              31 C      6.321738955101   -6.667355616457    0.406798924841
              32 C      6.234531726396   -5.276398838918    0.412669587545
              33 C     11.223279665262    0.727844255097   -1.212938947378
              34 C     12.016983198789    1.347129658301   -0.236847909870
              35 C     13.398085788122    1.441237169671   -0.398580304436
              36 C     14.007507058449    0.921705054575   -1.540779608568
              37 C     13.227171104163    0.306727913386   -2.520142890040
              38 C     11.846554127810    0.209117389805   -2.357071058571
              39 C      9.593236644022    3.142488595349   -1.209552467415
              40 C      8.574844793355    4.041022531188   -1.097715316133
              41 C      6.004170565277    5.332670226501   -0.642756657895
              42 C      5.289454573372    6.003558276112   -1.645590282420
              43 C      5.207788391874    7.394805435543   -1.649897252789
              44 C      5.836339635558    8.136951927629   -0.649607588953
              45 C      6.549209341431    7.479830160850    0.353533338278
              46 C      6.635210881108    6.088684805809    0.355473006845
              47 N      4.782843134972    1.757574577368   -0.519847317353
              48 H     -2.447207599110   -0.227708599160    0.291432404466
              49 H     -1.489158439765    0.895488881184   -1.717545560390
              50 H      0.969938450373    1.081893878047   -1.985160941004
              51 H      1.537346866994   -0.969856400747    1.757067839946
              52 H     -0.920981232443   -1.159125731998    2.029232705842
              53 H      3.409634683030    4.776102939301   -0.135495365424
              54 H     11.040197594425   -1.957630156545   -0.976157619792
              55 H      9.283980491759   -3.973378674902   -0.785402706939
              56 Zn     6.356020402526    0.401935677248   -0.359239539802
              57 H      3.951110894903   -4.316459608744   -0.724020527162
              58 H      1.944778264647   -2.547620167761   -0.509022514786
              59 H      7.435872811167   -4.640567642633   -2.707242479889
              60 H      7.587815949231   -7.116981903030   -2.721570490675
              61 H      6.876551481856   -8.425165560540   -0.722305772293
              62 H      6.008983115170   -7.232980823527    1.287991804145
              63 H      5.857775606927   -4.756124640328    1.296748508455
              64 H     11.543709377572    1.749059770894    0.662374141977
              65 H     14.002236019118    1.920608831173    0.375653434569
              66 H     15.090208630399    0.996438358615   -1.668120906911
              67 H     13.695447199338   -0.097502864306   -3.420997094806
              68 H     11.237453856900   -0.266415287198   -3.129731026167
              69 H     10.635195108897    3.351214312019   -1.442210297674
              70 H      8.629870679193    5.120264532075   -1.221921305632
              71 H      4.802600463365    5.424536500404   -2.434171458944
              72 H      4.652495194490    7.902120276634   -2.442681014366
              73 H      5.770957261435    9.227729108079   -0.652241387321
              74 H      7.041015018298    8.053809380289    1.142782685938
              75 H      7.190665903512    5.576376096954    1.144879640946
              76 H      1.651761947394    2.760542579574    0.059958123914
              77 C      6.585711089683    0.407473426328    1.889876608242
              78 O      6.697443668176    0.415236799633    3.007386633371
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    79 
    Geometry Index:     7 
    Coordinates:
               0 C     -1.363613192770   -0.137115715228    0.175144408930
               1 C     -0.827496203838    0.490751413459   -0.949419704850
               2 C      0.553774602886    0.596048713915   -1.101730040719
               3 C      1.421894948850    0.072086360701   -0.133216590291
               4 C      0.872106965290   -0.557720423958    0.992656803142
               5 C     -0.509196238407   -0.659597097804    1.146417919808
               6 C      2.897558028743    0.174493358625   -0.296650137692
               7 C      3.465769809634    1.461530036154   -0.327809389743
               8 C      2.721267759800    2.685018151480   -0.139095468016
               9 C      3.614683639973    3.709192624048   -0.237050146851
              10 C      4.907200041354    3.114153567225   -0.485954187171
              11 C      6.098386517418    3.845882804887   -0.645024329042
              12 C      7.375328037627    3.279968002822   -0.814759415662
              13 N      7.676034445419    1.948808109955   -0.774730651076
              14 C      9.018521523643    1.830715436865   -0.994039418503
              15 C      9.746912737175    0.627920485456   -1.042430797393
              16 C      9.184889324905   -0.658934542569   -0.951973222590
              17 C      9.952759702706   -1.882438897424   -0.935005056515
              18 C      9.060021779807   -2.907108376914   -0.837661360353
              19 C      7.744294492023   -2.312438826910   -0.795297555769
              20 N      7.853117433432   -0.951577963004   -0.859287764630
              21 C      6.546508852715   -3.043462247755   -0.695181847516
              22 C      5.262860731540   -2.476537298730   -0.592162398332
              23 C      4.033174360608   -3.235239979960   -0.612691685601
              24 C      3.014433202477   -2.337128660715   -0.502778637732
              25 C      3.619424248010   -1.027662762032   -0.413982757742
              26 N      4.977441089328   -1.145331468854   -0.489825784095
              27 C      6.640207950116   -4.529099107891   -0.704371288873
              28 C      7.126323090021   -5.210784647578   -1.829059390001
              29 C      7.211516170308   -6.601871881671   -1.834316858253
              30 C      6.815989252148   -7.333297734113   -0.714028160631
              31 C      6.331673921664   -6.665136577154    0.410813349467
              32 C      6.242133069264   -5.274315884963    0.414794132990
              33 C     11.222335163448    0.726749929580   -1.214402946404
              34 C     12.015589723594    1.342067747737   -0.235524725830
              35 C     13.397015886932    1.434664564134   -0.395420724939
              36 C     14.007015832108    0.917177758460   -1.538268451648
              37 C     13.227079486919    0.305214608184   -2.519829406644
              38 C     11.846110730022    0.209053802593   -2.358585851067
              39 C      9.591086738307    3.140231730189   -1.207991924447
              40 C      8.572527664652    4.038482373571   -1.096994869499
              41 C      6.002853999602    5.331582850975   -0.643865531110
              42 C      5.288979548988    6.003475375283   -1.646465304245
              43 C      5.206369460365    7.394702075443   -1.648466928202
              44 C      5.832777267971    8.135463298279   -0.645810497163
              45 C      6.543985515986    7.477096783808    0.357717633471
              46 C      6.630893516469    6.086007653064    0.357417078928
              47 N      4.785590422548    1.753611401233   -0.529284449278
              48 H     -2.446688509800   -0.219132523323    0.294664614514
              49 H     -1.489154864393    0.898412124726   -1.717692888415
              50 H      0.970041497894    1.080878538970   -1.988133846132
              51 H      1.538338442098   -0.963915303785    1.757779246407
              52 H     -0.919996680633   -1.148694750123    2.033123302537
              53 H      3.412983086417    4.773054953246   -0.134091566297
              54 H     11.037181206494   -1.954407861182   -0.976908089156
              55 H      9.280522620363   -3.970933944801   -0.785924481961
              56 Zn     6.354528650007    0.401724753889   -0.371052650029
              57 H      3.953860564812   -4.314745085348   -0.720501613144
              58 H      1.946950104407   -2.545731646798   -0.505298897992
              59 H      7.431022068855   -4.641364458981   -2.710541368599
              60 H      7.586482962720   -7.117665854504   -2.721745256448
              61 H      6.884762697097   -8.423825642464   -0.717790583127
              62 H      6.023608758439   -7.229840660171    1.294243623618
              63 H      5.868178002428   -4.753203232587    1.299553703380
              64 H     11.541808180251    1.742413405012    0.664125667233
              65 H     14.000914363631    1.911265815098    0.380713151435
              66 H     15.089971648995    0.990695501111   -1.664146441617
              67 H     13.695924046207   -0.097983382556   -3.420848266593
              68 H     11.237351858895   -0.264697757221   -3.132627244547
              69 H     10.633628355688    3.348918555681   -1.437830009001
              70 H      8.627467378604    5.117940991847   -1.218835168170
              71 H      4.803402875740    5.425421165404   -2.436556109139
              72 H      4.651941846075    7.903037772560   -2.441197393283
              73 H      5.766670606312    9.226200049084   -0.646663901445
              74 H      7.033698792235    8.050013658269    1.149033703298
              75 H      7.184888435214    5.572582171575    1.147100596623
              76 H      1.654083079326    2.756962328026    0.058335686236
              77 C      6.585267007203    0.407389068264    1.902349402773
              78 O      6.696328866638    0.415192328185    3.019981406421
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    79 
    Geometry Index:     8 
    Coordinates:
               0 C     -1.363160432749   -0.135295760337    0.176148869552
               1 C     -0.827076712015    0.490247180306   -0.949700342213
               2 C      0.554236055390    0.594878247309   -1.102390693465
               3 C      1.422135169184    0.072673389536   -0.132785539026
               4 C      0.872503862938   -0.555109104758    0.994265235714
               5 C     -0.508826141852   -0.656255410086    1.148326485346
               6 C      2.897376166386    0.174678863035   -0.297078579005
               7 C      3.467161237351    1.461378374043   -0.328179908597
               8 C      2.723093851191    2.683956876645   -0.136350335999
               9 C      3.616404995868    3.708424281820   -0.236414404265
              10 C      4.907933352843    3.113082510459   -0.486338317864
              11 C      6.098483827248    3.846242175090   -0.645852553619
              12 C      7.374835084557    3.278466073268   -0.815535618412
              13 N      7.673620386828    1.946153207877   -0.777539887034
              14 C      9.017409999939    1.829959511915   -0.993967906775
              15 C      9.747568105291    0.627969379572   -1.042242225818
              16 C      9.183950325321   -0.658487631599   -0.951698849176
              17 C      9.951991174601   -1.881203088536   -0.932457547754
              18 C      9.058889037496   -2.906040214343   -0.835653230560
              19 C      7.743871932815   -2.311046888439   -0.796035079888
              20 N      7.851355068989   -0.949700215378   -0.860818771711
              21 C      6.546543747180   -3.043444783511   -0.696896998117
              22 C      5.263548187483   -2.474676504431   -0.593929683415
              23 C      4.034896009775   -3.233871259148   -0.609556036794
              24 C      3.015974296153   -2.335628601024   -0.499606110170
              25 C      3.620935415755   -1.026590602549   -0.415030475895
              26 N      4.979578315520   -1.142319822730   -0.493915519332
              27 C      6.640585639647   -4.528731473043   -0.706099101178
              28 C      7.124800394167   -5.209682149145   -1.831985046104
              29 C      7.210489444599   -6.600776034995   -1.837788703100
              30 C      6.817202403947   -7.332613985946   -0.716992923820
              31 C      6.334588167753   -6.665023485146    0.408939897931
              32 C      6.244529042603   -5.274224798022    0.413545257370
              33 C     11.222731808901    0.726189730758   -1.213624285948
              34 C     12.016476689816    1.338582385262   -0.233352434912
              35 C     13.398011185918    1.429992741777   -0.393135916991
              36 C     14.007345182584    0.914394235562   -1.537202604527
              37 C     13.226785841493    0.305507366625   -2.520160560311
              38 C     11.845693588847    0.210436882878   -2.359083884517
              39 C      9.590716541026    3.138931837562   -1.204570495839
              40 C      8.572065709345    4.037374091340   -1.093140574593
              41 C      6.002285026293    5.331504679977   -0.645193836054
              42 C      5.288343513164    6.002028294441   -1.648600599399
              43 C      5.204389815445    7.393202623344   -1.651272592152
              44 C      5.829549351969    8.134936864843   -0.648580336093
              45 C      6.540816040126    7.477800503613    0.355728224858
              46 C      6.629093595866    6.086792592149    0.356194984130
              47 N      4.787476528564    1.752092751722   -0.531340684911
              48 H     -2.446245071225   -0.216855291492    0.295904233934
              49 H     -1.488739529142    0.896588505796   -1.718664514553
              50 H      0.970663256347    1.078012603648   -1.989630273852
              51 H      1.538723910313   -0.960212449885    1.759965453917
              52 H     -0.919717216576   -1.143590644031    2.035958116322
              53 H      3.415974751454    4.772477682807   -0.133002554531
              54 H     11.036527452625   -1.952073101316   -0.972660008980
              55 H      9.278189933397   -3.970034416298   -0.782638945900
              56 Zn     6.353438097716    0.401874759474   -0.382868913322
              57 H      3.956723394275   -4.313773933778   -0.714199003937
              58 H      1.948370969761   -2.543565964467   -0.498794575223
              59 H      7.428056461512   -4.639765171748   -2.713635935174
              60 H      7.584118572820   -7.116207070203   -2.725988933443
              61 H      6.886241338171   -8.423125701884   -0.721248665608
              62 H      6.028228245023   -7.230159851565    1.292684977220
              63 H      5.871646954486   -4.753485600234    1.298973486852
              64 H     11.543118245770    1.737480603434    0.667152817829
              65 H     14.002506287394    1.904148043329    0.384025961892
              66 H     15.090370062336    0.987075408408   -1.662979770971
              67 H     13.695214485593   -0.096216067203   -3.422050915757
              68 H     11.236368224087   -0.261188512649   -3.133965207133
              69 H     10.633958006931    3.346893712553   -1.431806176892
              70 H      8.626608055209    5.117169793352   -1.212016145579
              71 H      4.803517285714    5.423023999491   -2.438450422572
              72 H      4.649829212088    7.900682745560   -2.444452227275
              73 H      5.762449239173    9.225613589093   -0.650017162097
              74 H      7.029444406421    8.051622488299    1.147056052770
              75 H      7.183048023795    5.574158299039    1.146406561733
              76 H      1.656264504028    2.754749720365    0.063245970729
              77 C      6.583850485800    0.407524092918    1.903033891022
              78 O      6.694125123143    0.415313889626    3.020747069030
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    79 
    Geometry Index:     9 
    Coordinates:
               0 C     -1.362840263164   -0.132332345130    0.179904865228
               1 C     -0.826699356400    0.491944133040   -0.946586183348
               2 C      0.554680832202    0.595680492642   -1.099624056527
               3 C      1.422270512621    0.073692058314   -0.129612486324
               4 C      0.872664307098   -0.552660700486    0.998232643440
               5 C     -0.508720288340   -0.652843136971    1.152508529767
               6 C      2.897003062749    0.175106977461   -0.295079722771
               7 C      3.467973191212    1.462009841663   -0.325677967117
               8 C      2.723861970677    2.683821895616   -0.133560889922
               9 C      3.617709432759    3.708531875992   -0.232661610653
              10 C      4.907926361510    3.113026947608   -0.486075008159
              11 C      6.098481509240    3.847147097467   -0.647282380138
              12 C      7.374716660819    3.277590148060   -0.816358140506
              13 N      7.671843349453    1.944309008518   -0.779749604453
              14 C      9.016915984042    1.829491573658   -0.992508420660
              15 C      9.748777886769    0.627877588642   -1.039622823690
              16 C      9.184202219673   -0.658758334488   -0.948269412024
              17 C      9.952302423471   -1.880828320685   -0.927750729410
              18 C      9.058601131995   -2.905901059277   -0.832216858461
              19 C      7.744325913837   -2.310427264478   -0.794528300467
              20 N      7.851211548524   -0.948842554395   -0.858422600787
              21 C      6.546625576826   -3.043732355809   -0.697828632534
              22 C      5.263775422598   -2.473224332454   -0.595694128938
              23 C      4.036048320065   -3.232670992540   -0.607162262387
              24 C      3.016932697716   -2.334259375953   -0.495279105588
              25 C      3.621880122325   -1.025706336356   -0.415239978680
              26 N      4.980933451912   -1.139820552980   -0.498354359237
              27 C      6.641206104352   -4.528627632427   -0.708842337885
              28 C      7.124300583720   -5.206998600700   -1.836770028145
              29 C      7.211132313728   -6.598051193267   -1.845111771786
              30 C      6.820279467302   -7.332069410386   -0.724921556936
              31 C      6.339130773173   -6.666915346672    0.403088099004
              32 C      6.247876031183   -5.276191952837    0.410360751832
              33 C     11.223589546956    0.725141363568   -1.210804582226
              34 C     12.018484620987    1.334983396871   -0.229915081284
              35 C     13.400114864844    1.424350259230   -0.390238386656
              36 C     14.008059785967    0.909351098934   -1.535313623304
              37 C     13.226240089960    0.303064934253   -2.518847550175
              38 C     11.845046999521    0.209910872418   -2.357322522634
              39 C      9.591409879601    3.137903235722   -1.198148215609
              40 C      8.572104645331    4.036587302903   -1.089423285648
              41 C      6.001325308781    5.331917128471   -0.648286031057
              42 C      5.289388662296    5.999919606111   -1.654823813523
              43 C      5.203309535655    7.390983214746   -1.659469105775
              44 C      5.824331310858    8.134807216957   -0.655801894356
              45 C      6.533639893219    7.480121249349    0.351487106446
              46 C      6.624130747997    6.089254257846    0.354057829511
              47 N      4.788394076057    1.751800052437   -0.530583919766
              48 H     -2.445952528258   -0.213200577186    0.299905109580
              49 H     -1.488327385629    0.897983279194   -1.715737159207
              50 H      0.971451850593    1.077926183070   -1.987170003073
              51 H      1.538790519659   -0.957499904844    1.764138638034
              52 H     -0.919853979191   -1.139083074254    2.040627871516
              53 H      3.419350656287    4.772788031533   -0.127707663535
              54 H     11.036992602966   -1.950027487417   -0.966509471127
              55 H      9.275844183415   -3.970290680202   -0.778805845753
              56 Zn     6.351474333845    0.402182502064   -0.401324400331
              57 H      3.959465743693   -4.312902451316   -0.709203563524
              58 H      1.949125381986   -2.540958993482   -0.490030202398
              59 H      7.425913056088   -4.635126930831   -2.717701780204
              60 H      7.583766905271   -7.111709997028   -2.734754429377
              61 H      6.890182800905   -8.422521472269   -0.731188753683
              62 H      6.034905104898   -7.233941094098    1.286358071488
              63 H      5.876102366114   -4.757271579638    1.297302156188
              64 H     11.546055231920    1.733435811892    0.671262279714
              65 H     14.005795968999    1.896381807091    0.387286488178
              66 H     15.091154400687    0.980448129313   -1.661410019206
              67 H     13.693749245665   -0.098233165081   -3.421401940063
              68 H     11.234566871714   -0.260018188051   -3.132314578025
              69 H     10.635906264638    3.344524203427   -1.420723957021
              70 H      8.625831810404    5.116654439470   -1.205885724340
              71 H      4.807757368514    5.419045057727   -2.445231983997
              72 H      4.650297742051    7.896694564428   -2.454850128403
              73 H      5.755528203266    9.225376530705   -0.658774495062
              74 H      7.018886823338    8.055798528598    1.143544147465
              75 H      7.176334949471    5.578344141656    1.146583227365
              76 H      1.657134299749    2.752794364338    0.067208736713
              77 C      6.579312654884    0.408158674062    1.897916241238
              78 O      6.687638328380    0.416098316925    3.015856675168
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    79 
    Geometry Index:     10 
    Coordinates:
               0 C     -1.361930173122   -0.131889307529    0.185612760637
               1 C     -0.826832042837    0.490198846486   -0.942558019150
               2 C      0.554423099661    0.594303584968   -1.096635080294
               3 C      1.422774538185    0.074893597084   -0.125812697743
               4 C      0.874202836093   -0.549298529043    1.003726691566
               5 C     -0.507065071468   -0.649811022067    1.158911343562
               6 C      2.897072495890    0.176339514499   -0.293421973196
               7 C      3.468284878726    1.463941091021   -0.322865759461
               8 C      2.724835660796    2.685473222292   -0.127727215662
               9 C      3.618224872830    3.710558035822   -0.231757052655
              10 C      4.908145771727    3.114594907117   -0.484429418331
              11 C      6.099296987234    3.848415871917   -0.647867000464
              12 C      7.375634820788    3.277992215204   -0.817267542555
              13 N      7.671888611985    1.944283166072   -0.781986384519
              14 C      9.017926643507    1.829693109686   -0.990233586846
              15 C      9.750714353510    0.627875656723   -1.034879377058
              16 C      9.186362055312   -0.659455264272   -0.942231209165
              17 C      9.954217878115   -1.881521282190   -0.921424726011
              18 C      9.059842301672   -2.906624558564   -0.827595805802
              19 C      7.745944879957   -2.310629847879   -0.791386317600
              20 N      7.853565740136   -0.949162034435   -0.852481504874
              21 C      6.546955565025   -3.043597327886   -0.698751876832
              22 C      5.263849931005   -2.472121926226   -0.598363067050
              23 C      4.036617489898   -3.231699948780   -0.605008842412
              24 C      3.017348248060   -2.332964248500   -0.492748064764
              25 C      3.622271769374   -1.024606602873   -0.416171275732
              26 N      4.981308697992   -1.138234797138   -0.502990345967
              27 C      6.641523477798   -4.528319063167   -0.712258422193
              28 C      7.124622514681   -5.203712294867   -1.842047469149
              29 C      7.211899979756   -6.594734947406   -1.853756403772
              30 C      6.821439487488   -7.331502186632   -0.735263799134
              31 C      6.340340602397   -6.669297741647    0.394489130817
              32 C      6.248678285361   -5.278608913177    0.405272686449
              33 C     11.225362397092    0.724039574834   -1.206213534712
              34 C     12.022001701472    1.330636327205   -0.224762689000
              35 C     13.403720271652    1.417378194823   -0.385955058022
              36 C     14.009787655421    0.903012853176   -1.532292088075
              37 C     13.226186834187    0.299977393790   -2.516378623468
              38 C     11.844912821960    0.209378871296   -2.354092527119
              39 C      9.593162610019    3.137767798715   -1.193292278930
              40 C      8.573788341417    4.036996834985   -1.084781109218
              41 C      6.000883725523    5.332802256273   -0.651411036501
              42 C      5.287209681466    5.997072088345   -1.659247140863
              43 C      5.197944674161    7.387930609755   -1.666610998192
              44 C      5.817533154215    8.135030351452   -0.664529757203
              45 C      6.528462197840    7.484008996234    0.343989490560
              46 C      6.622074519703    6.093353979818    0.349452858256
              47 N      4.788483373477    1.753648422848   -0.528399527803
              48 H     -2.444932484541   -0.213167522921    0.306368402763
              49 H     -1.489185340549    0.894081273687   -1.712219731829
              50 H      0.970668216408    1.074565630620   -1.985479062303
              51 H      1.540965293459   -0.952218056774    1.770078944058
              52 H     -0.917570100627   -1.134352484025    2.048250314397
              53 H      3.421778958920    4.775308163553   -0.127962332706
              54 H     11.039046173883   -1.949109408030   -0.958816644766
              55 H      9.274677913029   -3.971508561968   -0.774380876272
              56 Zn     6.349161417570    0.403018469527   -0.426508972946
              57 H      3.961675974890   -4.312329959780   -0.703894929146
              58 H      1.949312598114   -2.538239965829   -0.483582214416
              59 H      7.425936140496   -4.629449233225   -2.721506833036
              60 H      7.584523883464   -7.106230046433   -2.744650795957
              61 H      6.891585123458   -8.421927509241   -0.744188939415
              62 H      6.036491694298   -7.238679507122    1.276372253072
              63 H      5.876923568995   -4.761931818047    1.293519516094
              64 H     11.550919532443    1.728413171748    0.677403878300
              65 H     14.011013677883    1.886723572132    0.391933047493
              66 H     15.092962816930    0.971980937963   -1.658896506370
              67 H     13.692376887491   -0.100844746760   -3.419826322359
              68 H     11.232833611714   -0.258213801118   -3.129223106264
              69 H     10.638785610537    3.342794927852   -1.411885517948
              70 H      8.626858140662    5.117462927989   -1.197759832415
              71 H      4.806443799694    5.413322810249   -2.448066876798
              72 H      4.643465487776    7.890883968190   -2.462717207099
              73 H      5.746149412355    9.225426235186   -0.669535133896
              74 H      7.012422412443    8.062468859739    1.134803449579
              75 H      7.175351975481    5.585125384839    1.142952473453
              76 H      1.658589150761    2.752552406581    0.076111946965
              77 C      6.571168225534    0.411285378115    1.889222042362
              78 O      6.675780079889    0.420294975142    3.007651213054
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    79 
    Geometry Index:     11 
    Coordinates:
               0 C     -1.360925927619   -0.133613620763    0.191364407521
               1 C     -0.827382933123    0.489890421308   -0.936772132118
               2 C      0.553641342191    0.594938750343   -1.092187116593
               3 C      1.423343153903    0.075070382970   -0.122752796604
               4 C      0.876299822709   -0.550361544968    1.006807599895
               5 C     -0.504753625430   -0.651858999503    1.163314922099
               6 C      2.897563131962    0.177072939857   -0.292294487974
               7 C      3.467504283714    1.465347186912   -0.320720940002
               8 C      2.723912165713    2.687344567906   -0.126786906447
               9 C      3.617841952320    3.712234861782   -0.227508828512
              10 C      4.907577868659    3.116662678746   -0.484446782019
              11 C      6.099648046729    3.848995783655   -0.649984520994
              12 C      7.376360490367    3.279157203091   -0.819594586825
              13 N      7.673190223540    1.945846751640   -0.784517346138
              14 C      9.019219101085    1.829977852613   -0.990406054315
              15 C      9.751518500801    0.627646021944   -1.032524427835
              16 C      9.188943614517   -0.660499969131   -0.938229188977
              17 C      9.956488661749   -1.883231265736   -0.917757889249
              18 C      9.061889046669   -2.908143959225   -0.825128590870
              19 C      7.747622939502   -2.312042066760   -0.788795301130
              20 N      7.856927197606   -0.951003092075   -0.847027873611
              21 C      6.547258301512   -3.043474260897   -0.699046802413
              22 C      5.263613429822   -2.472551191659   -0.600519810205
              23 C      4.035919043415   -3.231944484372   -0.605358602145
              24 C      3.016828473465   -2.333234194268   -0.491259595075
              25 C      3.621645718938   -1.024407867222   -0.417411616681
              26 N      4.980172992953   -1.139003407366   -0.506266074333
              27 C      6.641423357771   -4.528443641293   -0.714055745833
              28 C      7.123871345990   -5.202403899931   -1.845070040016
              29 C      7.210896244303   -6.593409615398   -1.858821691629
              30 C      6.820749666724   -7.331691241628   -0.741222763745
              31 C      6.340275165724   -6.671009611659    0.389656705757
              32 C      6.248949045150   -5.280309467999    0.402529883184
              33 C     11.226420404859    0.723690799445   -1.203341911801
              34 C     12.023350934667    1.329616940926   -0.221787616792
              35 C     13.405153921586    1.415400340201   -0.382890734724
              36 C     14.010957341483    0.900853093117   -1.529259340302
              37 C     13.227014265183    0.298809606981   -2.513689808516
              38 C     11.845690644500    0.209211839412   -2.351526184083
              39 C      9.595202834643    3.138494886062   -1.190253068929
              40 C      8.575484348297    4.037790099995   -1.085208948576
              41 C      6.001072736227    5.333553417403   -0.654310926217
              42 C      5.289348261864    5.996731203229   -1.664358376062
              43 C      5.198892597210    7.387477188379   -1.672760511607
              44 C      5.815452056366    8.135662964981   -0.669625952360
              45 C      6.524783594111    7.485824287896    0.340755672878
              46 C      6.619645208285    6.095255520621    0.347238401616
              47 N      4.786967570675    1.756256674595   -0.526641582299
              48 H     -2.443750420617   -0.215751241378    0.313152080563
              49 H     -1.490830506613    0.894119343513   -1.705308882203
              50 H      0.968841221033    1.076257298098   -1.980955025441
              51 H      1.544126495271   -0.953716723190    1.772017970581
              52 H     -0.914095322616   -1.137564723882    2.052557016285
              53 H      3.422604593140    4.776959474416   -0.121548497956
              54 H     11.041376956311   -1.950122288842   -0.954601497652
              55 H      9.275448616246   -3.973316738541   -0.772437967514
              56 Zn     6.346743555285    0.403565550739   -0.451882476139
              57 H      3.961582410984   -4.312743795783   -0.702870563335
              58 H      1.948683898351   -2.537874973302   -0.478919458948
              59 H      7.424717270272   -4.626869187750   -2.723853574998
              60 H      7.583010547914   -7.103762930989   -2.750584740280
              61 H      6.890608910080   -8.422124052335   -0.751726583283
              62 H      6.036640016704   -7.241654153693    1.270798608485
              63 H      5.877752196112   -4.764838073622    1.291713466939
              64 H     11.552394326230    1.727511907853    0.680405535830
              65 H     14.012775188609    1.884117573313    0.395117958789
              66 H     15.094203423211    0.969000635341   -1.655682444568
              67 H     13.693015677330   -0.102044206448   -3.417220748815
              68 H     11.233200341613   -0.257604418439   -3.126803646438
              69 H     10.641841166468    3.342740764851   -1.404792823174
              70 H      8.628397453578    5.118371069908   -1.197146651850
              71 H      4.811095228605    5.412027421292   -2.453987993522
              72 H      4.645838284407    7.889515689294   -2.470432913810
              73 H      5.743051931067    9.225985837106   -0.675316185281
              74 H      7.006467390031    8.065202656424    1.132283670421
              75 H      7.171514220345    5.587945752984    1.142309177951
              76 H      1.657584964770    2.753357803805    0.077176012797
              77 C      6.561797284600    0.415810001162    1.883520399231
              78 O      6.661975117991    0.426633863942    3.002610658940
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    79 
    Geometry Index:     12 
    Coordinates:
               0 C     -1.360174374660   -0.136418022306    0.194480612892
               1 C     -0.828327546561    0.486745124351   -0.934674064813
               2 C      0.552405619180    0.593102956687   -1.091506072536
               3 C      1.423733608170    0.074828446718   -0.122683153757
               4 C      0.878333910415   -0.550070845819    1.007952555611
               5 C     -0.502446480347   -0.652898939277    1.165991186038
               6 C      2.898236131096    0.177571833340   -0.293561419490
               7 C      3.466552561951    1.466134241708   -0.321734430264
               8 C      2.723768583713    2.688906915083   -0.124759708154
               9 C      3.616765347786    3.713731465744   -0.229519274458
              10 C      4.907453259478    3.118361081960   -0.485446790726
              11 C      6.100035867695    3.848889516724   -0.651506353122
              12 C      7.376962460915    3.280597776449   -0.822097102102
              13 N      7.675188208378    1.948065127462   -0.786986759523
              14 C      9.020639306995    1.830460363551   -0.992519154024
              15 C      9.751514905480    0.627542265698   -1.033332441030
              16 C      9.190766347316   -0.660974561664   -0.939130712579
              17 C      9.957947921591   -1.884666989915   -0.919967871129
              18 C      9.063549820770   -2.909238777903   -0.827286893607
              19 C      7.748530811869   -2.313381271435   -0.789910202464
              20 N      7.859476780754   -0.952775514917   -0.846943010998
              21 C      6.547536256238   -3.043060271100   -0.700399450432
              22 C      5.263443793907   -2.473645191172   -0.602731519175
              23 C      4.034826121198   -3.232814036213   -0.607528385872
              24 C      3.015981137218   -2.334204352395   -0.494328753983
              25 C      3.620643027602   -1.024606908339   -0.419405988615
              26 N      4.978577094608   -1.140914989848   -0.508028013346
              27 C      6.641091357691   -4.528523251517   -0.714550135402
              28 C      7.123086476956   -5.203776320683   -1.844990554639
              29 C      7.209243268630   -6.594814089879   -1.857749254251
              30 C      6.818691199738   -7.332082629794   -0.739595212761
              31 C      6.338774067858   -6.670180548912    0.390788492010
              32 C      6.248389439178   -5.279409364763    0.402579686150
              33 C     11.227015194669    0.723960972468   -1.202886692142
              34 C     12.022923617239    1.329038752687   -0.220048559259
              35 C     13.404903719722    1.414982645089   -0.379501254675
              36 C     14.012066564574    0.901230151393   -1.525493036389
              37 C     13.229182286349    0.299774712825   -2.511160857939
              38 C     11.847704293617    0.210124354189   -2.350586428405
              39 C      9.596325016050    3.139771478267   -1.193225189969
              40 C      8.577160568442    4.039060183709   -1.086905979253
              41 C      6.001762717300    5.333883398608   -0.654991308553
              42 C      5.287414232080    5.997770548519   -1.662709852534
              43 C      5.196890628346    7.388482610109   -1.670058670326
              44 C      5.815950042270    8.136119959701   -0.668010145807
              45 C      6.527718012034    7.485578494015    0.340197260328
              46 C      6.622533926868    6.094996306036    0.345556392589
              47 N      4.785335808437    1.758515795064   -0.527650383946
              48 H     -2.442787870337   -0.219632558110    0.317397991793
              49 H     -1.492944298884    0.889617934604   -1.702913754853
              50 H      0.966180110331    1.073981755707   -1.981188591545
              51 H      1.547331624015   -0.952020496440    1.772884947551
              52 H     -0.910344036506   -1.138310124194    2.056058141123
              53 H      3.420763457347    4.778454591365   -0.124431838406
              54 H     11.042795705533   -1.952353158496   -0.957312475619
              55 H      9.277644279406   -3.974360310700   -0.775174516644
              56 Zn     6.345427280543    0.403828770034   -0.468498485014
              57 H      3.959713577394   -4.313593368271   -0.704830974959
              58 H      1.947954124552   -2.539472661355   -0.482445929412
              59 H      7.424091976847   -4.629126380112   -2.724316713673
              60 H      7.580989734602   -7.106039530579   -2.749167494715
              61 H      6.887878013490   -8.422563427326   -0.749262932386
              62 H      6.034761790618   -7.239922410271    1.272386479048
              63 H      5.877617131611   -4.763060689370    1.291447023019
              64 H     11.550944472723    1.726232165699    0.681936189266
              65 H     14.011599354422    1.883205446119    0.399529328179
              66 H     15.095463393281    0.969372200944   -1.650584127888
              67 H     13.696171521995   -0.100583677323   -3.414402128839
              68 H     11.236067002948   -0.256188196553   -3.126858767555
              69 H     10.642863535375    3.344580703607   -1.407741861243
              70 H      8.630955583300    5.119710718063   -1.197997729338
              71 H      4.807054406603    5.413520111399   -2.451425956190
              72 H      4.641762849188    7.890953774951   -2.466020605745
              73 H      5.743433510810    9.226434667662   -0.672753497760
              74 H      7.011355674563    8.064402939099    1.130938449859
              75 H      7.176349522793    5.587243507870    1.139013847172
              76 H      1.657892714198    2.755471675121    0.081409580199
              77 C      6.555206415112    0.419680302953    1.885178611729
              78 O      6.651805521321    0.432077123598    3.004836649676
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    79 
    Geometry Index:     13 
    Coordinates:
               0 C     -1.359816890401   -0.138013451041    0.194233264064
               1 C     -0.828569280191    0.487138179739   -0.934124624980
               2 C      0.552063564564    0.593935284470   -1.091461789674
               3 C      1.423951004366    0.074153772116   -0.124049885085
               4 C      0.879189201236   -0.552739108945    1.005777311739
               5 C     -0.501484871216   -0.656041740432    1.164408231755
               6 C      2.898647819180    0.177149616507   -0.295062136169
               7 C      3.466269862025    1.465537865876   -0.323691409405
               8 C      2.723407245021    2.688642312906   -0.127227369074
               9 C      3.616622756193    3.713227754867   -0.229194084984
              10 C      4.907412605728    3.118348808045   -0.487359648360
              11 C      6.099963424361    3.848387899991   -0.652760072428
              12 C      7.376916900088    3.280955799403   -0.823851695479
              13 N      7.675904031724    1.948789387739   -0.788741244466
              14 C      9.020894985063    1.830466663093   -0.995423155773
              15 C      9.750948438600    0.627422981006   -1.036490007744
              16 C      9.190807820409   -0.660971342700   -0.942707443626
              17 C      9.957935731009   -1.884982137376   -0.923129946726
              18 C      9.063823614020   -2.909449617541   -0.830023340322
              19 C      7.748377454805   -2.313941552384   -0.792281152870
              20 N      7.859702681984   -0.953431218135   -0.850175187656
              21 C      6.547653617631   -3.043106717794   -0.701215719367
              22 C      5.263509863533   -2.474600351331   -0.603109535118
              23 C      4.034430132843   -3.233701639581   -0.608480893638
              24 C      3.015744438482   -2.335280322403   -0.495308562920
              25 C      3.620260272355   -1.025218545076   -0.420373333419
              26 N      4.977997734773   -1.142302756272   -0.507776060381
              27 C      6.640855262288   -4.528836491604   -0.713661396360
              28 C      7.122060143281   -5.206175874282   -1.843124119080
              29 C      7.207368195645   -6.597272733523   -1.853767059976
              30 C      6.816677342836   -7.332628268014   -0.734378234214
              31 C      6.337399556845   -6.668636069841    0.395056952884
              32 C      6.247866390537   -5.277793380712    0.404638487278
              33 C     11.226787698968    0.724519685159   -1.204957632350
              34 C     12.021075802940    1.330367329236   -0.221315098549
              35 C     13.403157230532    1.417569745577   -0.379152074630
              36 C     14.012111081367    0.904325707210   -1.524428953148
              37 C     13.230811722684    0.302159699112   -2.510945373880
              38 C     11.849236659852    0.211298052845   -2.351915996634
              39 C      9.596352692001    3.140242766116   -1.196374242990
              40 C      8.577301516885    4.039283706688   -1.090244253366
              41 C      6.002308188717    5.333690070200   -0.654478369627
              42 C      5.288416349525    5.999674028976   -1.661089235040
              43 C      5.199104720469    7.390459408695   -1.666484669897
              44 C      5.818905906333    8.136206555787   -0.663455783211
              45 C      6.530244058567    7.483577133631    0.343705781470
              46 C      6.623873603058    6.092905263684    0.347002390936
              47 N      4.784717709023    1.758618294947   -0.530438761382
              48 H     -2.442356944130   -0.221580361648    0.317541749600
              49 H     -1.493589114127    0.891288037881   -1.701343541813
              50 H      0.965228549315    1.076514083707   -1.980524582747
              51 H      1.548637586743   -0.955970594161    1.769651782468
              52 H     -0.908791906260   -1.143060088911    2.053867921882
              53 H      3.419623147736    4.777582210412   -0.122315076825
              54 H     11.042712315656   -1.953777591023   -0.960659052636
              55 H      9.279237152729   -3.974303837214   -0.777712166683
              56 Zn     6.345150512424    0.403584359168   -0.473508396382
              57 H      3.958214002304   -4.314410309038   -0.705946647005
              58 H      1.947899172488   -2.541648141597   -0.483850200318
              59 H      7.423156191253   -4.633151814089   -2.723493463318
              60 H      7.578562929940   -7.110047121684   -2.744525494993
              61 H      6.885186018826   -8.423162006769   -0.742390049878
              62 H      6.033152634400   -7.236750431231    1.277624749310
              63 H      5.877475971721   -4.759869419778    1.292759948383
              64 H     11.547735162984    1.727251111002    0.680104133398
              65 H     14.008475127998    1.886442986372    0.400560549549
              66 H     15.095577185958    0.973480440911   -1.648336937494
              67 H     13.699117098621   -0.097783421786   -3.413689682355
              68 H     11.238928776294   -0.255504514358   -3.128949386692
              69 H     10.642555174047    3.346114702531   -1.411609527119
              70 H      8.631967754109    5.119810081783   -1.202165644067
              71 H      4.807530644146    5.417038510673   -2.450683244985
              72 H      4.644362276216    7.894480460685   -2.461735872508
              73 H      5.747364409297    9.226589390321   -0.666680070348
              74 H      7.014512589751    8.060780275562    1.135245000490
              75 H      7.177402961586    5.583638410030    1.139691026849
              76 H      1.657472193416    2.756237346290    0.078422831582
              77 C      6.552755781876    0.422036443678    1.890636817519
              78 O      6.647629652143    0.435532347647    3.010553661012
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    79 
    Geometry Index:     14 
    Coordinates:
               0 C     -1.359820795246   -0.138510258844    0.193200093391
               1 C     -0.828710479665    0.486979952783   -0.935035687795
               2 C      0.551901663430    0.593912087742   -1.092500011743
               3 C      1.423919602445    0.073853052012   -0.125415794771
               4 C      0.879309550473   -0.553360626133    1.004330181183
               5 C     -0.501330356006   -0.656754560994    1.163138721675
               6 C      2.898693921265    0.176780258177   -0.296332324472
               7 C      3.466325069360    1.464971191242   -0.325586962311
               8 C      2.723777187846    2.688047753537   -0.127583840353
               9 C      3.616826296511    3.712629758152   -0.229909942863
              10 C      4.907574198319    3.117955662315   -0.488770085339
              11 C      6.099918584151    3.848122072036   -0.653415830722
              12 C      7.376862376186    3.281052614746   -0.824633561488
              13 N      7.676113057188    1.948989127954   -0.789320950240
              14 C      9.020885605795    1.830545851896   -0.997041370396
              15 C      9.750549877508    0.627459776606   -1.038714973693
              16 C      9.190261370870   -0.660676640369   -0.945467346039
              17 C      9.957419646872   -1.884656283025   -0.925579486386
              18 C      9.063508793069   -2.909121888146   -0.831641012481
              19 C      7.747943684316   -2.313858574091   -0.794060307573
              20 N      7.859067270402   -0.953301731233   -0.853288980403
              21 C      6.547693170273   -3.043184576031   -0.701474297310
              22 C      5.263543931118   -2.475085371678   -0.602841918339
              23 C      4.034359947060   -3.234154645645   -0.609271132191
              24 C      3.015672512966   -2.335806938264   -0.496619779921
              25 C      3.620098863276   -1.025651124362   -0.420803435970
              26 N      4.977859518301   -1.142909277697   -0.507140529291
              27 C      6.640957661968   -4.528975070500   -0.712908461093
              28 C      7.122070240538   -5.207518865915   -1.841623000192
              29 C      7.207148720304   -6.598645737701   -1.850848433170
              30 C      6.816434891850   -7.332823940892   -0.730689565383
              31 C      6.337376030325   -6.667583164626    0.398117654969
              32 C      6.248014912912   -5.276721106726    0.406227745524
              33 C     11.226484955093    0.724715979977   -1.206765223566
              34 C     12.019840886448    1.331436672362   -0.222899251077
              35 C     13.401989466813    1.419174369163   -0.379808755099
              36 C     14.011956022701    0.905539529646   -1.524386823586
              37 C     13.231575369048    0.302386758547   -2.511031108271
              38 C     11.849921711618    0.210990407103   -2.352894479334
              39 C      9.596158238925    3.140445335276   -1.198356954478
              40 C      8.577207409083    4.039384171027   -1.091690211676
              41 C      6.002544757849    5.333497684550   -0.653821510129
              42 C      5.287935987847    6.000883892978   -1.658930915884
              43 C      5.199438617257    7.391728893733   -1.662832938946
              44 C      5.820721077986    8.136135262837   -0.659712144519
              45 C      6.532723703238    7.482071265460    0.346056774895
              46 C      6.625557381024    6.091343184877    0.347812439441
              47 N      4.784708582627    1.758188240109   -0.533077205312
              48 H     -2.442344061913   -0.222149326342    0.316597991377
              49 H     -1.493807440928    0.891292489363   -1.702101156090
              50 H      0.964824351389    1.076760238431   -1.981529943604
              51 H      1.548843985254   -0.956723331163    1.768053711140
              52 H     -0.908460241917   -1.143998395193    2.052555864766
              53 H      3.418941783429    4.776738783931   -0.122180792440
              54 H     11.042139729620   -1.954362374760   -0.963348951603
              55 H      9.280097974491   -3.973721558664   -0.778878637429
              56 Zn     6.345075586485    0.403431453754   -0.475352682333
              57 H      3.957242145969   -4.314755624308   -0.707201668811
              58 H      1.947997756341   -2.543101826846   -0.486345884376
              59 H      7.423249419999   -4.635514141644   -2.722632660726
              60 H      7.578200710220   -7.112343342679   -2.741134459984
              61 H      6.884808962219   -8.423372122049   -0.737601974425
              62 H      6.033150115604   -7.234690602148    1.281340141324
              63 H      5.877758059249   -4.757856456552    1.293853054566
              64 H     11.545735666633    1.728646541365    0.677974464390
              65 H     14.006515910398    1.888786792766    0.400073064938
              66 H     15.095469935646    0.975121365953   -1.647628868976
              67 H     13.700644954836   -0.097927229916   -3.413214622615
              68 H     11.240416505300   -0.256628606375   -3.130072372956
              69 H     10.642010043163    3.347235807892   -1.414438196093
              70 H      8.632625147308    5.119836703131   -1.204009963072
              71 H      4.805855927321    5.419387572064   -2.448639714119
              72 H      4.644160258177    7.896834838925   -2.457020511995
              73 H      5.749832898761    9.226562663381   -0.661805159116
              74 H      7.018156175882    8.058138743481    1.137709782055
              75 H      7.179660421608    5.581009511996    1.139411729431
              76 H      1.658079213498    2.756553021504    0.078966564199
              77 C      6.550480412968    0.423935957193    1.895744223279
              78 O      6.643727999451    0.438264029536    3.015834562026
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    79 
    Geometry Index:     15 
    Coordinates:
               0 C     -1.359750954324   -0.138399056659    0.191906593122
               1 C     -0.828441814815    0.488268929374   -0.935572866356
               2 C      0.552210254716    0.595094821127   -1.092853233515
               3 C      1.424038668775    0.073715165923   -0.126339432694
               4 C      0.879238335922   -0.554685667815    1.002683446209
               5 C     -0.501424956932   -0.657944735767    1.161308636358
               6 C      2.898791179320    0.176390590288   -0.296994303757
               7 C      3.466747723911    1.464437498261   -0.326823472394
               8 C      2.724341273518    2.687316216122   -0.127945385919
               9 C      3.617431062567    3.711948930561   -0.229893372399
              10 C      4.907929292285    3.117428328901   -0.489649810442
              11 C      6.100072015718    3.848048700444   -0.653610051522
              12 C      7.377069719746    3.281119000992   -0.824842784389
              13 N      7.676344977863    1.949034535753   -0.789315843372
              14 C      9.021032222995    1.830750906438   -0.997857659202
              15 C      9.750572003451    0.627603690182   -1.040136552904
              16 C      9.189814898949   -0.660337351089   -0.947145495507
              17 C      9.957039948800   -1.884115519162   -0.926130725311
              18 C      9.063189439884   -2.908667320920   -0.831966222800
              19 C      7.747677135382   -2.313565310760   -0.794999059227
              20 N      7.858447604843   -0.952901602547   -0.855399117264
              21 C      6.547814454706   -3.043347684161   -0.701449652628
              22 C      5.263656935248   -2.475391233208   -0.602262687158
              23 C      4.034602439738   -3.234503043463   -0.609094327957
              24 C      3.015820937098   -2.336136968934   -0.496970053573
              25 C      3.620212534375   -1.026076698172   -0.420698624377
              26 N      4.978076578046   -1.143221576436   -0.506028665406
              27 C      6.641259900041   -4.529073331329   -0.712306087556
              28 C      7.123133058639   -5.208212455438   -1.840296656426
              29 C      7.208091292170   -6.599364036459   -1.848708225697
              30 C      6.816513702401   -7.332923205281   -0.728452810120
              31 C      6.336660272519   -6.667056184391    0.399659648541
              32 C      6.247374600037   -5.276186988316    0.406950299931
              33 C     11.226456616741    0.724716270169   -1.208271224009
              34 C     12.019516743362    1.332170008331   -0.224571279906
              35 C     13.401689883604    1.419948944586   -0.381189138211
              36 C     14.011973640414    0.905624388864   -1.525300580507
              37 C     13.231894501454    0.301739285471   -2.511720670785
              38 C     11.850197422735    0.210279529956   -2.353879549431
              39 C      9.596076060175    3.140547378503   -1.199943474576
              40 C      8.577160143379    4.039484192180   -1.092525913221
              41 C      6.002615405845    5.333355019549   -0.653219909685
              42 C      5.286989130350    6.001434915575   -1.657104140812
              43 C      5.198711328007    7.392306295420   -1.660031319886
              44 C      5.821151992251    8.135994177641   -0.657101625825
              45 C      6.534082150961    7.481207756358    0.347548404420
              46 C      6.626733891305    6.090471040242    0.348315948148
              47 N      4.785115427393    1.757582661669   -0.535256365760
              48 H     -2.442301313676   -0.221937775527    0.315133361737
              49 H     -1.493389295684    0.893602556258   -1.702228271625
              50 H      0.965198677137    1.078900425548   -1.981330220801
              51 H      1.548622123808   -0.959059557271    1.766000097952
              52 H     -0.908687284465   -1.146095997320    2.050167070477
              53 H      3.418955595011    4.775844688743   -0.121140461587
              54 H     11.041726638874   -1.954471557444   -0.963417999213
              55 H      9.280657459115   -3.973050632034   -0.778522471361
              56 Zn     6.345190635266    0.403342254223   -0.476779860589
              57 H      3.956857244896   -4.315056210006   -0.707097898506
              58 H      1.948273082850   -2.544134623356   -0.487443729690
              59 H      7.425025342934   -4.636758565282   -2.721418666409
              60 H      7.579729321756   -7.113536987013   -2.738474869340
              61 H      6.884804018930   -8.423480242567   -0.734766535775
              62 H      6.031750330842   -7.233650144949    1.282975833427
              63 H      5.876455374419   -4.756847368010    1.294016685161
              64 H     11.545193128927    1.729841510507    0.675974797431
              65 H     14.005959143760    1.890091602515    0.398571877547
              66 H     15.095507143635    0.975244262868   -1.648352633122
              67 H     13.701209809159   -0.099106327155   -3.413540058249
              68 H     11.240990070609   -0.257917751883   -3.130938071364
              69 H     10.641583291476    3.348016230506   -1.417009108736
              70 H      8.633083872036    5.119868153317   -1.205240820129
              71 H      4.803956685673    5.420556619256   -2.446684206690
              72 H      4.642678240568    7.897974437617   -2.453331611296
              73 H      5.750427048224    9.226433599758   -0.658468277471
              74 H      7.020383302161    8.056677130123    1.139102306802
              75 H      7.181556011445    5.579583395836    1.139046548655
              76 H      1.658796445430    2.756465693994    0.079172488057
              77 C      6.547405265975    0.426358625752    1.899188933175
              78 O      6.638532513341    0.441705344421    3.019455167290
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    79 
    Geometry Index:     16 
    Coordinates:
               0 C     -1.359837411802   -0.138045941267    0.191122341391
               1 C     -0.828258788480    0.489371049569   -0.935803424080
               2 C      0.552438428009    0.596062502203   -1.092824702221
               3 C      1.424045547247    0.073756025500   -0.126588167780
               4 C      0.878949737498   -0.555427986754    1.001888434123
               5 C     -0.501750618317   -0.658503524378    1.160249693755
               6 C      2.898736346923    0.176147784292   -0.297059427460
               7 C      3.467101126138    1.464151771189   -0.327216748895
               8 C      2.724953219365    2.686815528499   -0.127034436357
               9 C      3.618062119831    3.711532940982   -0.229170508855
              10 C      4.908242686073    3.117084643856   -0.489888507206
              11 C      6.100295849203    3.848136053934   -0.653541162233
              12 C      7.377400685139    3.281243515406   -0.824623007134
              13 N      7.676623142657    1.949131677405   -0.788704432872
              14 C      9.021239438990    1.830998740765   -0.997931535210
              15 C      9.750716510155    0.627747354041   -1.040581373150
              16 C      9.189498774288   -0.660094877380   -0.947546306907
              17 C      9.956765832431   -1.883674556471   -0.925842185285
              18 C      9.062922835176   -2.908293469579   -0.831115131516
              19 C      7.747488917934   -2.313297723845   -0.795017321962
              20 N      7.857986163633   -0.952554100055   -0.856247917279
              21 C      6.547828032060   -3.043544792574   -0.701057090916
              22 C      5.263579210450   -2.475625020641   -0.601606518053
              23 C      4.034651472095   -3.234701387769   -0.609371470106
              24 C      3.015783770523   -2.336293416630   -0.497191592261
              25 C      3.620202081891   -1.026415341935   -0.420327688971
              26 N      4.978152741571   -1.143427932637   -0.504962956460
              27 C      6.641588937446   -4.529157797723   -0.712008262681
              28 C      7.124511507926   -5.208117762962   -1.839658474370
              29 C      7.209733921597   -6.599261246916   -1.848078493260
              30 C      6.817435965532   -7.332960772853   -0.728181442175
              31 C      6.336582777252   -6.667274484150    0.399616862817
              32 C      6.246993987199   -5.276430616965    0.406932243950
              33 C     11.226486235497    0.724525944721   -1.209007645687
              34 C     12.019620063109    1.333298177857   -0.226132320804
              35 C     13.401788595018    1.420766883864   -0.382905080322
              36 C     14.011996114249    0.904826129765   -1.526335878048
              37 C     13.231861601819    0.299670270457   -2.511916140141
              38 C     11.850152746725    0.208506417801   -2.353940009250
              39 C      9.596252155345    3.140641224839   -1.200191872835
              40 C      8.577214147362    4.039601244978   -1.092910839149
              41 C      6.002636604292    5.333329904250   -0.652878564220
              42 C      5.286196997500    6.001538358425   -1.656097811800
              43 C      5.197873723089    7.392415361952   -1.658706834794
              44 C      5.821040627608    8.135947442711   -0.656125809605
              45 C      6.534797771753    7.481037920696    0.347861526050
              46 C      6.627547322480    6.090314138788    0.348305059104
              47 N      4.785465732413    1.757181231945   -0.536373351201
              48 H     -2.442422548408   -0.221471565269    0.314127428927
              49 H     -1.493015454430    0.895382147677   -1.702266203585
              50 H      0.965582809222    1.080398224383   -1.980932415775
              51 H      1.548123710385   -0.960462188155    1.765032302711
              52 H     -0.909230396869   -1.147217157369    2.048699346337
              53 H      3.419406240866    4.775291201978   -0.119482378796
              54 H     11.041442771446   -1.954328193606   -0.962723652615
              55 H      9.280851616492   -3.972531214184   -0.776821931270
              56 Zn     6.345240001951    0.403307925662   -0.477995086295
              57 H      3.956572987086   -4.315175554415   -0.707899696883
              58 H      1.948299870670   -2.544614603277   -0.488308203228
              59 H      7.426963814557   -4.636590818557   -2.720535425833
              60 H      7.582146720105   -7.113297773856   -2.737599952786
              61 H      6.885960310871   -8.423503788140   -0.734524298106
              62 H      6.031160230215   -7.233987404196    1.282679488875
              63 H      5.875367810586   -4.757236657375    1.293780650471
              64 H     11.545367318126    1.732175635774    0.673912439596
              65 H     14.006110647947    1.891903783777    0.396214443308
              66 H     15.095532488479    0.974189303440   -1.649516248111
              67 H     13.701127157900   -0.102421436247   -3.413206025295
              68 H     11.240930734995   -0.260692682883   -3.130378381474
              69 H     10.641629173234    3.348435376519   -1.417577424877
              70 H      8.633358332402    5.119926592233   -1.206052442751
              71 H      4.802607254934    5.420811686972   -2.445442046280
              72 H      4.641224109471    7.898195516464   -2.451502519220
              73 H      5.750259844752    9.226384809790   -0.657264132538
              74 H      7.021665680447    8.056390922225    1.139151311198
              75 H      7.182992581401    5.579316566921    1.138520578611
              76 H      1.659634510370    2.756263106412    0.081084181025
              77 C      6.543470649263    0.428740743974    1.900117334648
              78 O      6.632124635649    0.445052006124    3.020569242333
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    79 
    Geometry Index:     17 
    Coordinates:
               0 C     -1.359866109007   -0.137429769461    0.190670161719
               1 C     -0.827941725000    0.491158790338   -0.935433940476
               2 C      0.552806824321    0.597591916829   -1.092155206389
               3 C      1.424152578937    0.073825735218   -0.126425729836
               4 C      0.878670097265   -0.556512248140    1.001245398338
               5 C     -0.502079859914   -0.659310496729    1.159294803784
               6 C      2.898774322488    0.175893359321   -0.296726462805
               7 C      3.467518456422    1.463893263935   -0.327100760083
               8 C      2.725553797282    2.686380365312   -0.125980659163
               9 C      3.618741432333    3.711165051894   -0.227998468460
              10 C      4.908601409056    3.116780306925   -0.489828922706
              11 C      6.100605017770    3.848223799242   -0.653382169074
              12 C      7.377858589293    3.281427786797   -0.824383037449
              13 N      7.677109869893    1.949332762665   -0.787947926961
              14 C      9.021639910017    1.831313042632   -0.997765260934
              15 C      9.751063401645    0.627911177931   -1.040574526910
              16 C      9.189435166043   -0.659905981927   -0.947279170568
              17 C      9.956734674018   -1.883321760635   -0.924307730485
              18 C      9.062834934594   -2.908019107351   -0.829751165209
              19 C      7.747471772368   -2.313098860064   -0.794515660662
              20 N      7.857813563189   -0.952302608254   -0.856406494084
              21 C      6.547893562997   -3.043761908518   -0.700609329272
              22 C      5.263511804427   -2.475918427794   -0.601054753808
              23 C      4.034711460742   -3.234996698266   -0.609341599580
              24 C      3.015740812370   -2.336509644899   -0.497419180392
              25 C      3.620214836524   -1.026817017123   -0.419795728088
              26 N      4.978214062481   -1.143747716809   -0.503798915076
              27 C      6.641986794889   -4.529245560212   -0.711841161398
              28 C      7.126710886624   -5.207727803715   -1.839033324820
              29 C      7.212258879648   -6.598849546571   -1.847791490025
              30 C      6.818486213570   -7.333010255808   -0.728726047056
              31 C      6.335793840470   -6.667832661298    0.398586728377
              32 C      6.245869448097   -5.277020383681    0.406260618196
              33 C     11.226714086290    0.724287281933   -1.209400458693
              34 C     12.020205596069    1.334223453831   -0.227482447340
              35 C     13.402348766160    1.421205238465   -0.384653498411
              36 C     14.012222914193    0.903616243258   -1.527517672707
              37 C     13.231778469995    0.297358824371   -2.512159454467
              38 C     11.850080688161    0.206683872405   -2.353810803657
              39 C      9.596474251558    3.140776542522   -1.200953647957
              40 C      8.577422859082    4.039817197545   -1.093102087320
              41 C      6.002624677819    5.333295213301   -0.652648843176
              42 C      5.284992221536    6.001322300513   -1.655162165934
              43 C      5.196361776556    7.392182148099   -1.657715686619
              44 C      5.820376100121    8.135876845439   -0.655794636147
              45 C      6.535325240843    7.481173121604    0.347481308411
              46 C      6.628418553205    6.090481388722    0.347867879177
              47 N      4.785813081743    1.756856909546   -0.537103771791
              48 H     -2.442494507938   -0.220653520397    0.313434478753
              49 H     -1.492463821785    0.898283096939   -1.701509788406
              50 H      0.966191329817    1.082806518238   -1.979666783804
              51 H      1.547591401157   -0.962607319257    1.764044130331
              52 H     -0.909844500773   -1.148914778205    2.047122700962
              53 H      3.420141128144    4.774832722397   -0.117387240709
              54 H     11.041425091370   -1.954057223253   -0.960244364360
              55 H      9.280947898866   -3.972169422960   -0.774639058877
              56 Zn     6.345417985308    0.403261804224   -0.479019664551
              57 H      3.956527670986   -4.315431542437   -0.708208133738
              58 H      1.948275887026   -2.544933808272   -0.489123804658
              59 H      7.430274555115   -4.635858636569   -2.719299883312
              60 H      7.586082408538   -7.112498879712   -2.736944604632
              61 H      6.887276143871   -8.423535806297   -0.735345895039
              62 H      6.029217242827   -7.234934597853    1.280999106784
              63 H      5.872877931470   -4.758222846817    1.292764317451
              64 H     11.546244229356    1.734270294403    0.672189809424
              65 H     14.006934276066    1.893201715683    0.393740701835
              66 H     15.095753113897    0.972565322596   -1.650993009292
              67 H     13.700783405103   -0.105972937435   -3.413030387793
              68 H     11.240630115867   -0.263314441274   -3.129578818987
              69 H     10.641677165265    3.348674805280   -1.419040387420
              70 H      8.633586514721    5.120110510589   -1.206520854533
              71 H      4.800753479932    5.420482668555   -2.444020920368
              72 H      4.638797878021    7.897817190951   -2.449960764589
              73 H      5.749323459601    9.226297479931   -0.656887969883
              74 H      7.022851098875    8.056673128436    1.138258468538
              75 H      7.184764081257    5.579618583426    1.137533837060
              76 H      1.660408738389    2.755896925491    0.082975003631
              77 C      6.538329249859    0.431699481786    1.899143793477
              78 O      6.623750340608    0.449210028479    3.019823084688
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    79 
    Geometry Index:     18 
    Coordinates:
               0 C     -1.359787083713   -0.136990149126    0.190995265892
               1 C     -0.827746575119    0.492776996382   -0.934398898145
               2 C      0.553010869224    0.599031997483   -1.091054423569
               3 C      1.424320818530    0.073921141660   -0.125963176049
               4 C      0.878674015198   -0.557625974534    1.000966779958
               5 C     -0.502091857292   -0.660237779170    1.158954758116
               6 C      2.898870724969    0.175749682995   -0.296362838630
               7 C      3.467911300574    1.463746985049   -0.326744905233
               8 C      2.726211364266    2.686138180430   -0.124391834307
               9 C      3.619413060263    3.710952588801   -0.226640710449
              10 C      4.909017600521    3.116598386020   -0.489556438090
              11 C      6.101010064744    3.848286864411   -0.653155912212
              12 C      7.378397255009    3.281630224261   -0.824144918521
              13 N      7.677735344005    1.949599947096   -0.787174241941
              14 C      9.022130751117    1.831564067544   -0.997547491407
              15 C      9.751435521002    0.628007876548   -1.040242130124
              16 C      9.189522695044   -0.659788046050   -0.946537036289
              17 C      9.956810763541   -1.883137885004   -0.922603006941
              18 C      9.062874788096   -2.907832054631   -0.827793727456
              19 C      7.747495574371   -2.312988069113   -0.793814098149
              20 N      7.857828932178   -0.952175804159   -0.856198096699
              21 C      6.547911482923   -3.043931034501   -0.700300410446
              22 C      5.263384058082   -2.476206541313   -0.600840381436
              23 C      4.034584715452   -3.235215552272   -0.610043938111
              24 C      3.015597992181   -2.336689796583   -0.497775157743
              25 C      3.620167443821   -1.027124525780   -0.419510678257
              26 N      4.978159848466   -1.144111749653   -0.502952651057
              27 C      6.642297364936   -4.529319716419   -0.711955626859
              28 C      7.128665922842   -5.207182783215   -1.838860382199
              29 C      7.214596983120   -6.598267381512   -1.848180095265
              30 C      6.819554844191   -7.333069058154   -0.729987014751
              31 C      6.335172970063   -6.668568547455    0.396994731405
              32 C      6.244871532060   -5.277792312083    0.405238361038
              33 C     11.226999231790    0.724011336438   -1.209356945996
              34 C     12.020805233378    1.335597405894   -0.228688096824
              35 C     13.402920982068    1.422098521045   -0.386264842463
              36 C     14.012530513480    0.902376205558   -1.528299089361
              37 C     13.231821256204    0.294529771255   -2.511747014681
              38 C     11.850145925719    0.204356043038   -2.353003653465
              39 C      9.596895045656    3.140925780987   -1.201313430351
              40 C      8.577726525857    4.039978463085   -1.093822868898
              41 C      6.002720425432    5.333274902321   -0.652540406493
              42 C      5.284068368636    6.000960238811   -1.654594295181
              43 C      5.195068314920    7.391790352493   -1.657342909116
              44 C      5.819694386912    8.135843294272   -0.656073743904
              45 C      6.535652680500    7.481522826255    0.346732587617
              46 C      6.629143013839    6.090867580205    0.347299481608
              47 N      4.786092324449    1.756698361628   -0.537567637247
              48 H     -2.442429903908   -0.220088811389    0.313715056327
              49 H     -1.492196232218    0.900948887226   -1.699980040622
              50 H      0.966471377215    1.085109925799   -1.978055323132
              51 H      1.547509726846   -0.964750369344    1.763292721339
              52 H     -0.909953620972   -1.150768464502    2.046226043044
              53 H      3.421092912296    4.774584609391   -0.115228991657
              54 H     11.041527858860   -1.953769739654   -0.957729950111
              55 H      9.280931840024   -3.971932225594   -0.771677713230
              56 Zn     6.345698233288    0.403206740977   -0.479492235513
              57 H      3.956439127752   -4.315586617957   -0.709608341659
              58 H      1.948103701716   -2.544979089881   -0.489873733315
              59 H      7.433145293559   -4.634821762320   -2.718485796443
              60 H      7.589710673671   -7.111391000436   -2.737092992688
              61 H      6.888656632339   -8.423572563281   -0.737034981531
              62 H      6.027600474453   -7.236198225054    1.278720429903
              63 H      5.870668546748   -4.759526369852    1.291541078213
              64 H     11.547083749328    1.737229470775    0.670402812817
              65 H     14.007725418632    1.895366694949    0.391186426732
              66 H     15.096053755389    0.970915168374   -1.652065906879
              67 H     13.700604068839   -0.110434273548   -3.412000700709
              68 H     11.240489900322   -0.266822585371   -3.127890741159
              69 H     10.642044456945    3.348716086090   -1.419759579449
              70 H      8.633695144110    5.120213468653   -1.207863246414
              71 H      4.799378914730    5.419848527746   -2.442973134521
              72 H      4.636730371097    7.897130418713   -2.449230707912
              73 H      5.748322985529    9.226243189619   -0.657297723262
              74 H      7.023649157826    8.057320969231    1.137001714708
              75 H      7.186237463419    5.580282371713    1.136616469560
              76 H      1.661265457124    2.755527592069    0.085588678448
              77 C      6.532050106699    0.434956169984    1.896700508803
              78 O      6.613478094831    0.453772545632    3.017647088990
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    79 
    Geometry Index:     19 
    Coordinates:
               0 C     -1.359514644223   -0.136577360387    0.192748367721
               1 C     -0.827716473112    0.494241326204   -0.932184358896
               2 C      0.552991882802    0.600297949533   -1.089227171718
               3 C      1.424601679092    0.073923371860   -0.125034278580
               4 C      0.879144384909   -0.558654558278    1.001417728872
               5 C     -0.501584841149   -0.661059637430    1.159822600890
               6 C      2.899067808321    0.175545559768   -0.295980090673
               7 C      3.468293599240    1.463512772753   -0.326487274534
               8 C      2.726915126738    2.685886164037   -0.122679272188
               9 C      3.620128896520    3.710661116764   -0.225030145870
              10 C      4.909425600624    3.116366014362   -0.489738453466
              11 C      6.101384691923    3.848191436223   -0.653537769379
              12 C      7.378885830206    3.281774857020   -0.824492354030
              13 N      7.678460755553    1.949889684961   -0.786677787793
              14 C      9.022683823950    1.831749212705   -0.997535420818
              15 C      9.751816782704    0.628045497731   -1.039789767400
              16 C      9.189705993945   -0.659700002605   -0.945572263413
              17 C      9.956967203915   -1.883058969451   -0.920159947085
              18 C      9.062983878550   -2.907716540025   -0.825735562236
              19 C      7.747524715299   -2.312943150165   -0.793122490377
              20 N      7.857944825190   -0.952142797328   -0.856084158802
              21 C      6.547929534970   -3.044077689666   -0.700392463227
              22 C      5.263238685129   -2.476590039865   -0.601330016866
              23 C      4.034352988499   -3.235536746521   -0.611379435018
              24 C      3.015398706319   -2.336985837630   -0.498943586515
              25 C      3.620089169206   -1.027491898165   -0.419562572248
              26 N      4.977996872209   -1.144635545637   -0.502804006608
              27 C      6.642637216084   -4.529402260260   -0.712469917177
              28 C      7.131136155286   -5.206582026491   -1.838920883383
              29 C      7.217562121126   -6.597612331552   -1.848850031113
              30 C      6.820887871559   -7.333145687698   -0.731708504422
              31 C      6.334367724531   -6.669397002774    0.394786498128
              32 C      6.243590312492   -5.278662319844    0.403624394687
              33 C     11.227354880903    0.723737000923   -1.208957120878
              34 C     12.021338972342    1.337106952409   -0.229532004304
              35 C     13.403441920885    1.423193041567   -0.387345601394
              36 C     14.012979290942    0.901243924854   -1.528396177590
              37 C     13.232150176072    0.291654395323   -2.510678679193
              38 C     11.850491657777    0.201944135822   -2.351697716544
              39 C      9.597276346404    3.141065866178   -1.202405844851
              40 C      8.578117727292    4.040122673244   -1.094807820432
              41 C      6.002908544434    5.333142306274   -0.652843391971
              42 C      5.283180590595    6.000669190663   -1.654281817371
              43 C      5.193977883185    7.391471547608   -1.657123163192
              44 C      5.819478459826    8.135747915764   -0.656558435471
              45 C      6.536558479665    7.481640329512    0.345583270616
              46 C      6.630267213545    6.091008559385    0.346209184739
              47 N      4.786243516503    1.756523389840   -0.538612690386
              48 H     -2.442130296945   -0.219527696204    0.315801880859
              49 H     -1.492344047742    0.903377670137   -1.697095777923
              50 H      0.966254280226    1.087148129439   -1.975896451853
              51 H      1.548145793309   -0.966684994272    1.763115855494
              52 H     -0.909245877776   -1.152393672512    2.046741331838
              53 H      3.422329242331    4.774271527005   -0.112526316665
              54 H     11.041733979479   -1.953436500528   -0.954058615080
              55 H      9.280776559133   -3.971818684587   -0.768691027902
              56 Zn     6.346064454278    0.403060758745   -0.479983294291
              57 H      3.956389829141   -4.315852144010   -0.711698034062
              58 H      1.947841274703   -2.544961139921   -0.491550236570
              59 H      7.436834544742   -4.633646640644   -2.717748532091
              60 H      7.594349757171   -7.110137277003   -2.737399798309
              61 H      6.890395764188   -8.423620245848   -0.739193603300
              62 H      6.025519091828   -7.237611806286    1.275688401114
              63 H      5.867825298376   -4.760991899123    1.289616508593
              64 H     11.547730701587    1.740388569715    0.668881634955
              65 H     14.008333382209    1.897857622968    0.389186295140
              66 H     15.096507569103    0.969420549548   -1.652313935440
              67 H     13.700838037661   -0.115016305059   -3.410211799113
              68 H     11.240741147292   -0.270502473742   -3.125736852494
              69 H     10.642353163910    3.348589807797   -1.421453993098
              70 H      8.633747883522    5.120323030227   -1.209367719686
              71 H      4.797848122385    5.419390351402   -2.442141946226
              72 H      4.634797719952    7.896638077095   -2.448527141412
              73 H      5.747939030876    9.226136299763   -0.657823916813
              74 H      7.025266193155    8.057621039304    1.135279330479
              75 H      7.188232564566    5.580576355515    1.135014319143
              76 H      1.662210791490    2.754977536171    0.088605009452
              77 C      6.522278243003    0.439379494149    1.892878211582
              78 O      6.597452264069    0.459972869245    3.014222615436
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    79 
    Geometry Index:     20 
    Coordinates:
               0 C     -1.358792891752   -0.136578979617    0.196044298077
               1 C     -0.827876737162    0.495083168708   -0.928847277091
               2 C      0.552694315640    0.601102320548   -1.086977683901
               3 C      1.425110796913    0.073873775430   -0.123965566904
               4 C      0.880522939901   -0.559556091066    1.002420945871
               5 C     -0.500078852766   -0.661936563713    1.161944227649
               6 C      2.899465492514    0.175477981250   -0.296073606728
               7 C      3.468687976923    1.463377161703   -0.326759147523
               8 C      2.727596975787    2.685800833274   -0.121645902711
               9 C      3.620737233214    3.710497870899   -0.224409188832
              10 C      4.909856366683    3.116218236466   -0.490464038990
              11 C      6.101772422625    3.848003395109   -0.654361376316
              12 C      7.379300475769    3.281770235409   -0.825306484994
              13 N      7.679083629476    1.950005676967   -0.786874043318
              14 C      9.023207567294    1.831707641572   -0.997780537415
              15 C      9.752197980210    0.627942601939   -1.039353208993
              16 C      9.190026747978   -0.659706851209   -0.944847976671
              17 C      9.957213171921   -1.883168962234   -0.918402233469
              18 C      9.063186611582   -2.907725541587   -0.824384077388
              19 C      7.747607202297   -2.312977963475   -0.793148483678
              20 N      7.858204493263   -0.952192203577   -0.856305678856
              21 C      6.547983960259   -3.044106584052   -0.701404021958
              22 C      5.263232198074   -2.476809894406   -0.602775314104
              23 C      4.034178488214   -3.235687575428   -0.613053040960
              24 C      3.015368476078   -2.337158154323   -0.499922779355
              25 C      3.620185444735   -1.027617817876   -0.420295770560
              26 N      4.977966797892   -1.144978663009   -0.503824458678
              27 C      6.642794980793   -4.529447069558   -0.713653709909
              28 C      7.132407269911   -5.206329409603   -1.839828892716
              29 C      7.219051218487   -6.597326063261   -1.850053903850
              30 C      6.821455839931   -7.333212284923   -0.733456205606
              31 C      6.333781429697   -6.669802971979    0.392731745896
              32 C      6.242810020803   -5.279082472553    0.401836137102
              33 C     11.227805083827    0.723530580050   -1.208121801499
              34 C     12.021550052922    1.338120714705   -0.229280390873
              35 C     13.403688048763    1.424074752211   -0.386825862836
              36 C     14.013584193284    0.900742643492   -1.527045897973
              37 C     13.233021742922    0.289923808727   -2.508795652202
              38 C     11.851341480334    0.200385896535   -2.350063023079
              39 C      9.597714919886    3.141061123659   -1.203398767629
              40 C      8.578529649814    4.040050905656   -1.096381206919
              41 C      6.003224030883    5.332978986865   -0.653623151506
              42 C      5.282750464523    6.000419913291   -1.654607272168
              43 C      5.193414976966    7.391199289145   -1.657497260718
              44 C      5.819486237199    8.135613911258   -0.657376748458
              45 C      6.537234303017    7.481615072247    0.344356071238
              46 C      6.631074612291    6.090995630614    0.344995148973
              47 N      4.786382906628    1.756455132844   -0.540230544142
              48 H     -2.441308554977   -0.219509406243    0.319976143301
              49 H     -1.493115465520    0.904910135388   -1.692856190390
              50 H      0.965275673279    1.088630658076   -1.973595677461
              51 H      1.550136202700   -0.968277759301    1.763216647723
              52 H     -0.907022401828   -1.153947432137    2.048817128637
              53 H      3.423433828003    4.774133796129   -0.111225977561
              54 H     11.042026061188   -1.953300553866   -0.951335720086
              55 H      9.280621790816   -3.971868872437   -0.766740189484
              56 Zn     6.346514180063    0.402893003505   -0.480539230569
              57 H      3.956386603217   -4.315977377909   -0.713823100661
              58 H      1.947736208519   -2.544782954704   -0.492302024111
              59 H      7.438808104846   -4.633107913242   -2.718227823391
              60 H      7.596737522312   -7.109567363007   -2.738385396022
              61 H      6.891135537138   -8.423673999497   -0.741132518407
              62 H      6.024191468732   -7.238281973834    1.273203189137
              63 H      5.866185607743   -4.761691562072    1.287630408949
              64 H     11.547712603384    1.742449724817    0.668544442146
              65 H     14.008343470710    1.899719233845    0.389291155039
              66 H     15.097145333892    0.968802684107   -1.650734693227
              67 H     13.701950924649   -0.117827070357   -3.407714133503
              68 H     11.241798849709   -0.272964569549   -3.123715178498
              69 H     10.642801813590    3.348274732728   -1.422700425110
              70 H      8.633801596856    5.120195306530   -1.211650414386
              71 H      4.796961621482    5.419030693585   -2.442109109394
              72 H      4.633680694281    7.896261428756   -2.448576197356
              73 H      5.747842551773    9.225994201482   -0.658646049370
              74 H      7.026360837373    8.057690470632    1.133723547512
              75 H      7.189552941355    5.580655017906    1.133500211511
              76 H      1.663089979550    2.754570238766    0.090756785669
              77 C      6.511677099267    0.443515859870    1.889909687939
              78 O      6.579875569457    0.465736478912    3.011668318091
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    79 
    Geometry Index:     21 
    Coordinates:
               0 C     -1.357630801185   -0.136765192010    0.201651451934
               1 C     -0.828323341704    0.494894375947   -0.924014180395
               2 C      0.552010278391    0.600933105814   -1.084104202770
               3 C      1.425820538591    0.073710599383   -0.122371444536
               4 C      0.882855901698   -0.559711375311    1.004791084865
               5 C     -0.497513800183   -0.662098018875    1.166320651297
               6 C      2.900016530342    0.175418375126   -0.296421745942
               7 C      3.469076473860    1.463236717935   -0.327475705910
               8 C      2.728335669798    2.685755849980   -0.120785397899
               9 C      3.621380081602    3.710324501364   -0.224055992683
              10 C      4.910246016989    3.116054466906   -0.492042130483
              11 C      6.102113149187    3.847642776990   -0.656150343940
              12 C      7.379587630770    3.281506729448   -0.826923533071
              13 N      7.679594770726    1.949860557575   -0.787627626254
              14 C      9.023684017056    1.831375841042   -0.998217747745
              15 C      9.752590799069    0.627635457818   -1.038767861026
              16 C      9.190457768850   -0.659868591881   -0.944126227683
              17 C      9.957525217440   -1.883508910788   -0.916948155154
              18 C      9.063427743894   -2.907923727534   -0.823794931894
              19 C      7.747726588386   -2.313132220552   -0.793703792413
              20 N      7.858556815536   -0.952361359403   -0.856763865390
              21 C      6.548084449368   -3.044125571248   -0.703268695057
              22 C      5.263327395880   -2.476999368825   -0.605271790768
              23 C      4.034043990219   -3.235801152471   -0.615256315072
              24 C      3.015460751219   -2.337300396240   -0.501361167536
              25 C      3.620424762449   -1.027649117835   -0.421645057362
              26 N      4.978034234643   -1.145252269454   -0.506268367002
              27 C      6.642937407194   -4.529542047968   -0.715752731921
              28 C      7.132981324693   -5.206166857737   -1.841894802832
              29 C      7.219865994518   -6.597132301210   -1.852378827844
              30 C      6.822100802987   -7.333303603800   -0.736008210785
              31 C      6.334053411306   -6.670157386947    0.390166723437
              32 C      6.242860143251   -5.279445560644    0.399489217128
              33 C     11.228353587298    0.723317643457   -1.206661646816
              34 C     12.021392992237    1.338846959708   -0.227872764670
              35 C     13.403613339451    1.424974222672   -0.384638378681
              36 C     14.014345686624    0.900840556700   -1.524037429484
              37 C     13.234487157090    0.289045299880   -2.505764860563
              38 C     11.852744353825    0.199379004938   -2.347786034269
              39 C      9.598139543094    3.140795922232   -1.204594468553
              40 C      8.578989710120    4.039704998822   -1.098256895619
              41 C      6.003736586167    5.332697564779   -0.655272625937
              42 C      5.282799137572    6.000274516153   -1.655835710513
              43 C      5.193658203740    7.391052423715   -1.658689125871
              44 C      5.820381425251    8.135390544633   -0.658897699028
              45 C      6.538567466985    7.481261849438    0.342434349815
              46 C      6.632211451247    6.090626421087    0.342994211887
              47 N      4.786432338754    1.756390360092   -0.542714676431
              48 H     -2.439964589641   -0.219699765462    0.327150988657
              49 H     -1.494665456600    0.904710498602   -1.687065467672
              50 H      0.963359649195    1.088510533631   -1.971271262279
              51 H      1.553569135230   -0.968404353053    1.764635191891
              52 H     -0.903159686671   -1.154100101482    2.053793017054
              53 H      3.424713811132    4.773997360804   -0.110059488672
              54 H     11.042388027997   -1.953358208372   -0.949022032944
              55 H      9.280338896332   -3.972176644864   -0.766077249707
              56 Zn     6.347068769730    0.402581295106   -0.481286511016
              57 H      3.956454823721   -4.316085456459   -0.716275943305
              58 H      1.947742265677   -2.544476738965   -0.493195240619
              59 H      7.439584394872   -4.632692751120   -2.720065670796
              60 H      7.597898206970   -7.109142580410   -2.740696036446
              61 H      6.891976245116   -8.423750641638   -0.743838853047
              62 H      6.024353116077   -7.238824353768    1.270478342557
              63 H      5.865965485377   -4.762281218571    1.285304808241
              64 H     11.546950338030    1.743832770941    0.669342119311
              65 H     14.007670300546    1.901402018473    0.391465055544
              66 H     15.097966956990    0.969043735031   -1.647108534510
              67 H     13.704032824279   -0.119349954764   -3.404069107396
              68 H     11.243747311510   -0.274703558225   -3.121424455644
              69 H     10.643304169981    3.347601850851   -1.423937657134
              70 H      8.633881608889    5.119803844727   -1.214174981182
              71 H      4.796484865373    5.418935657188   -2.443056013201
              72 H      4.633566935174    7.896195078958   -2.449463862140
              73 H      5.748920500509    9.225781630217   -0.660118691017
              74 H      7.028200965061    8.057251620211    1.131550078236
              75 H      7.191059342971    5.580212768518    1.131194412471
              76 H      1.664076387612    2.754121692314    0.093003187323
              77 C      6.495754853351    0.448731472897    1.887838942313
              78 O      6.553274848911    0.472941885783    3.010160392571
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    79 
    Geometry Index:     22 
    Coordinates:
               0 C     -1.355879397263   -0.137094789703    0.208868690340
               1 C     -0.828730233365    0.494141158083   -0.918051521122
               2 C      0.551299076986    0.600247640253   -1.080746661984
               3 C      1.426889898423    0.073510634627   -0.120433522675
               4 C      0.886143149016   -0.559495982313    1.008009598047
               5 C     -0.493916468547   -0.661942867076    1.172167051763
               6 C      2.900865056823    0.175443521039   -0.296979316556
               7 C      3.469618810304    1.463218517392   -0.328517334275
               8 C      2.729143975370    2.685811995160   -0.120529026722
               9 C      3.622045028260    3.710282611935   -0.224623833857
              10 C      4.910707122367    3.115962153797   -0.494105573694
              11 C      6.102573975332    3.847238707597   -0.658389529174
              12 C      7.379925124203    3.280984281722   -0.828889892940
              13 N      7.680027461387    1.949362974261   -0.788831576738
              14 C      9.024214753369    1.830735830207   -0.998626699935
              15 C      9.753198628645    0.627109108088   -1.038040186907
              16 C      9.191179104078   -0.660264176165   -0.943536769450
              17 C      9.958070014521   -1.884120176668   -0.916345970666
              18 C      9.063832450504   -2.908390185630   -0.824444088934
              19 C      7.748090287030   -2.313441508348   -0.794899651652
              20 N      7.859200264074   -0.952660184605   -0.857115488602
              21 C      6.548376550014   -3.044170435293   -0.705940277299
              22 C      5.263720774162   -2.477047410553   -0.608470498566
              23 C      4.034237343012   -3.235775222057   -0.617164207514
              24 C      3.015942291841   -2.337284192648   -0.502120026450
              25 C      3.621061217443   -1.027488006201   -0.423388159170
              26 N      4.978508135145   -1.145282814429   -0.509818772590
              27 C      6.643076866940   -4.529708158940   -0.718668784795
              28 C      7.132297671553   -5.206242487567   -1.845180844303
              29 C      7.219153103399   -6.597209184244   -1.855825221930
              30 C      6.822173144365   -7.333447211323   -0.739203720494
              31 C      6.334975354926   -6.670346087367    0.387363785271
              32 C      6.243829690999   -5.279617618616    0.396822885785
              33 C     11.229165311532    0.723095510636   -1.204729994270
              34 C     12.021140846492    1.338656234118   -0.225138929140
              35 C     13.403481209852    1.425265244597   -0.380692379731
              36 C     14.015369423684    0.901568152967   -1.519669283234
              37 C     13.236540219306    0.289691911887   -2.502181470829
              38 C     11.854694339258    0.199560507273   -2.345395661302
              39 C      9.598701301596    3.140185308900   -1.205520502003
              40 C      8.579553078012    4.039024950076   -1.100309413338
              41 C      6.004442006679    5.332380963549   -0.657605313269
              42 C      5.283191503390    5.999973411664   -1.657907387178
              43 C      5.194250297850    7.390759566898   -1.660841783322
              44 C      5.821430974005    8.135085932639   -0.661312687533
              45 C      6.539808027222    7.480911484957    0.339852593060
              46 C      6.633258235580    6.090255647570    0.340464401349
              47 N      4.786617992051    1.756412636572   -0.545595055394
              48 H     -2.437970220437   -0.220062218179    0.336422218414
              49 H     -1.496540425041    0.903599272373   -1.680009116011
              50 H      0.961017131918    1.087619656421   -1.968786524777
              51 H      1.558324487235   -0.967848668013    1.766740488459
              52 H     -0.897844418948   -1.153624988592    2.060600388187
              53 H      3.425902432853    4.774021171790   -0.110225016799
              54 H     11.042964879113   -1.953793079693   -0.947926861362
              55 H      9.280169539020   -3.972805315807   -0.767420895114
              56 Zn     6.347862019213    0.402165506547   -0.482232373087
              57 H      3.956765586820   -4.316105522926   -0.717855347783
              58 H      1.948150848291   -2.544061638082   -0.492518435278
              59 H      7.438417088350   -4.632669365934   -2.723464071367
              60 H      7.596574585413   -7.109171641937   -2.744429349032
              61 H      6.892013147003   -8.423895109198   -0.747139279097
              62 H      6.025894785558   -7.239025245071    1.267886080107
              63 H      5.867537534051   -4.762507151155    1.282929357277
              64 H     11.545819274283    1.743382845719    0.671731157030
              65 H     14.006687096788    1.901759778233    0.396032314078
              66 H     15.099070327662    0.970179725843   -1.641802548832
              67 H     13.706980259047   -0.118383915151   -3.400163496847
              68 H     11.246490763425   -0.274581526049   -3.119625163475
              69 H     10.644012393072    3.346594577972   -1.424554946420
              70 H      8.634156118722    5.119059010306   -1.216962755878
              71 H      4.796460586638    5.418620477490   -2.444865525830
              72 H      4.633947804572    7.895924474917   -2.451452504469
              73 H      5.750149856011    9.225488078855   -0.662587406776
              74 H      7.029747608557    8.056863148245    1.128806197489
              75 H      7.192269565511    5.579851537917    1.128554285853
              76 H      1.665093794676    2.753815021723    0.094464206590
              77 C      6.475492361440    0.454412993399    1.888152611913
              78 O      6.518969197357    0.480642209320    3.011074326762
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    79 
    Geometry Index:     23 
    Coordinates:
               0 C     -1.354082692738   -0.137362995180    0.215683311041
               1 C     -0.828929569145    0.492435891286   -0.912958743125
               2 C      0.550830218211    0.598597775294   -1.078072380766
               3 C      1.427999088723    0.073303273141   -0.118484902579
               4 C      0.889319862006   -0.558290773035    1.011730130396
               5 C     -0.490453754508   -0.660750650200    1.178300102008
               6 C      2.901747087957    0.175489953797   -0.297307931442
               7 C      3.470133853728    1.463347780113   -0.329394238249
               8 C      2.729766396523    2.685931870867   -0.120712204058
               9 C      3.622570104313    3.710393770790   -0.225546143781
              10 C      4.911024403117    3.116000698092   -0.496077503542
              11 C      6.103001853215    3.846946975292   -0.660559503353
              12 C      7.380208387703    3.280293351935   -0.830542817119
              13 N      7.680217282829    1.948575916818   -0.789835911516
              14 C      9.024628039288    1.829941602539   -0.998582153296
              15 C      9.753902103303    0.626496023360   -1.037167862293
              16 C      9.192046613970   -0.660844665602   -0.943098996341
              17 C      9.958756192766   -1.884863718169   -0.917305582811
              18 C      9.064347552162   -2.909056227405   -0.826478066803
              19 C      7.748706068144   -2.313871253765   -0.796282515533
              20 N      7.860025598862   -0.953048793101   -0.856894684847
              21 C      6.548871197252   -3.044328695919   -0.708469051430
              22 C      5.264367689510   -2.476986120003   -0.611250828093
              23 C      4.034836504894   -3.235661191184   -0.618002665877
              24 C      3.016756068991   -2.337108533460   -0.502094431226
              25 C      3.621984438892   -1.027246275333   -0.424757739040
              26 N      4.979344736436   -1.145060676866   -0.513476668853
              27 C      6.643339005896   -4.529972619505   -0.721594583321
              28 C      7.130590940467   -5.206401661398   -1.848952696070
              29 C      7.217302716787   -6.597397034298   -1.859796579969
              30 C      6.822162195046   -7.333638862474   -0.742529721492
              31 C      6.337004282420   -6.670551821584    0.384931116808
              32 C      6.246004359536   -5.279800241382    0.394605186909
              33 C     11.230016501372    0.722907618710   -1.202835509999
              34 C     12.020970655280    1.337613756185   -0.221907263837
              35 C     13.403414307703    1.424875029882   -0.376321620859
              36 C     14.016313415550    0.902697678890   -1.515454707747
              37 C     13.238447924396    0.291636850289   -2.499233216104
              38 C     11.856499357798    0.200836441860   -2.343594522537
              39 C      9.599244671257    3.139312527348   -1.205549479895
              40 C      8.580081380535    4.038172658431   -1.101345296045
              41 C      6.005208992551    5.332136469182   -0.660076466588
              42 C      5.284118614238    5.999662868463   -1.660501297753
              43 C      5.195480536319    7.390476941731   -1.663669134538
              44 C      5.822784155947    8.134825900089   -0.664237439273
              45 C      6.540970003558    7.480676562553    0.337083381772
              46 C      6.634140603981    6.089993653940    0.337930194863
              47 N      4.786867821237    1.756537510661   -0.547784145875
              48 H     -2.435950197296   -0.220332641414    0.345121551345
              49 H     -1.498085317537    0.900753986938   -1.674346058996
              50 H      0.959055767103    1.084953455504   -1.967354837735
              51 H      1.562839537318   -0.965508395826    1.769878294280
              52 H     -0.892827452116   -1.151299053191    2.068065006559
              53 H      3.426664585973    4.774165407462   -0.110999834159
              54 H     11.043644187088   -1.954569995457   -0.949296819847
              55 H      9.280289925527   -3.973639171317   -0.770989394256
              56 Zn     6.348713399289    0.401699172580   -0.483082677297
              57 H      3.957319786997   -4.316067801773   -0.717851226938
              58 H      1.948947843191   -2.543707087953   -0.490821218029
              59 H      7.435428327431   -4.632774219300   -2.727650493220
              60 H      7.593196539285   -7.109361644548   -2.749046995452
              61 H      6.891879328470   -8.424093665777   -0.750641275800
              62 H      6.029395511128   -7.239213902341    1.265980329020
              63 H      5.871221935939   -4.762704516606    1.281357805565
              64 H     11.544831535765    1.741280018610    0.675007156743
              65 H     14.005851216630    1.900729449700    0.401391620242
              66 H     15.100077013254    0.971860113921   -1.636722931358
              67 H     13.709715425427   -0.115270756766   -3.397312240845
              68 H     11.249030302997   -0.272705390174   -3.118768071182
              69 H     10.644744980127    3.345497874622   -1.423900195559
              70 H      8.634672231080    5.118165448099   -1.218378747391
              71 H      4.797258146907    5.418269757909   -2.447349298733
              72 H      4.635312915590    7.895632211565   -2.454381028019
              73 H      5.751758121938    9.225245019035   -0.665716763060
              74 H      7.030986255900    8.056636617679    1.125983178181
              75 H      7.193020521331    5.579656287635    1.126151283893
              76 H      1.665872093394    2.753768949898    0.095122194252
              77 C      6.453359309147    0.459341016130    1.891374862468
              78 O      6.480969454450    0.487030913486    3.014784609408
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    79 
    Geometry Index:     24 
    Coordinates:
               0 C     -1.352934578244   -0.137334216972    0.218805364812
               1 C     -0.828611508724    0.491260436113   -0.910872138739
               2 C      0.551051038474    0.597397017778   -1.077017096858
               3 C      1.428811212549    0.073258670116   -0.117376935276
               4 C      0.891007358779   -0.557168142798    1.013906228845
               5 C     -0.488651955088   -0.659579217847    1.181463959238
               6 C      2.902409296373    0.175578172962   -0.297181551195
               7 C      3.470556036618    1.463620630061   -0.329652788397
               8 C      2.730040639003    2.686103095139   -0.121392894399
               9 C      3.622801922605    3.710683233956   -0.226774747818
              10 C      4.911226954037    3.116194485350   -0.496864440136
              11 C      6.103414779577    3.846960240034   -0.661330208410
              12 C      7.380550156417    3.279811072589   -0.830811338378
              13 N      7.680295407733    1.947909329139   -0.790005662265
              14 C      9.024935937032    1.829392981505   -0.997994415210
              15 C      9.754567101222    0.626073097763   -1.036591473737
              16 C      9.192817717051   -0.661385726070   -0.943036566369
              17 C      9.959412832420   -1.885430269808   -0.919086557506
              18 C      9.064839717888   -2.909673666234   -0.829083447508
              19 C      7.749421541532   -2.314270086138   -0.797110850303
              20 N      7.860826740843   -0.953392624143   -0.855984396269
              21 C      6.549429750578   -3.044579333147   -0.709559189411
              22 C      5.265055628683   -2.476863118222   -0.612102641112
              23 C      4.035652832215   -3.235499878827   -0.617185064272
              24 C      3.017631932862   -2.336832016162   -0.500662152481
              25 C      3.622894390526   -1.027027699995   -0.424955343952
              26 N      4.980286370380   -1.144721256754   -0.515209021123
              27 C      6.643655263135   -4.530243723094   -0.723049539433
              28 C      7.128938217531   -5.206584311978   -1.851258894617
              29 C      7.215385591130   -6.597624761373   -1.862296051191
              30 C      6.821934585847   -7.333842943718   -0.744441644006
              31 C      6.338753459777   -6.670768477994    0.383884059270
              32 C      6.248017847199   -5.279996443423    0.393807489805
              33 C     11.230688074363    0.722795390638   -1.201978386223
              34 C     12.021288029332    1.335958101694   -0.219784100767
              35 C     13.403757529001    1.423675055730   -0.373776415009
              36 C     14.016914650724    0.903550440857   -1.513714424476
              37 C     13.239365901552    0.294070376131   -2.498695158606
              38 C     11.857372156806    0.202769080920   -2.343513427025
              39 C      9.599734160190    3.138598301495   -1.204508108990
              40 C      8.580491725609    4.037565269020   -1.100933255095
              41 C      6.005754932124    5.332105556849   -0.661381005018
              42 C      5.284916046398    5.999278891076   -1.662201410271
              43 C      5.196275747872    7.390109431402   -1.665785605852
              44 C      5.823297572735    8.134733727915   -0.666405670269
              45 C      6.541205133311    7.480908467230    0.335330730304
              46 C      6.634401153019    6.090226327269    0.336627983177
              47 N      4.787243511881    1.756763174993   -0.548161638912
              48 H     -2.434714524657   -0.220254151865    0.349021524993
              49 H     -1.498316881857    0.898679615833   -1.672258269239
              50 H      0.958672761651    1.082864267189   -1.967057062721
              51 H      1.565077778827   -0.963499542322    1.772034670719
              52 H     -0.890422344629   -1.149190077151    2.072017981879
              53 H      3.426614573138    4.774452724353   -0.112674432438
              54 H     11.044253063103   -1.955435561475   -0.951962137500
              55 H      9.280808312993   -3.974340468361   -0.775334534174
              56 Zn     6.349410426956    0.401399897653   -0.483467275970
              57 H      3.957867315134   -4.315974681317   -0.716065053233
              58 H      1.949878578600   -2.543612543309   -0.487944080500
              59 H      7.432520826242   -4.632952830203   -2.730384997969
              60 H      7.589752284332   -7.109614885588   -2.752176144068
              61 H      6.891431736699   -8.424311409723   -0.752761417412
              62 H      6.032476910588   -7.239434547994    1.265394873564
              63 H      5.874715844925   -4.762890310817    1.281173817403
              64 H     11.544878537704    1.738096258616    0.677669094272
              65 H     14.005979038591    1.898294059021    0.404856888502
              66 H     15.100688925889    0.973094206963   -1.634679746721
              67 H     13.710897798031   -0.111205555089   -3.397373197480
              68 H     11.250136571070   -0.269556021954   -3.119606964901
              69 H     10.645361714576    3.344887763572   -1.422135417923
              70 H      8.635390947718    5.117535130773   -1.217976363628
              71 H      4.798260571249    5.417661586537   -2.449005860267
              72 H      4.636317162327    7.895033971377   -2.456792683957
              73 H      5.752248387809    9.225152501950   -0.668237626451
              74 H      7.030980260459    8.057101161204    1.124210315480
              75 H      7.193045625183    5.580159093962    1.125183031246
              76 H      1.666150506905    2.754118861060    0.094407343428
              77 C      6.438304474840    0.461351211110    1.895653456057
              78 O      6.454283272725    0.489170134964    3.019304110445
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    79 
    Geometry Index:     25 
    Coordinates:
               0 C     -1.352570204090   -0.137155466139    0.218669054439
               1 C     -0.828060549120    0.490600300068   -0.911373004292
               2 C      0.551640450807    0.596664677157   -1.077333785541
               3 C      1.429205237101    0.073280151892   -0.117083789389
               4 C      0.891207844350   -0.556327575257    1.014570342616
               5 C     -0.488482980179   -0.658652923922    1.181903983611
               6 C      2.902752889956    0.175612275414   -0.296769718270
               7 C      3.470793238343    1.463857562375   -0.329518631403
               8 C      2.730021940633    2.686216107280   -0.122165206446
               9 C      3.622816684751    3.710946501003   -0.227523130108
              10 C      4.911280307534    3.116437248759   -0.496816535643
              11 C      6.103684108294    3.847191225464   -0.661058847552
              12 C      7.380846870932    3.279707501087   -0.830068590116
              13 N      7.680363250760    1.947660710413   -0.789470936465
              14 C      9.025143509594    1.829295777204   -0.997137443126
              15 C      9.755022676149    0.626016913688   -1.036297324601
              16 C      9.193326235783   -0.661612640621   -0.943168669636
              17 C      9.959896550621   -1.885592645498   -0.921191756338
              18 C      9.065289084981   -2.909932485678   -0.830822996038
              19 C      7.750039890251   -2.314469010875   -0.797333795083
              20 N      7.861413801079   -0.953547340970   -0.854988242940
              21 C      6.549937934254   -3.044793457248   -0.709409808341
              22 C      5.265600153302   -2.476789965522   -0.611528637566
              23 C      4.036399033172   -3.235440812217   -0.615623376128
              24 C      3.018285345785   -2.336647423875   -0.499289696109
              25 C      3.623516117670   -1.026969228682   -0.424316133689
              26 N      4.980983732021   -1.144502071932   -0.515191676694
              27 C      6.644049410793   -4.530407819492   -0.723024124150
              28 C      7.128268294762   -5.206740377583   -1.851689925151
              29 C      7.214554519155   -6.597809905147   -1.862787205918
              30 C      6.821973552517   -7.333980903404   -0.744621407872
              31 C      6.339813401387   -6.670894804714    0.384140362425
              32 C      6.249244250057   -5.280118910712    0.394180312817
              33 C     11.231035477490    0.722808368985   -1.202126576548
              34 C     12.021990244383    1.334772922811   -0.219440697225
              35 C     13.404411391342    1.422542799741   -0.373800511242
              36 C     14.017107286248    0.903696321819   -1.514574948222
              37 C     13.239203927623    0.295437715137   -2.500000828345
              38 C     11.857233591768    0.204049716124   -2.344484786968
              39 C      9.600072686482    3.138351581813   -1.203070805484
              40 C      8.580770009729    4.037446842129   -1.099427312078
              41 C      6.006025163352    5.332253631881   -0.661416151102
              42 C      5.285576639148    5.999173501765   -1.662697066311
              43 C      5.196824340903    7.390008140339   -1.666552893959
              44 C      5.823359873187    8.134849601925   -0.667054281050
              45 C      6.540941278795    7.481286688981    0.335090320922
              46 C      6.634263467219    6.090619400742    0.336693951660
              47 N      4.787559167082    1.756992459827   -0.547450723899
              48 H     -2.434376451380   -0.220005504545    0.348719445708
              49 H     -1.497628764713    0.897420763324   -1.673200064703
              50 H      0.959411224592    1.081441395117   -1.967675693802
              51 H      1.565148723766   -0.962041980638    1.773140598859
              52 H     -0.890451637234   -1.147598970391    2.072733395689
              53 H      3.426124851578    4.774654100810   -0.113775665086
              54 H     11.044674622167   -1.955960848610   -0.955243919615
              55 H      9.281624997727   -3.974568215084   -0.778072675935
              56 Zn     6.349843350864    0.401312698967   -0.483588315353
              57 H      3.958298444713   -4.315954798250   -0.713769706788
              58 H      1.950618561145   -2.543807178960   -0.486070429614
              59 H      7.431130101337   -4.633159858613   -2.731090193145
              60 H      7.588097904207   -7.109840583895   -2.752990538360
              61 H      6.891338062203   -8.424458373350   -0.753039493691
              62 H      6.034208300576   -7.239567520885    1.265879607156
              63 H      5.876742773971   -4.762972671649    1.281854990316
              64 H     11.545867067823    1.735927108654    0.678600838975
              65 H     14.006964600583    1.896202179588    0.405160047844
              66 H     15.100847583768    0.973273391990   -1.635840103100
              67 H     13.710424993819   -0.108825786846   -3.399297927966
              68 H     11.249719303096   -0.267342557738   -3.120922829938
              69 H     10.645733948686    3.344950920592   -1.420216308006
              70 H      8.636107718420    5.117431354296   -1.216086023817
              71 H      4.799335139371    5.417400926980   -2.449635946675
              72 H      4.637159713621    7.894745683359   -2.457887109659
              73 H      5.752193810892    9.225261576581   -0.669120177710
              74 H      7.030357879289    8.057677191052    1.124047738523
              75 H      7.192627953981    5.580743420473    1.125567082080
              76 H      1.666068889771    2.754579148453    0.093190061228
              77 C      6.430238064962    0.461037636779    1.898228020312
              78 O      6.438998138241    0.487966476105    3.021988944821
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    79 
    Geometry Index:     26 
    Coordinates:
               0 C     -1.352319741570   -0.136968369343    0.217945771358
               1 C     -0.827442139830    0.490298061746   -0.912192002574
               2 C      0.552311756216    0.596314089140   -1.077732738290
               3 C      1.429576689767    0.073394720638   -0.116909454944
               4 C      0.891183524246   -0.555752751939    1.014812350862
               5 C     -0.488561680257   -0.658037085867    1.181697493161
               6 C      2.903086437094    0.175716339530   -0.296316068880
               7 C      3.471052422686    1.464137892841   -0.329457403843
               8 C      2.730031060239    2.686407043561   -0.123102090216
               9 C      3.622826943374    3.711279858725   -0.228586051997
              10 C      4.911416106789    3.116737620941   -0.496677110020
              11 C      6.104052812316    3.847489283329   -0.660443630744
              12 C      7.381281763245    3.279761491473   -0.828881913850
              13 N      7.680589433925    1.947602002742   -0.788647812173
              14 C      9.025449768320    1.829326914970   -0.996163719414
              15 C      9.755452561907    0.626035722976   -1.036185879988
              16 C      9.193776715610   -0.661766545876   -0.943448405121
              17 C      9.960343464602   -1.885676629090   -0.922751592470
              18 C      9.065697988432   -2.910139258023   -0.832584654218
              19 C      7.750606300139   -2.314635031771   -0.797247764416
              20 N      7.861968086056   -0.953685186163   -0.853995316527
              21 C      6.550418216353   -3.044985333509   -0.708713246236
              22 C      5.266084306137   -2.476743109939   -0.610388109416
              23 C      4.037031059126   -3.235367389019   -0.614027940202
              24 C      3.018846310576   -2.336474547398   -0.497526416635
              25 C      3.624051330109   -1.026904987298   -0.423375303018
              26 N      4.981577942795   -1.144354993374   -0.514524077314
              27 C      6.644461986722   -4.530527156575   -0.722439199711
              28 C      7.128232094255   -5.206805109288   -1.851349983121
              29 C      7.214466714188   -6.597886131514   -1.862544285182
              30 C      6.822267313016   -7.334103354368   -0.744294523801
              31 C      6.340537353159   -6.671085257819    0.384694992893
              32 C      6.250031368674   -5.280317991332    0.394872837297
              33 C     11.231342471416    0.722818881359   -1.202633673990
              34 C     12.022930145143    1.333510527485   -0.219636873932
              35 C     13.405273428029    1.421229383630   -0.374637118051
              36 C     14.017252396902    0.903645819880   -1.516374652193
              37 C     13.238731819747    0.296735736339   -2.502121337137
              38 C     11.856818303350    0.205379222082   -2.345987670560
              39 C      9.600554568029    3.138284450398   -1.201256440296
              40 C      8.581185211490    4.037494783901   -1.097581512968
              41 C      6.006343775748    5.332467311871   -0.661073725385
              42 C      5.286279420312    5.999123503799   -1.662831975039
              43 C      5.197344190708    7.389950676219   -1.666973887674
              44 C      5.823330658368    8.135053718401   -0.667343838635
              45 C      6.540573108247    7.481779129429    0.335234303647
              46 C      6.634071445731    6.091134123992    0.337153633310
              47 N      4.787926408370    1.757275930276   -0.546647290111
              48 H     -2.434169690711   -0.219784522099    0.347657136170
              49 H     -1.496751522324    0.896765092653   -1.674435572525
              50 H      0.960352024136    1.080644860019   -1.968189662110
              51 H      1.564887203450   -0.961111321383    1.773784531910
              52 H     -0.890860443411   -1.146610670332    2.072581722005
              53 H      3.425522533282    4.774924198059   -0.115353558873
              54 H     11.045060214439   -1.956462619539   -0.957621457507
              55 H      9.282511370797   -3.974721488843   -0.780817465054
              56 Zn     6.350301627492    0.401299930766   -0.483579182411
              57 H      3.958534431757   -4.315885868935   -0.711735422634
              58 H      1.951276301850   -2.544083825055   -0.483869949968
              59 H      7.430726474726   -4.633221061503   -2.730867711637
              60 H      7.587659035097   -7.109878990359   -2.752917306663
              61 H      6.891597313958   -8.424582984788   -0.752820060758
              62 H      6.035230826152   -7.239839434715    1.266484635411
              63 H      5.877913240757   -4.763189546972    1.282716044944
              64 H     11.547296865642    1.733664021980    0.679108357729
              65 H     14.008362572198    1.893851694799    0.404538308471
              66 H     15.100939977812    0.973170520046   -1.638149868576
              67 H     13.709416412537   -0.106496413205   -3.402162174116
              68 H     11.248831057378   -0.264942628080   -3.122700261244
              69 H     10.646235832098    3.345268829885   -1.417913381682
              70 H      8.637029588585    5.117495477010   -1.213805133263
              71 H      4.800504854233    5.417171215562   -2.449921987515
              72 H      4.637971782340    7.894465956402   -2.458656673793
              73 H      5.751993174874    9.225454572120   -0.669643205783
              74 H      7.029578445987    8.058399099281    1.124278926941
              75 H      7.192139050364    5.581452941519    1.126362355255
              76 H      1.666007377619    2.755225617541    0.091732866647
              77 C      6.422404116261    0.459718508768    1.899203085109
              78 O      6.423235330617    0.484982817234    3.023041373283
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    79 
    Geometry Index:     27 
    Coordinates:
               0 C     -1.351860759935   -0.136826719084    0.216959634775
               1 C     -0.826508933094    0.489642431969   -0.913404512675
               2 C      0.553301610186    0.595624563052   -1.078393454269
               3 C      1.430217690789    0.073503404124   -0.116751274789
               4 C      0.891307145955   -0.554842349433    1.015158862806
               5 C     -0.488503664662   -0.657118330730    1.181474271154
               6 C      2.903697555684    0.175867859034   -0.295785537025
               7 C      3.471459527582    1.464494735169   -0.329702429205
               8 C      2.730005831539    2.686694928378   -0.125051951109
               9 C      3.622805607517    3.711729052858   -0.230339781662
              10 C      4.911643931231    3.117207110348   -0.496784859780
              11 C      6.104583812568    3.847942790487   -0.659533631287
              12 C      7.381942770322    3.280020726636   -0.826937994776
              13 N      7.681049154472    1.947757090811   -0.787371226595
              14 C      9.026011044255    1.829572738480   -0.994552133754
              15 C      9.756083792805    0.626271295379   -1.035914336669
              16 C      9.194499479340   -0.661733048985   -0.943876473546
              17 C      9.961083610298   -1.885584265881   -0.925511726702
              18 C      9.066522829282   -2.910166342958   -0.834458387990
              19 C      7.751516072830   -2.314726365473   -0.797287472442
              20 N      7.862860125829   -0.953744406597   -0.852863304989
              21 C      6.551261067494   -3.045096774323   -0.707862863844
              22 C      5.266929839924   -2.476645377453   -0.608869877745
              23 C      4.038052125041   -3.235311868153   -0.611509992561
              24 C      3.019750112029   -2.336304051436   -0.495365182187
              25 C      3.624883901627   -1.026812391940   -0.422028700497
              26 N      4.982450083524   -1.144187740162   -0.513547159230
              27 C      6.645190338750   -4.530560924317   -0.721442179751
              28 C      7.128293851022   -5.207040190255   -1.850558598114
              29 C      7.214405550408   -6.598129476609   -1.861638958860
              30 C      6.822679913230   -7.334199249622   -0.743139752965
              31 C      6.341506915947   -6.671028256118    0.385999579478
              32 C      6.251151845237   -5.280267277947    0.396094013823
              33 C     11.231801838781    0.722987667898   -1.203481735878
              34 C     12.024581658493    1.331835099329   -0.220284414807
              35 C     13.406786846595    1.419351897641   -0.376508539323
              36 C     14.017464098662    0.903415620788   -1.519694445435
              37 C     13.237780407948    0.298348660453   -2.505638357879
              38 C     11.855987396508    0.207178765137   -2.348286108556
              39 C      9.601329190980    3.138495236571   -1.198414058191
              40 C      8.581931878790    4.037817948382   -1.094402649209
              41 C      6.006834506251    5.332841576281   -0.660344233850
              42 C      5.287663317778    5.999317184788   -1.662902266197
              43 C      5.198549121613    7.390130627035   -1.667308839057
              44 C      5.823504769265    8.135452260272   -0.667207736057
              45 C      6.539910569284    7.482398719674    0.336114792401
              46 C      6.633559152748    6.091777915960    0.338325727697
              47 N      4.788467562394    1.757718466649   -0.545872768093
              48 H     -2.433762387332   -0.219625196691    0.346246543044
              49 H     -1.495484794994    0.895500727595   -1.676265336101
              50 H      0.961676871599    1.079254860967   -1.969074942864
              51 H      1.564721115890   -0.959558650335    1.774735686257
              52 H     -0.891208624222   -1.145068381741    2.072515698389
              53 H      3.424604507799    4.775272911148   -0.117789766586
              54 H     11.045711393690   -1.956914500826   -0.961945750675
              55 H      9.284115171530   -3.974623174409   -0.783561851411
              56 Zn     6.351101895535    0.401382654785   -0.483335823716
              57 H      3.959050671902   -4.315859322379   -0.708435326912
              58 H      1.952319000931   -2.544577936383   -0.481344867074
              59 H      7.430289174077   -4.633633048310   -2.730356602881
              60 H      7.587102641786   -7.110242314005   -2.752150903189
              61 H      6.891908814632   -8.424685889130   -0.751599777118
              62 H      6.036529280040   -7.239716240979    1.267945016718
              63 H      5.879526117568   -4.762972852831    1.284046981403
              64 H     11.549873655907    1.730689557608    0.679527940264
              65 H     14.010852192205    1.890523923474    0.402788891197
              66 H     15.101055149649    0.972760083977   -1.642433003747
              67 H     13.707456886087   -0.103600595215   -3.406779396239
              68 H     11.247113935933   -0.261726051023   -3.125161228299
              69 H     10.647023825761    3.346056372159   -1.414423961742
              70 H      8.638490792166    5.117866546488   -1.209786670867
              71 H      4.802753667716    5.417234942539   -2.450426417666
              72 H      4.639863490455    7.894459330273   -2.459595795777
              73 H      5.752009822880    9.225842186536   -0.669720618854
              74 H      7.028134548168    8.059211173603    1.125502595158
              75 H      7.190934498693    5.582220587666    1.128106171036
              76 H      1.665833268198    2.756154174253    0.088817681619
              77 C      6.409578939638    0.456504901181    1.898973984364
              78 O      6.396479380993    0.478110253901    3.022817877689
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    79 
    Geometry Index:     28 
    Coordinates:
               0 C     -1.350859758359   -0.136807694593    0.216832784088
               1 C     -0.825304686912    0.487896409676   -0.914432739568
               2 C      0.554506960110    0.593970581953   -1.079148402604
               3 C      1.431343787198    0.073782125036   -0.116310364983
               4 C      0.892184289785   -0.552818992915    1.016415520866
               5 C     -0.487646390361   -0.655230670187    1.182460867617
               6 C      2.904769441859    0.176318598070   -0.295280710447
               7 C      3.472110259649    1.465160321710   -0.330797445491
               8 C      2.730055572387    2.687376069785   -0.128742294056
               9 C      3.622771309264    3.712578999642   -0.234117667947
              10 C      4.912109291817    3.118053474552   -0.497755836455
              11 C      6.105497948230    3.848638041937   -0.658531531796
              12 C      7.383055571120    3.280508516131   -0.823950794902
              13 N      7.681881599550    1.948128354489   -0.785589119115
              14 C      9.026989285673    1.829956452496   -0.992058746125
              15 C      9.756977077448    0.626647929689   -1.035718183609
              16 C      9.195556850902   -0.661586272529   -0.945013232631
              17 C      9.962164610766   -1.885423142353   -0.929459516364
              18 C      9.067713062471   -2.910163489046   -0.838214864045
              19 C      7.752807674274   -2.314773085698   -0.797642061435
              20 N      7.864184197539   -0.953769750593   -0.851782607464
              21 C      6.552536767022   -3.045043955088   -0.706639775023
              22 C      5.268250676354   -2.476372212075   -0.606643367459
              23 C      4.039492235033   -3.235066320216   -0.607882226672
              24 C      3.021136271919   -2.335973131332   -0.491601960012
              25 C      3.626160779472   -1.026453399830   -0.420092982638
              26 N      4.983715596393   -1.143836377853   -0.512413037411
              27 C      6.646295501993   -4.530441282136   -0.719918195249
              28 C      7.128180325375   -5.207331029933   -1.849361893603
              29 C      7.214214377026   -6.598416426514   -1.860165573197
              30 C      6.823586890166   -7.334189963697   -0.741089917471
              31 C      6.343595084169   -6.670677168560    0.388353453018
              32 C      6.253362467963   -5.279928568530    0.398178222289
              33 C     11.232526438838    0.723322736691   -1.204734873817
              34 C     12.027090940056    1.328589001479   -0.220778405616
              35 C     13.409096501710    1.415919480364   -0.378749838585
              36 C     14.017841285422    0.903405990884   -1.524508948236
              37 C     13.236392085964    0.301932779579   -2.511251022212
              38 C     11.854793363522    0.210932718709   -2.352132200064
              39 C      9.602777556050    3.138981190778   -1.193375581907
              40 C      8.583387542555    4.038407086170   -1.089155605806
              41 C      6.007822603458    5.333491794308   -0.659545253524
              42 C      5.290587093964    5.999861828298   -1.663602753049
              43 C      5.201401988323    7.390659804153   -1.668382308705
              44 C      5.824435179809    8.136173940035   -0.667224307255
              45 C      6.538965552698    7.483275191551    0.337536800719
              46 C      6.632612096768    6.092670375999    0.340152760305
              47 N      4.789321327366    1.758526240140   -0.545477616815
              48 H     -2.432775217853   -0.219698018839    0.345935947746
              49 H     -1.494123417135    0.892282859828   -1.678213051298
              50 H      0.962987057667    1.076122693878   -1.970582649511
              51 H      1.565521758031   -0.956047398210    1.776860801344
              52 H     -0.890526551063   -1.141817727384    2.074167314569
              53 H      3.423240254052    4.776014602751   -0.122944387401
              54 H     11.046669486186   -1.957533557354   -0.967900246644
              55 H      9.286400971938   -3.974475182977   -0.789055812645
              56 Zn     6.352487780139    0.401642684235   -0.482766766022
              57 H      3.959730644513   -4.315642769445   -0.703771916652
              58 H      1.953910087249   -2.545208268219   -0.476633104221
              59 H      7.429192575101   -4.634246014978   -2.729704341742
              60 H      7.585968310002   -7.110762914892   -2.750937863361
              61 H      6.892760259247   -8.424680807264   -0.749330990967
              62 H      6.039464842588   -7.239173392219    1.270714375819
              63 H      5.882740933870   -4.762304976980    1.286362859615
              64 H     11.553765278843    1.724795076958    0.680936713172
              65 H     14.014615934126    1.884274775080    0.401116901585
              66 H     15.101283841218    0.972603633420   -1.648626884387
              67 H     13.704537499128   -0.097346799847   -3.414373292628
              68 H     11.244581337249   -0.255209666394   -3.129624591756
              69 H     10.648580508004    3.347371157190   -1.408037556920
              70 H      8.641043979189    5.118550667907   -1.203053379301
              71 H      4.807251980788    5.417682393034   -2.452023637367
              72 H      4.644206472382    7.894827406648   -2.461821278824
              73 H      5.752897779093    9.226558935576   -0.670036980379
              74 H      7.025706644910    8.060253009690    1.127719528671
              75 H      7.188471928866    5.583161438683    1.131038990932
              76 H      1.665655434329    2.757814181297    0.083639237873
              77 C      6.386551189923    0.448752086092    1.897031183530
              78 O      6.346834933619    0.461888792106    3.020392231631
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    79 
    Geometry Index:     29 
    Coordinates:
               0 C     -1.344878744077   -0.136596296778    0.228371832505
               1 C     -0.821820961502    0.481842567023   -0.907543789681
               2 C      0.557548583716    0.588171574161   -1.075239611080
               3 C      1.436702961853    0.074679498303   -0.110779864843
               4 C      0.899984506765   -0.545680986158    1.026420900882
               5 C     -0.479452382211   -0.648457375782    1.195478257478
               6 C      2.909606015883    0.177833810330   -0.293250269677
               7 C      3.475248790814    1.467233436419   -0.335650728912
               8 C      2.731678655623    2.689562527799   -0.140174796343
               9 C      3.623902053662    3.715175110245   -0.247239493170
              10 C      4.914397083310    3.120636543063   -0.504663540267
              11 C      6.109086090745    3.850596456669   -0.659159962442
              12 C      7.387320377282    3.281895660865   -0.817156019383
              13 N      7.685464966973    1.949235581983   -0.781430874699
              14 C      9.031201788965    1.830980090692   -0.984194582525
              15 C      9.760842769222    0.627731932170   -1.033789490908
              16 C      9.199803372708   -0.660989410064   -0.948154030447
              17 C      9.966250990985   -1.884980499355   -0.941486426305
              18 C      9.072033845228   -2.909998059068   -0.850085079962
              19 C      7.757322132214   -2.314721527767   -0.801406937984
              20 N      7.869077165640   -0.953605366523   -0.850237709948
              21 C      6.557018345240   -3.044585584026   -0.707309980767
              22 C      5.272982949710   -2.475452412032   -0.604263994382
              23 C      4.044442365612   -3.234238471414   -0.598592502631
              24 C      3.026255062978   -2.334895883232   -0.480561441978
              25 C      3.631135668959   -1.025158842468   -0.415536181485
              26 N      4.988341051686   -1.142717859646   -0.513391635278
              27 C      6.650203350376   -4.529913122591   -0.719691175299
              28 C      7.127277147905   -5.208146809157   -1.850474860253
              29 C      7.212914300646   -6.599230135217   -1.860427556922
              30 C      6.826493626202   -7.333987632904   -0.739212225382
              31 C      6.351113770326   -6.669288686011    0.391486999256
              32 C      6.261431646303   -5.278548081900    0.400453402227
              33 C     11.236178619527    0.724365945974   -1.205314947858
              34 C     12.034832742024    1.318320507873   -0.217877457397
              35 C     13.416438559481    1.405240656404   -0.379374647915
              36 C     14.020788141640    0.903673969968   -1.532293647025
              37 C     13.235253144164    0.313409359422   -2.522574512568
              38 C     11.854065968514    0.222764733262   -2.359846310141
              39 C      9.608510996935    3.140378598002   -1.177901118085
              40 C      8.589130021805    4.040018014228   -1.074460905022
              41 C      6.011657228098    5.335394685884   -0.661070694634
              42 C      5.300238834045    6.001205856613   -1.669722106148
              43 C      5.210771813836    7.391947004809   -1.675875260770
              44 C      5.827900366559    8.138237511564   -0.671622965748
              45 C      6.536654004052    7.486000383653    0.337653291853
              46 C      6.630371691896    6.095437529146    0.341719932333
              47 N      4.792480738724    1.761100535792   -0.549214445754
              48 H     -2.426478888579   -0.219714566080    0.359919009295
              49 H     -1.492268406220    0.881106532724   -1.672590424391
              50 H      0.963984075640    1.065292102700   -1.970314726857
              51 H      1.575186678637   -0.943722381588    1.787974014432
              52 H     -0.880381728326   -1.130180888239    2.090695350510
              53 H      3.421019965981    4.778352471894   -0.139730105074
              54 H     11.050417955617   -1.959146959486   -0.985349960232
              55 H      9.293421547622   -3.973974520728   -0.806164237322
              56 Zn     6.357940790060    0.402397784018   -0.484371200023
              57 H      3.962564340863   -4.314980922146   -0.690645099190
              58 H      1.959601119426   -2.546595717947   -0.460568352524
              59 H      7.424730073330   -4.636079000889   -2.732688162252
              60 H      7.580994606443   -7.112385066862   -2.752259386844
              61 H      6.895320316752   -8.424501295046   -0.746762786211
              62 H      6.050187740824   -7.237056611610    1.275413262247
              63 H      5.894523800028   -4.759843323654    1.289564414520
              64 H     11.564591015665    1.706148908287    0.689101680338
              65 H     14.025321293583    1.864761060327    0.403125974792
              66 H     15.103922873905    0.972587808984   -1.659194813309
              67 H     13.699897096543   -0.077420717632   -3.431183932765
              68 H     11.240772056144   -0.234848467259   -3.139997585121
              69 H     10.654906877016    3.350842836978   -1.387544106098
              70 H      8.649810511167    5.120408904849   -1.184239688110
              71 H      4.821651444184    5.418531984560   -2.460679642545
              72 H      4.658087617811    7.895468830005   -2.472874282505
              73 H      5.756214533441    9.228604895201   -0.675520800864
              74 H      7.018748602979    8.063608820579    1.130221665749
              75 H      7.181533004497    5.586269111155    1.136123660917
              76 H      1.666937267259    2.762495833545    0.069619372025
              77 C      6.284714657451    0.426412854218    1.885149361752
              78 O      6.138005939213    0.406594658918    2.999574691146
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    79 
    Geometry Index:     30 
    Coordinates:
               0 C     -1.349937863139   -0.137055666975    0.215539251470
               1 C     -0.823757694317    0.484691601735   -0.917097382946
               2 C      0.556103871644    0.591174350587   -1.080874379014
               3 C      1.432501559924    0.074459372228   -0.115754535121
               4 C      0.892722706394   -0.549151867022    1.018263695494
               5 C     -0.487190335012   -0.652058837476    1.183400867565
               6 C      2.906092513888    0.177289624602   -0.293870990380
               7 C      3.472766779981    1.466130282975   -0.331931128711
               8 C      2.729820491957    2.688630925246   -0.134384485747
               9 C      3.622347019838    3.713863285362   -0.239884953349
              10 C      4.912621611589    3.119330572586   -0.499207990334
              11 C      6.106261217846    3.849693459679   -0.657450360686
              12 C      7.384095030688    3.281725341311   -0.820346051325
              13 N      7.682713281452    1.949307263720   -0.784335496212
              14 C      9.027993220018    1.831033398831   -0.989572049586
              15 C      9.757491307765    0.627733999845   -1.036423206815
              16 C      9.196340361966   -0.660638051837   -0.948082533765
              17 C      9.963045428729   -1.884562945712   -0.935786468662
              18 C      9.068940638700   -2.909380378020   -0.843174539539
              19 C      7.753928712590   -2.314164067503   -0.799389506450
              20 N      7.865299672886   -0.953174564691   -0.852854057342
              21 C      6.553854105263   -3.044145056252   -0.705446374509
              22 C      5.269778536505   -2.475522745348   -0.603354756573
              23 C      4.041008417729   -3.234395982356   -0.602169781232
              24 C      3.022657648293   -2.335388303282   -0.485990064302
              25 C      3.627469046977   -1.025577738317   -0.416657100846
              26 N      4.984911667246   -1.143015919650   -0.510013403692
              27 C      6.647204300876   -4.529597364231   -0.717712719532
              28 C      7.126210171858   -5.207763418898   -1.847645686669
              29 C      7.211544727089   -6.598869082193   -1.857543403046
              30 C      6.822998188539   -7.333592019470   -0.737021628430
              31 C      6.345801667583   -6.668870373724    0.392894323916
              32 C      6.256323730387   -5.278080829186    0.401758667927
              33 C     11.233039022251    0.724354888184   -1.206460055223
              34 C     12.029478798701    1.323888511490   -0.220614697756
              35 C     13.411340834141    1.410853464415   -0.380057376319
              36 C     14.018088412874    0.903698144812   -1.529253530011
              37 C     13.234721251391    0.307809042119   -2.517904851406
              38 C     11.853300550806    0.217137879838   -2.357233593193
              39 C      9.604400898728    3.140535847350   -1.186896634944
              40 C      8.585173348432    4.039907868721   -1.082085012603
              41 C      6.008576007538    5.334643587061   -0.658808552095
              42 C      5.294776984139    6.000897518524   -1.665386439811
              43 C      5.205394239751    7.391661824619   -1.670595062518
              44 C      5.824912782339    8.137360720178   -0.667366059202
              45 C      6.535995760032    7.484579790296    0.339910749122
              46 C      6.629700071822    6.093977803172    0.342991981813
              47 N      4.790315702948    1.759681747135   -0.544533453043
              48 H     -2.431905140506   -0.220315288845    0.343954464604
              49 H     -1.492128702884    0.886414113398   -1.682675584098
              50 H      0.965027474886    1.070952076534   -1.973397492343
              51 H      1.565723891231   -0.949780366556    1.780394417470
              52 H     -0.890516982065   -1.136375590175    2.076139297124
              53 H      3.421351113377    4.777317689559   -0.131528070896
              54 H     11.047426104477   -1.957227801597   -0.976939707705
              55 H      9.288755421427   -3.973522377239   -0.795301886546
              56 Zn     6.353972991036    0.402745926107   -0.481438780922
              57 H      3.960680605065   -4.315048147103   -0.696745462786
              58 H      1.955626150144   -2.545553307111   -0.469808845055
              59 H      7.425443544082   -4.635595845495   -2.729198983449
              60 H      7.581049023733   -7.112076705870   -2.748754912182
              61 H      6.891563580182   -8.424123144901   -0.744519446807
              62 H      6.043220056255   -7.236522878732    1.276330225053
              63 H      5.887788488551   -4.759475498532    1.290250736368
              64 H     11.557595054525    1.715995455236    0.683659691864
              65 H     14.018389311484    1.874749617411    0.401285642468
              66 H     15.101410524831    0.972648682582   -1.654519896593
              67 H     13.701249107618   -0.087413321781   -3.423643185426
              68 H     11.241636816968   -0.244863832432   -3.136072521781
              69 H     10.650431573186    3.349758403357   -1.399630402548
              70 H      8.643916227617    5.120266519094   -1.193355244272
              71 H      4.814173880891    5.418588034586   -2.455391658677
              72 H      4.650837416987    7.895666980252   -2.465985675295
              73 H      5.753287637205    9.227735998060   -0.670504990388
              74 H      7.019940231781    8.061691621149    1.131712548985
              75 H      7.182776121355    5.584484692334    1.135847861709
              76 H      1.664921687780    2.760036487121    0.075184678081
              77 C      6.373885158652    0.427313777322    1.893064503200
              78 O      6.305376220500    0.421793127784    3.015133496473
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    79 
    Geometry Index:     31 
    Coordinates:
               0 C     -1.349340597864   -0.136885243162    0.218284194026
               1 C     -0.823906812559    0.484346913907   -0.914981966854
               2 C      0.555850119924    0.590875754966   -1.079651441269
               3 C      1.432844572288    0.074712709810   -0.114820479964
               4 C      0.893846714926   -0.548397113985    1.019843035331
               5 C     -0.485959038488   -0.651339132444    1.185879722146
               6 C      2.906385732535    0.177510656191   -0.293771055207
               7 C      3.473085852846    1.466239815602   -0.332323142474
               8 C      2.730298410446    2.688822766593   -0.134388062902
               9 C      3.622769116311    3.713975686899   -0.240352829510
              10 C      4.912981631410    3.119402047331   -0.500169099347
              11 C      6.106556046986    3.849751176850   -0.658343858756
              12 C      7.384429418990    3.281870161514   -0.820765729906
              13 N      7.683071213687    1.949494375906   -0.784497070959
              14 C      9.028363025188    1.831124186595   -0.989445608046
              15 C      9.757670009573    0.627794365107   -1.036290079031
              16 C      9.196387453023   -0.660465715817   -0.948291104894
              17 C      9.963034344663   -1.884465994660   -0.935475870188
              18 C      9.068860356245   -2.909209939362   -0.843540361770
              19 C      7.753845552399   -2.313919329701   -0.799985022900
              20 N      7.865266300326   -0.952930556095   -0.853740201637
              21 C      6.553869950436   -3.043892412586   -0.706030660433
              22 C      5.269824163068   -2.475417713261   -0.603689691750
              23 C      4.040950686962   -3.234259965088   -0.602211934703
              24 C      3.022723528339   -2.335289827370   -0.485458230542
              25 C      3.627589189384   -1.025401656835   -0.416495888077
              26 N      4.984961040263   -1.142917174943   -0.510315037164
              27 C      6.647331458646   -4.529384835017   -0.718549309686
              28 C      7.126176444398   -5.207326928412   -1.848660734605
              29 C      7.211699079646   -6.598418986438   -1.858761751200
              30 C      6.823576397756   -7.333333992692   -0.738211122686
              31 C      6.346681446362   -6.668804679949    0.391946619521
              32 C      6.256998996152   -5.278021853012    0.400995001880
              33 C     11.233314390795    0.724387146669   -1.205894623459
              34 C     12.029447539506    1.323685070968   -0.219688388350
              35 C     13.411361386149    1.410730482015   -0.378748375060
              36 C     14.018427216696    0.903910801818   -1.527920573600
              37 C     13.235331815080    0.308263189214   -2.516945120912
              38 C     11.853876075646    0.217506944442   -2.356649247224
              39 C      9.604869296068    3.140676886047   -1.186636507242
              40 C      8.585687093333    4.040024581430   -1.082190702216
              41 C      6.008869642877    5.334745253897   -0.659918928479
              42 C      5.295325161549    6.000868057787   -1.666742910573
              43 C      5.206007342047    7.391635499363   -1.672171503422
              44 C      5.825352035451    8.137445724603   -0.668911225058
              45 C      6.536185839045    7.484774792203    0.338610299442
              46 C      6.629821792730    6.094160684633    0.341913179539
              47 N      4.790568691382    1.759749565287   -0.545575829614
              48 H     -2.431222214083   -0.220170784834    0.347400208997
              49 H     -1.492782751881    0.885637704536   -1.680344541357
              50 H      0.964215677755    1.070289929202   -1.972626730444
              51 H      1.567346895161   -0.948611488238    1.781749600604
              52 H     -0.888679646297   -1.135252474451    2.079111151191
              53 H      3.422080055202    4.777491393223   -0.132020296494
              54 H     11.047444390574   -1.956965234480   -0.976188241919
              55 H      9.288356150044   -3.973429401268   -0.795748016565
              56 Zn     6.354343083349    0.402988104087   -0.481855235982
              57 H      3.960738028755   -4.314910847242   -0.696902964842
              58 H      1.955650473793   -2.545216266076   -0.468822439693
              59 H      7.425190485662   -4.634979489991   -2.730177044286
              60 H      7.581048663541   -7.111461066365   -2.750132730581
              61 H      6.892300021742   -8.423853908361   -0.745846525202
              62 H      6.044505207419   -7.236576053882    1.275444805370
              63 H      5.888705363914   -4.759586095986    1.289685275590
              64 H     11.557340558648    1.715591892221    0.684557280453
              65 H     14.018167563213    1.874449757149    0.402887561362
              66 H     15.101777748411    0.972960457380   -1.652884203400
              67 H     13.702099996548   -0.086686606521   -3.422679126937
              68 H     11.242410164803   -0.244305055736   -3.135756684415
              69 H     10.651004786396    3.349663117123   -1.399115871593
              70 H      8.644281122689    5.120390210996   -1.193498832917
              71 H      4.814852093465    5.418448087322   -2.456747378057
              72 H      4.651645454883    7.895555803293   -2.467750855077
              73 H      5.753806667709    9.227825622625   -0.672225881617
              74 H      7.019991073379    8.061968252805    1.130438400416
              75 H      7.182718582397    5.584777803372    1.134963489780
              76 H      1.665474873099    2.760041628131    0.075630749988
              77 C      6.366583150100    0.423567816084    1.892490256914
              78 O      6.287520156992    0.413266947062    3.013838050499
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    79 
    Geometry Index:     32 
    Coordinates:
               0 C     -1.345520188255   -0.134974820719    0.234550782235
               1 C     -0.823966905556    0.483345059052   -0.902074972473
               2 C      0.555265665646    0.589916256877   -1.071461511682
               3 C      1.435234103083    0.076610281211   -0.108096581633
               4 C      0.900355706874   -0.543560373422    1.030115773997
               5 C     -0.478897919800   -0.646483244848    1.200862772501
               6 C      2.908588143867    0.179036282831   -0.291251735621
               7 C      3.475505367667    1.467040516301   -0.332903554155
               8 C      2.733425156345    2.690170285654   -0.134070036657
               9 C      3.625522236965    3.714840956122   -0.243012801113
              10 C      4.915459804016    3.119979027395   -0.505137363001
              11 C      6.108369887831    3.850473620360   -0.663845823960
              12 C      7.386549335770    3.283368886426   -0.824195629378
              13 N      7.685434147595    1.951274005245   -0.786569748578
              14 C      9.030796810998    1.832429799218   -0.989864647339
              15 C      9.759016130962    0.628871761388   -1.036292939328
              16 C      9.196931452876   -0.658757359410   -0.950401912150
              17 C      9.963274973867   -1.883155555387   -0.934825525776
              18 C      9.068827226501   -2.907408260599   -0.844763299173
              19 C      7.753632807270   -2.311804380190   -0.804763839480
              20 N      7.865316311130   -0.950795244825   -0.860171189529
              21 C      6.554170843982   -3.041816977404   -0.710595701888
              22 C      5.270395692359   -2.474328978735   -0.605826196453
              23 C      4.041057928579   -3.233170592677   -0.601138586615
              24 C      3.023482546075   -2.334422757007   -0.481722599009
              25 C      3.628681143068   -1.024127856034   -0.414264416174
              26 N      4.985587315997   -1.141909008525   -0.511451341733
              27 C      6.648042202420   -4.527597913331   -0.724226114646
              28 C      7.124556835092   -5.204656627842   -1.855697687277
              29 C      7.210252568635   -6.595735830279   -1.866824273713
              30 C      6.824730050287   -7.331345294840   -0.745791775783
              31 C      6.350396019392   -6.667512762205    0.385853806409
              32 C      6.260473290131   -5.276697347894    0.395865146573
              33 C     11.235345579147    0.725190317499   -1.202327691666
              34 C     12.028871375456    1.323101680117   -0.213357586751
              35 C     13.411251217272    1.410298225067   -0.368959789730
              36 C     14.021084711116    0.905027826890   -1.517317358509
              37 C     13.240384526829    0.310577539565   -2.509023373394
              38 C     11.858559353173    0.219606529235   -2.352150928991
              39 C      9.607704016881    3.142336136328   -1.186574797552
              40 C      8.588673866983    4.041444750922   -1.084435983358
              41 C      6.010055500968    5.335700963080   -0.667370065666
              42 C      5.297371848236    6.000187558778   -1.675733090823
              43 C      5.207468668373    7.390919962540   -1.682866703248
              44 C      5.825338839737    8.138097747108   -0.679688354057
              45 C      6.535118154507    7.486884436545    0.329505567124
              46 C      6.629336498059    6.096258685883    0.334540176670
              47 N      4.792559376695    1.760254298731   -0.550455155439
              48 H     -2.426958185236   -0.218250850288    0.367327744895
              49 H     -1.495465605450    0.882366725741   -1.666320216623
              50 H      0.960823357809    1.067350326094   -1.966789278610
              51 H      1.576418327753   -0.941601494853    1.790879410198
              52 H     -0.878486050745   -1.128102620316    2.096737350771
              53 H      3.427031870661    4.778894826699   -0.135730822018
              54 H     11.047894129124   -1.954111433233   -0.973017517612
              55 H      9.285991990475   -3.972075248761   -0.795955040339
              56 Zn     6.356883749587    0.405332745170   -0.484979725628
              57 H      3.962048865732   -4.313921847321   -0.695996451287
              58 H      1.956075296243   -2.542493260906   -0.462144157738
              59 H      7.421969533211   -4.631559974071   -2.737290474319
              60 H      7.577751139285   -7.108202667621   -2.759288150397
              61 H      6.893506944074   -8.421855242560   -0.754179584225
              62 H      6.050382019239   -7.235659483557    1.269847396320
              63 H      5.893971997591   -4.758947846295    1.285693304699
              64 H     11.554791830613    1.714060614479    0.690264788933
              65 H     14.016006384978    1.872997083716    0.414869150672
              66 H     15.104734704349    0.974342579260   -1.639514339915
              67 H     13.709334903777   -0.083253867367   -3.414118875196
              68 H     11.248854600878   -0.241414668734   -3.133108957288
              69 H     10.654486294267    3.349582188042   -1.397651987556
              70 H      8.645795335086    5.121858312045   -1.196140869128
              71 H      4.817870605709    5.416498834499   -2.465404809185
              72 H      4.653782875634    7.893727303004   -2.479617641574
              73 H      5.753426750188    9.228449431286   -0.684310339654
              74 H      7.017618984453    8.065120480569    1.121371441013
              75 H      7.181412687376    5.588198990125    1.128995814581
              76 H      1.668898225667    2.759750794113    0.078099136244
              77 C      6.333885596831    0.390421889558    1.890378935315
              78 O      6.191271615738    0.340827171289    3.004437422643
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    79 
    Geometry Index:     33 
    Coordinates:
               0 C     -1.344939856475   -0.134748881996    0.238405410198
               1 C     -0.824441677751    0.483674989858   -0.898631942639
               2 C      0.554649571777    0.590481275830   -1.069163349702
               3 C      1.435432144558    0.077311966125   -0.106494361523
               4 C      0.901637453920   -0.543074839120    1.032127827643
               5 C     -0.477468074327   -0.646196289257    1.203995794813
               6 C      2.908639729481    0.179582287221   -0.290921248468
               7 C      3.475916711310    1.467459243585   -0.332760062912
               8 C      2.734342196511    2.690631022657   -0.132465697598
               9 C      3.626431838386    3.715192756606   -0.242323050017
              10 C      4.915911680002    3.120246065559   -0.506518374959
              11 C      6.108576325688    3.850915595865   -0.666679421630
              12 C      7.386724591907    3.283944101830   -0.827972994187
              13 N      7.685636802468    1.951909318280   -0.789733146134
              14 C      9.030965110384    1.832993092461   -0.992947853559
              15 C      9.759110101738    0.629296275417   -1.038042745796
              16 C      9.196699032595   -0.658238087156   -0.951871854829
              17 C      9.962979136381   -1.882639402480   -0.934469172270
              18 C      9.068380057984   -2.906784165472   -0.844743708487
              19 C      7.753232935368   -2.311048967255   -0.806157683064
              20 N      7.864899072156   -0.950068706598   -0.863004944610
              21 C      6.553823551449   -3.041213282813   -0.711652804184
              22 C      5.270021175284   -2.473869110815   -0.606727277285
              23 C      4.040657856112   -3.232673372254   -0.601783601991
              24 C      3.023169448686   -2.333927635110   -0.481573217161
              25 C      3.628466060302   -1.023654819009   -0.414701236349
              26 N      4.985287522817   -1.141403046047   -0.512706760677
              27 C      6.647935606131   -4.526994715269   -0.725246499094
              28 C      7.124853957064   -5.203822237450   -1.856673940573
              29 C      7.210593363450   -6.594908349775   -1.867953087129
              30 C      6.824794715237   -7.330657799973   -0.747116910552
              31 C      6.350220694377   -6.667013544521    0.384536826807
              32 C      6.260235197528   -5.276191434290    0.394732302539
              33 C     11.235668159416    0.725388027835   -1.201858670316
              34 C     12.027342946656    1.324712510801   -0.212241295445
              35 C     13.410032391132    1.411487823685   -0.365327554533
              36 C     14.021974516410    0.904395615938   -1.511749660480
              37 C     13.243117986046    0.308580683504   -2.504078913656
              38 C     11.860972407198    0.218023791528   -2.349755190198
              39 C      9.607794107400    3.142779716822   -1.190700196530
              40 C      8.588782004200    4.041949489579   -1.088701581782
              41 C      6.010060413020    5.336127345237   -0.669652749610
              42 C      5.296536268710    6.000836703162   -1.677266310870
              43 C      5.206124573897    7.391548231566   -1.683604197092
              44 C      5.824308334237    8.138406118586   -0.680390558805
              45 C      6.535010768073    7.486950362411    0.327993063125
              46 C      6.629798298205    6.096354402182    0.332225565738
              47 N      4.792841709256    1.760482361003   -0.551764372028
              48 H     -2.426262719874   -0.218229091536    0.372028292340
              49 H     -1.496659791980    0.882552749688   -1.662322926258
              50 H      0.959441913321    1.067913503485   -1.964828868315
              51 H      1.578375048403   -0.941126798042    1.792282223955
              52 H     -0.876255799368   -1.127960405726    2.100152109063
              53 H      3.429005213266    4.779373370988   -0.134430991693
              54 H     11.047685313344   -1.952967304624   -0.971241693653
              55 H      9.284609668311   -3.971590854269   -0.794786390369
              56 Zn     6.356941127333    0.406364689913   -0.488523202397
              57 H      3.962181570141   -4.313453468990   -0.696687657736
              58 H      1.955635231941   -2.541266203960   -0.461157809104
              59 H      7.422466715956   -4.630552250764   -2.738082411441
              60 H      7.578317893173   -7.107272031162   -2.760383748038
              61 H      6.893598707436   -8.421167729810   -0.755641522573
              62 H      6.050032890980   -7.235268872900    1.268402919480
              63 H      5.893498350823   -4.758627851916    1.284565632402
              64 H     11.551677650666    1.716982030032    0.689977380554
              65 H     14.013311558926    1.875229574503    0.419021083731
              66 H     15.105868648206    0.973348619215   -1.631947555801
              67 H     13.713777320705   -0.086672133567   -3.407662541329
              68 H     11.252672497686   -0.244101472427   -3.131151648638
              69 H     10.654686729517    3.349320111358   -1.401938039494
              70 H      8.645250620146    5.122365373786   -1.200746100919
              71 H      4.816692481174    5.417350344854   -2.466874719521
              72 H      4.651721848194    7.894588704704   -2.479706596055
              73 H      5.751929272364    9.228729577931   -0.684351593087
              74 H      7.017747977840    8.064937605902    1.119896754967
              75 H      7.182527591431    5.588153641370    1.126134709245
              76 H      1.670108601441    2.759489621328    0.081350727894
              77 C      6.335269591778    0.381380777335    1.888848682311
              78 O      6.182488360362    0.320955684828    3.001050908337
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    79 
    Geometry Index:     34 
    Coordinates:
               0 C     -1.343785266553   -0.133202235565    0.244151158064
               1 C     -0.824439011932    0.485820002986   -0.893064431101
               2 C      0.554500883715    0.592478070864   -1.065047990553
               3 C      1.436188631555    0.078471381830   -0.103622413414
               4 C      0.903533728628   -0.542423162626    1.035289327149
               5 C     -0.475411395502   -0.645357978324    1.208556469711
               6 C      2.909114155463    0.180309683855   -0.289786294661
               7 C      3.477000784163    1.468109367164   -0.331650325507
               8 C      2.736034479105    2.691199866242   -0.129632392310
               9 C      3.628116997225    3.715742621983   -0.240870036841
              10 C      4.916910153670    3.120697641526   -0.507665513386
              11 C      6.109246205673    3.851699336453   -0.670527837289
              12 C      7.387275383799    3.284808483037   -0.834135434422
              13 N      7.686179761145    1.952816949574   -0.795166665683
              14 C      9.031411790497    1.833910046018   -0.998663648377
              15 C      9.759759969969    0.630026565339   -1.041520345720
              16 C      9.196970820080   -0.657564511427   -0.954506994449
              17 C      9.963173377918   -1.881880377958   -0.934598378491
              18 C      9.068346957726   -2.905945500309   -0.844741085991
              19 C      7.753290265021   -2.310102906531   -0.808660642360
              20 N      7.864974150781   -0.949162707958   -0.866847569569
              21 C      6.553790053687   -3.040574833193   -0.713739293230
              22 C      5.269911686212   -2.473232150386   -0.608393910457
              23 C      4.040725621542   -3.232069203803   -0.601700511764
              24 C      3.023191407565   -2.333147164421   -0.481553613880
              25 C      3.628612089732   -1.023057163888   -0.415330578913
              26 N      4.985349633650   -1.140660002303   -0.514981870363
              27 C      6.648092897895   -4.526274065904   -0.726749127976
              28 C      7.125611491847   -5.203169760852   -1.857916174263
              29 C      7.211097426389   -6.594288195115   -1.869054962019
              30 C      6.824439079603   -7.329891058604   -0.748448981759
              31 C      6.349249414661   -6.666178509907    0.382900121546
              32 C      6.259494485227   -5.275336339325    0.393039083925
              33 C     11.236562412678    0.726008361640   -1.201799348853
              34 C     12.024914528009    1.328710721025   -0.211484715536
              35 C     13.408068022321    1.415156800208   -0.360288729038
              36 C     14.023793949688    0.904391299571   -1.503045405565
              37 C     13.248309355518    0.305424019481   -2.496078116857
              38 C     11.865640042972    0.215221529874   -2.346118051936
              39 C      9.608077064830    3.143400269485   -1.197914023918
              40 C      8.588840778380    4.042668261691   -1.096661375727
              41 C      6.010260416034    5.336780704331   -0.672775848654
              42 C      5.294253959957    6.001660215341   -1.678540692183
              43 C      5.202799276596    7.392322348122   -1.683651902300
              44 C      5.822352557526    8.138877869079   -0.681083886221
              45 C      6.535621023950    7.487253493594    0.325377288734
              46 C      6.631520326395    6.096736709421    0.328386755759
              47 N      4.793701833917    1.760868684631   -0.552844828421
              48 H     -2.424989451774   -0.216565034080    0.378845980251
              49 H     -1.497450719981    0.885250187464   -1.655769339587
              50 H      0.958458454929    1.070299448949   -1.960871369333
              51 H      1.581014119942   -0.940990244443    1.794506031087
              52 H     -0.873392063780   -1.127564906218    2.104834290236
              53 H      3.431863107187    4.780057770414   -0.132268959935
              54 H     11.047969056986   -1.951556631972   -0.969325686874
              55 H      9.283519866631   -3.970854748680   -0.792766524623
              56 Zn     6.357521103406    0.408033173165   -0.495038109434
              57 H      3.962823547261   -4.312952197904   -0.695831923920
              58 H      1.955534324736   -2.539697509863   -0.460056377080
              59 H      7.423707427602   -4.629970933365   -2.739192147401
              60 H      7.579235837711   -7.106806965948   -2.761226455788
              61 H      6.893019160989   -8.420418978549   -0.756939075706
              62 H      6.048351979986   -7.234373425022    1.266563904745
              63 H      5.892271285793   -4.757748339784    1.282648446076
              64 H     11.546324650453    1.723627737683    0.688023938459
              65 H     14.008686560375    1.881431287273    0.424598580377
              66 H     15.108079216382    0.972979284216   -1.619868826580
              67 H     13.722041856251   -0.092571959032   -3.396843950265
              68 H     11.259930480431   -0.249261216214   -3.128111953129
              69 H     10.655056052906    3.349176513269   -1.409481846873
              70 H      8.644459908768    5.123023424601   -1.209736911120
              71 H      4.813225710010    5.418374181547   -2.467567146907
              72 H      4.646411835501    7.895562093566   -2.478240784698
              73 H      5.749006294411    9.229140449280   -0.684025378768
              74 H      7.019458446274    8.065012321833    1.116773907083
              75 H      7.186195764635    5.588448830832    1.120881658909
              76 H      1.672194053626    2.759198824371    0.086384396591
              77 C      6.332939156521    0.363982660783    1.886096175461
              78 O      6.155940316904    0.280993425860    2.993303203819
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    79 
    Geometry Index:     35 
    Coordinates:
               0 C     -1.343284655883   -0.132774346793    0.245535098899
               1 C     -0.824048628024    0.487316161649   -0.891144820464
               2 C      0.554871955872    0.593958372052   -1.063247893677
               3 C      1.436674290462    0.078902216172   -0.102426714977
               4 C      0.904087353105   -0.543129487740    1.035906155796
               5 C     -0.474839823859   -0.646033895911    1.209282808094
               6 C      2.909466902816    0.180653272660   -0.288953225753
               7 C      3.477627055589    1.468510764839   -0.330107119871
               8 C      2.736949894890    2.691456923423   -0.126930337147
               9 C      3.629084659235    3.716067865672   -0.238437159887
              10 C      4.917470590977    3.121066821973   -0.506777359308
              11 C      6.109695186158    3.852161401415   -0.671349734238
              12 C      7.387592961894    3.285145584697   -0.836361188449
              13 N      7.686566191572    1.953169408650   -0.796504631407
              14 C      9.031694431271    1.834272700034   -1.000664162466
              15 C      9.760339872733    0.630323160777   -1.042226362131
              16 C      9.197487122037   -0.657339651394   -0.954296205577
              17 C      9.963621925767   -1.881610264473   -0.933987669013
              18 C      9.068688206104   -2.905672717478   -0.843895921804
              19 C      7.753714316526   -2.309786626444   -0.808478432760
              20 N      7.865447722979   -0.948871322648   -0.866721397291
              21 C      6.554094347925   -3.040396751544   -0.713847568715
              22 C      5.270141212011   -2.472895958740   -0.608730221957
              23 C      4.041041120842   -3.231651393047   -0.602135188123
              24 C      3.023492193056   -2.332660206093   -0.481239665050
              25 C      3.628928607764   -1.022702502664   -0.415550823655
              26 N      4.985697087841   -1.140244393435   -0.515650215928
              27 C      6.648433849904   -4.526004948693   -0.727009846663
              28 C      7.126549059322   -5.202609234601   -1.858137915196
              29 C      7.212066957710   -6.593727008010   -1.869571566754
              30 C      6.824834441863   -7.329616529934   -0.749371788370
              31 C      6.349039701508   -6.666226532174    0.381910676903
              32 C      6.259268725833   -5.275398000320    0.392390192876
              33 C     11.237077486428    0.726310101554   -1.201981271182
              34 C     12.024402168065    1.331673453642   -0.212372861245
              35 C     13.407644771060    1.418115803621   -0.360048591495
              36 C     14.024582326352    0.904611326404   -1.500935911530
              37 C     13.250217710423    0.303000464483   -2.493210184496
              38 C     11.867405879556    0.212847108978   -2.344418309146
              39 C      9.608009342643    3.143456732490   -1.202054655769
              40 C      8.588752102716    4.042867293738   -1.100317800805
              41 C      6.010632667972    5.337143449501   -0.673673526655
              42 C      5.292932476062    6.001962082708   -1.678306280047
              43 C      5.201399226351    7.392619912117   -1.683320826340
              44 C      5.822501800773    8.139258934610   -0.681786738758
              45 C      6.537514603087    7.487736601720    0.323505725079
              46 C      6.633560268239    6.097243383753    0.326380100427
              47 N      4.794238241652    1.761210962917   -0.551953525145
              48 H     -2.424480689226   -0.216154740126    0.380285032862
              49 H     -1.497139590230    0.887571312083   -1.653346542205
              50 H      0.958737413971    1.072554237612   -1.958695333535
              51 H      1.581652864864   -0.942538712442    1.794606535401
              52 H     -0.872799567617   -1.129110397209    2.105099515321
              53 H      3.432928224955    4.780315685409   -0.129095169415
              54 H     11.048412742336   -1.951460299367   -0.968276965617
              55 H      9.283809347325   -3.970562771848   -0.791471494704
              56 Zn     6.358125540666    0.408830981859   -0.497001953135
              57 H      3.962968662797   -4.312506470713   -0.696369412338
              58 H      1.955851147130   -2.539258432991   -0.459314465983
              59 H      7.424998188690   -4.629210243249   -2.739157148137
              60 H      7.580664009839   -7.106030611883   -2.761678029949
              61 H      6.893437301893   -8.420141666404   -0.758142189174
              62 H      6.047692216529   -7.234692054183    1.265245664829
              63 H      5.891661226565   -4.758054619034    1.281979465557
              64 H     11.544846619268    1.728559745434    0.685746590465
              65 H     14.007403018117    1.886484302616    0.424248822513
              66 H     15.108969650315    0.973087458147   -1.616889146624
              67 H     13.724944824984   -0.097088221238   -3.392524883156
              68 H     11.262580940257   -0.253564859011   -3.125939806360
              69 H     10.654730655103    3.349186784139   -1.414885030080
              70 H      8.644267469952    5.123115979398   -1.214427562756
              71 H      4.810723415125    5.418652026130   -2.466588220751
              72 H      4.643710263589    7.895795826116   -2.477037399452
              73 H      5.749007215682    9.229512347764   -0.684638495294
              74 H      7.022626379182    8.065558060946    1.114073460972
              75 H      7.189627576300    5.589031791011    1.117946596875
              76 H      1.673317166053    2.759440374561    0.090081456141
              77 C      6.324953213470    0.357642729295    1.886585540469
              78 O      6.130487642941    0.262635963062    2.989939428430
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    79 
    Geometry Index:     36 
    Coordinates:
               0 C     -1.343491742203   -0.132485635385    0.242556599406
               1 C     -0.822928745981    0.489113845279   -0.892700251527
               2 C      0.556174239699    0.595652591079   -1.063223604417
               3 C      1.436949900688    0.078973206641   -0.102254032654
               4 C      0.902967740992   -0.544494137566    1.034638489908
               5 C     -0.476151312771   -0.647303053649    1.206457140405
               6 C      2.909830768228    0.180677255596   -0.287462248420
               7 C      3.478172524409    1.468609115529   -0.326922907803
               8 C      2.737648423477    2.691387761290   -0.122770039231
               9 C      3.629855097145    3.716095803025   -0.234022844132
              10 C      4.918027794562    3.121196381987   -0.503095321533
              11 C      6.110148589971    3.852247477683   -0.669323233174
              12 C      7.387835288129    3.285034767130   -0.835874077297
              13 N      7.687002490431    1.953083854973   -0.794860452527
              14 C      9.031868502747    1.834153269636   -1.000812338220
              15 C      9.760883937875    0.630239685997   -1.041521064729
              16 C      9.198232710624   -0.657482069803   -0.951858368944
              17 C      9.964341752647   -1.881720710021   -0.931280709591
              18 C      9.069354490143   -2.905832215671   -0.841366253555
              19 C      7.754449057607   -2.309930554382   -0.805737071261
              20 N      7.866250000109   -0.949051588888   -0.863458972749
              21 C      6.554670385218   -3.040529536975   -0.712224305304
              22 C      5.270676694717   -2.472759829532   -0.607977593307
              23 C      4.041644863712   -3.231429217600   -0.602315840552
              24 C      3.023984566072   -2.332339787196   -0.482113732633
              25 C      3.629403667261   -1.022561077879   -0.415036557312
              26 N      4.986305513527   -1.140070760286   -0.514650335159
              27 C      6.648841023882   -4.526044404017   -0.726211333701
              28 C      7.128336803723   -5.201925443942   -1.857229357415
              29 C      7.213794802745   -6.593031245150   -1.869544297992
              30 C      6.825099203834   -7.329705049055   -0.750374171545
              31 C      6.347881781239   -6.667090408875    0.380765568317
              32 C      6.258195827266   -5.276279857627    0.392128796254
              33 C     11.237327965243    0.726439671509   -1.202827075464
              34 C     12.024976214923    1.335306198638   -0.215514160234
              35 C     13.408037833688    1.422204353580   -0.364236275657
              36 C     14.024639252058    0.905623917698   -1.503939534303
              37 C     13.250055433242    0.300629965808   -2.493954561783
              38 C     11.867380136176    0.210080696585   -2.344121790661
              39 C      9.607723120043    3.143066564916   -1.204494854029
              40 C      8.588344172868    4.042508706420   -1.102783277940
              41 C      6.011094534176    5.337143911125   -0.672642795541
              42 C      5.291579925791    6.001349004816   -1.676415819829
              43 C      5.200323876068    7.392011451791   -1.682391396305
              44 C      5.823438408873    8.139367489805   -0.682647245775
              45 C      6.540240775746    7.488517504946    0.321813379362
              46 C      6.636061808078    6.098030268648    0.325584144317
              47 N      4.794776295134    1.761335230101   -0.548525531476
              48 H     -2.424843917489   -0.215808497929    0.376068658580
              49 H     -1.495129077397    0.890608805807   -1.655035740573
              50 H      0.961018999730    1.075372572200   -1.957627663999
              51 H      1.579678488223   -0.945069714057    1.793490475591
              52 H     -0.875195060782   -1.131524959262    2.101169744215
              53 H      3.433167406803    4.780174690857   -0.124011169825
              54 H     11.049080447544   -1.952246446492   -0.965537155567
              55 H      9.284999450323   -3.970628324047   -0.789214473137
              56 Zn     6.358858419254    0.409136535094   -0.495533039591
              57 H      3.963036235671   -4.312209630020   -0.696941720802
              58 H      1.956424509574   -2.539444221370   -0.461367082488
              59 H      7.427874666471   -4.627974134104   -2.737518975980
              60 H      7.583500303847   -7.104719086920   -2.761546612515
              61 H      6.893662306065   -8.420226031505   -0.759862033674
              62 H      6.045364696150   -7.236213188492    1.263275129503
              63 H      5.889544696114   -4.759515940979    1.281625090708
              64 H     11.545640842612    1.734467290206    0.681707819142
              65 H     14.007989692865    1.893316203958    0.418266625554
              66 H     15.108916108404    0.974376666879   -1.620772732520
              67 H     13.724497829396   -0.101766712439   -3.392390804936
              68 H     11.262432360240   -0.258768098506   -3.124084954232
              69 H     10.653975946991    3.349193078833   -1.419201653867
              70 H      8.644023685932    5.122538011026   -1.218809214651
              71 H      4.807858309232    5.417566648918   -2.463420133432
              72 H      4.641274707171    7.894634924807   -2.475501664522
              73 H      5.750114425783    9.229630271467   -0.686267218290
              74 H      7.026972384130    8.066884332695    1.110982728811
              75 H      7.193586915819    5.590304347138    1.116435780210
              76 H      1.674104507232    2.759859467906    0.094507233717
              77 C      6.317549713610    0.356734690084    1.890329917841
              78 O      6.109844606647    0.254615079514    2.990690358441
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    79 
    Geometry Index:     37 
    Coordinates:
               0 C     -1.344350117447   -0.133071087937    0.236927530091
               1 C     -0.822179026958    0.490596302110   -0.896473805446
               2 C      0.557143510723    0.597212501094   -1.064977019978
               3 C      1.436659486672    0.078555280966   -0.103883248577
               4 C      0.901029430940   -0.546881981429    1.031136130739
               5 C     -0.478321763991   -0.649806643115    1.200973118683
               6 C      2.909741467259    0.180402917793   -0.287248705530
               7 C      3.478057488166    1.468361806469   -0.324890241131
               8 C      2.737466484077    2.691041509048   -0.120348963365
               9 C      3.629776732711    3.715788301245   -0.230564413209
              10 C      4.918010874782    3.121022990377   -0.499545783140
              11 C      6.110063501978    3.851957475165   -0.666330678214
              12 C      7.387569840007    3.284675512925   -0.833894794932
              13 N      7.687000725687    1.952775404140   -0.792196142899
              14 C      9.031630784610    1.833832451029   -0.999771197657
              15 C      9.760870332085    0.630029363147   -1.040148424132
              16 C      9.198542202136   -0.657667364674   -0.948857132282
              17 C      9.964742487914   -1.881866570085   -0.928099523039
              18 C      9.069883647024   -2.906020117634   -0.837620296052
              19 C      7.754892864608   -2.310245822495   -0.802245849671
              20 N      7.866649515877   -0.949394690592   -0.859767219237
              21 C      6.555029873059   -3.040744956514   -0.710055793150
              22 C      5.271012499341   -2.472808874290   -0.607148832476
              23 C      4.041915257603   -3.231391357639   -0.603747571969
              24 C      3.024184196870   -2.332383461005   -0.483796607706
              25 C      3.629511862865   -1.022641005360   -0.415155602272
              26 N      4.986580451713   -1.140161448044   -0.513201792918
              27 C      6.649049061489   -4.526241332886   -0.724525677684
              28 C      7.129850756252   -5.201744041029   -1.855236505337
              29 C      7.215326553247   -6.592827112476   -1.868031881368
              30 C      6.825332728550   -7.329970870882   -0.749609686241
              31 C      6.346762120080   -6.667782655984    0.381207785095
              32 C      6.257074119539   -5.276986401857    0.393005617964
              33 C     11.237013310409    0.726316025599   -1.203907408343
              34 C     12.026205625125    1.337336595761   -0.219113659149
              35 C     13.408972874375    1.424371064166   -0.370261864419
              36 C     14.023891039588    0.905723118735   -1.509950219515
              37 C     13.247831034540    0.298562198758   -2.497479566264
              38 C     11.865446384034    0.207913150493   -2.345183578921
              39 C      9.606957320274    3.142655552740   -1.205545790596
              40 C      8.587667703601    4.042066615244   -1.102830148652
              41 C      6.011183440513    5.336849403790   -0.670152616215
              42 C      5.290565204386    6.000795693733   -1.673313199128
              43 C      5.199781016762    7.391472413251   -1.679953498704
              44 C      5.824452108691    8.139199925889   -0.681449367797
              45 C      6.542322521406    7.488642488274    0.322443782126
              46 C      6.637682279050    6.098136604142    0.326823569934
              47 N      4.794724282720    1.761188737160   -0.545609390392
              48 H     -2.425883263724   -0.216480602850    0.368889100463
              49 H     -1.493293563855    0.893650728537   -1.658943179301
              50 H      0.963174268109    1.078554273972   -1.957978144392
              51 H      1.576693254838   -0.948974514247    1.790125270932
              52 H     -0.878606456705   -1.135613622968    2.094269838556
              53 H      3.432441395342    4.779696039267   -0.119984176224
              54 H     11.049437783390   -1.952973372838   -0.962593381454
              55 H      9.286281512479   -3.970654780449   -0.785302316675
              56 Zn     6.358982345391    0.408900163008   -0.492207912291
              57 H      3.962833217356   -4.312048798431   -0.699361084103
              58 H      1.956709338043   -2.540074285508   -0.464555347321
              59 H      7.430405560402   -4.627483077783   -2.734981053026
              60 H      7.586083581000   -7.104132180883   -2.759816834464
              61 H      6.893926457126   -8.420485169067   -0.759448719283
              62 H      6.043218777579   -7.237278153844    1.263123537708
              63 H      5.887411366352   -4.760531707217    1.282266353842
              64 H     11.548179143410    1.738038072446    0.678117961307
              65 H     14.010096372247    1.897188025561    0.410310620945
              66 H     15.107952683087    0.974552589458   -1.628721296849
              67 H     13.720876245132   -0.105461221391   -3.395922983057
              68 H     11.259409843684   -0.262568746194   -3.123320925213
              69 H     10.652712245091    3.349294801439   -1.422144796824
              70 H      8.643608122874    5.121974391702   -1.219859745135
              71 H      4.805647119788    5.416793036789   -2.459422500027
              72 H      4.639888888747    7.893820075224   -2.472644308050
              73 H      5.751521500969    9.229486471834   -0.685616737847
              74 H      7.030287158973    8.067282655366    1.110650159628
              75 H      7.196102659945    5.590581864375    1.117157429159
              76 H      1.673838121181    2.760061065799    0.096371044734
              77 C      6.318379377873    0.363627768351    1.893589697103
              78 O      6.112559848931    0.265726603225    2.994694590233
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    79 
    Geometry Index:     38 
    Coordinates:
               0 C     -1.344979332004   -0.133893537267    0.233705521540
               1 C     -0.822268282568    0.491177518021   -0.898687088230
               2 C      0.557122739462    0.597963377590   -1.066432246490
               3 C      1.436249487179    0.078070200213   -0.105646114817
               4 C      0.900063632362   -0.548705963983    1.028366814299
               5 C     -0.479363014385   -0.651815265756    1.197480734881
               6 C      2.909432693220    0.180102709347   -0.288348594296
               7 C      3.477682816971    1.468047703253   -0.324879386073
               8 C      2.737192811630    2.690687525978   -0.119361549193
               9 C      3.629574645912    3.715394528473   -0.228784513938
              10 C      4.917783031459    3.120739409698   -0.498319363074
              11 C      6.109764404561    3.851589615647   -0.665152196003
              12 C      7.387114643796    3.284360687147   -0.833701188554
              13 N      7.686747973657    1.952520999061   -0.791912925262
              14 C      9.031212324926    1.833572486594   -1.000478327443
              15 C      9.760532756935    0.629879819869   -1.040316638938
              16 C      9.198434417772   -0.657731877842   -0.947743339547
              17 C      9.964796559016   -1.881863997852   -0.925704853497
              18 C      9.070082792700   -2.906043955612   -0.834907547880
              19 C      7.754952517045   -2.310415716432   -0.800476551312
              20 N      7.866566672953   -0.949597312393   -0.858817174528
              21 C      6.555075852675   -3.040825588922   -0.709282815771
              22 C      5.271033242643   -2.472877443627   -0.607825777545
              23 C      4.041867608197   -3.231470817589   -0.605986695663
              24 C      3.024063854511   -2.332554680474   -0.486869856427
              25 C      3.629317861915   -1.022780953642   -0.416553362337
              26 N      4.986477274504   -1.140300566000   -0.513368270762
              27 C      6.649088930432   -4.526353138490   -0.723218363791
              28 C      7.131479497298   -5.202195387228   -1.853048187675
              29 C      7.217073287728   -6.593262048745   -1.865345755936
              30 C      6.825604047304   -7.330121116247   -0.747229882961
              31 C      6.345415343717   -6.667611317301    0.382709424253
              32 C      6.255611331024   -5.276818094126    0.393955048760
              33 C     11.236590308383    0.726139027420   -1.205023340088
              34 C     12.026606128505    1.338640599410   -0.221825564452
              35 C     13.409252974156    1.425423093670   -0.374181683582
              36 C     14.023311530751    0.905029215942   -1.513536833710
              37 C     13.246439557686    0.296378165895   -2.499530177370
              38 C     11.864196270143    0.205993520370   -2.345981424227
              39 C      9.606229786259    3.142456834654   -1.207205660301
              40 C      8.586974860922    4.041746623517   -1.104099437918
              41 C      6.011141458587    5.336534210450   -0.668115564782
              42 C      5.289943690643    6.001133605576   -1.670422917902
              43 C      5.199464180665    7.391825658273   -1.676352832036
              44 C      5.825001592969    8.138959012004   -0.677932747124
              45 C      6.543412855716    7.487751134146    0.325152783727
              46 C      6.638480219646    6.097225857268    0.328779252090
              47 N      4.794333600205    1.760950560160   -0.545419540208
              48 H     -2.426567130058   -0.217462212328    0.365105661866
              49 H     -1.493016792917    0.895195837851   -1.660968619013
              50 H      0.963521946807    1.080404793225   -1.958674472606
              51 H      1.575361658786   -0.951733605677    1.787188845990
              52 H     -0.880016958302   -1.138681423467    2.090035822130
              53 H      3.432120218256    4.779189664651   -0.117284742846
              54 H     11.049504099249   -1.953097750243   -0.959700429459
              55 H      9.286882396830   -3.970560857061   -0.781744438229
              56 Zn     6.358728420181    0.408622932347   -0.490822818773
              57 H      3.962723764040   -4.312079428953   -0.702155422820
              58 H      1.956614808237   -2.540493243235   -0.468984608705
              59 H      7.433237021576   -4.628170019246   -2.732539694664
              60 H      7.589098418914   -7.104777105084   -2.756480373521
              61 H      6.894296837903   -8.420631852456   -0.756630366962
              62 H      6.040704396333   -7.236863636832    1.264380482922
              63 H      5.884661881029   -4.760101329931    1.282533463945
              64 H     11.549288549292    1.740668901465    0.675194662464
              65 H     14.011001534725    1.899381978309    0.405216786437
              66 H     15.107281311663    0.973662821750   -1.633246718027
              67 H     13.718728958554   -0.109062308224   -3.397731643975
              68 H     11.257575632905   -0.265723383239   -3.122920142116
              69 H     10.651748749721    3.349349782865   -1.424712318136
              70 H      8.642930687297    5.121610809443   -1.221535974318
              71 H      4.804310426452    5.417622829293   -2.456458293275
              72 H      4.639112692326    7.894654025880   -2.468413747606
              73 H      5.752330961128    9.229264325002   -0.681539422401
              74 H      7.032022864523    8.065911570852    1.113312549135
              75 H      7.197315512381    5.589118429303    1.118468621905
              76 H      1.673597355954    2.759900739982    0.097472708751
              77 C      6.322299308863    0.372107143618    1.892943294176
              78 O      6.122498027566    0.281028650019    2.995702059822
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    79 
    Geometry Index:     39 
    Coordinates:
               0 C     -1.345202153711   -0.134484224928    0.233148244787
               1 C     -0.822772955778    0.491165148859   -0.899057146754
               2 C      0.556579539042    0.598072565229   -1.067077067077
               3 C      1.435945007237    0.077703773836   -0.106788109028
               4 C      0.900055498454   -0.549618279207    1.027061996480
               5 C     -0.479329980201   -0.652845179842    1.196461549266
               6 C      2.909125143031    0.179906627074   -0.289704778237
               7 C      3.477241589769    1.467850321131   -0.326029847100
               8 C      2.736822374052    2.690493693727   -0.119973950503
               9 C      3.629235541069    3.715153710764   -0.229014500847
              10 C      4.917435341877    3.120540244559   -0.498937388331
              11 C      6.109411855716    3.851308629517   -0.665531916343
              12 C      7.386665265092    3.284133150232   -0.834670030090
              13 N      7.686351098144    1.952316224897   -0.793362075762
              14 C      9.030803590856    1.833422769168   -1.001937035243
              15 C      9.760149336342    0.629824712925   -1.041362496885
              16 C      9.198195839106   -0.657760032070   -0.948281478401
              17 C      9.964700980999   -1.881826024073   -0.925088518934
              18 C      9.070097930203   -2.906021437598   -0.833904415329
              19 C      7.754853088937   -2.310516322042   -0.800505316732
              20 N      7.866325835032   -0.949721527981   -0.859805849631
              21 C      6.554973075186   -3.040852209942   -0.709568707217
              22 C      5.270918416360   -2.472938094527   -0.608927745188
              23 C      4.041700436935   -3.231551284339   -0.607841744375
              24 C      3.023873417755   -2.332728101417   -0.488883138514
              25 C      3.629070605970   -1.022887473586   -0.418070240111
              26 N      4.986254405233   -1.140394864633   -0.514373223932
              27 C      6.649010122479   -4.526431384707   -0.722609625995
              28 C      7.131859268400   -5.202968693992   -1.851812272913
              29 C      7.217516041912   -6.594038143391   -1.863202507735
              30 C      6.825678926992   -7.330200372278   -0.744745968775
              31 C      6.345045277598   -6.666983287058    0.384586032687
              32 C      6.255149765187   -5.276182703668    0.394894053363
              33 C     11.236286579880    0.726102403003   -1.205711329260
              34 C     12.026272999053    1.338850169822   -0.222698301263
              35 C     13.408951869608    1.425398744156   -0.374985821084
              36 C     14.023056079119    0.904549159976   -1.514098265386
              37 C     13.246177534753    0.295670763740   -2.499965729139
              38 C     11.863921794194    0.205518660046   -2.346470765607
              39 C      9.605754850041    3.142428101198   -1.208502025398
              40 C      8.586554066199    4.041634458893   -1.104979014326
              41 C      6.011064061601    5.336318234460   -0.667245100634
              42 C      5.289760517424    6.001864008468   -1.668837962228
              43 C      5.199513796351    7.392577902104   -1.673578042650
              44 C      5.825408816284    8.138755321776   -0.674659776302
              45 C      6.543937456814    7.486576668726    0.327709264216
              46 C      6.638757066833    6.096027559202    0.330151746912
              47 N      4.793843456191    1.760790056907   -0.546759796262
              48 H     -2.426753864236   -0.218158533650    0.364781131205
              49 H     -1.493709397991    0.895555505833   -1.660976396959
              50 H      0.962745256482    1.081004992117   -1.959160461637
              51 H      1.575517702608   -0.953000632154    1.785547545910
              52 H     -0.879717070876   -1.140150876005    2.088898090721
              53 H      3.431916944305    4.778927554331   -0.117041263116
              54 H     11.049436245637   -1.952893883989   -0.958595273318
              55 H      9.286985154114   -3.970475645247   -0.779810449181
              56 Zn     6.358315255786    0.408424099617   -0.491364369430
              57 H      3.962709531193   -4.312147600695   -0.704287412182
              58 H      1.956412977893   -2.540654128529   -0.471412989224
              59 H      7.433934435121   -4.629471856302   -2.731540348511
              60 H      7.589886156717   -7.106096155522   -2.753880653255
              61 H      6.894429868093   -8.420713582387   -0.753398348984
              62 H      6.040048311388   -7.235668389154    1.266525819289
              63 H      5.883818035604   -4.758916208717    1.282993093344
              64 H     11.548961194471    1.741269616362    0.674153427341
              65 H     14.010687352487    1.899531475360    0.404318093890
              66 H     15.107043835722    0.973031400082   -1.633718889702
              67 H     13.718459199247   -0.110140711751   -3.398003022616
              68 H     11.257300316845   -0.266442841885   -3.123261137088
              69 H     10.651275209998    3.349360302408   -1.425990903076
              70 H      8.642437923482    5.121561160256   -1.221925628300
              71 H      4.803823442805    5.419081238819   -2.455224681250
              72 H      4.639064830475    7.896170137874   -2.465084561280
              73 H      5.752951100236    9.229076747517   -0.677325565800
              74 H      7.032827531614    8.063993157579    1.116241127592
              75 H      7.197699687505    5.587141891748    1.119266983432
              76 H      1.673246805341    2.759649764271    0.096989765733
              77 C      6.326272185872    0.377506503665    1.890528290259
              78 O      6.131054372444    0.290953355030    2.994439124000
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    79 
    Geometry Index:     40 
    Coordinates:
               0 C     -1.345127555153   -0.134840933651    0.233813680242
               1 C     -0.823139574104    0.490626225431   -0.898688519336
               2 C      0.556156258643    0.597632778177   -1.067195782111
               3 C      1.435860677813    0.077539651118   -0.107089546327
               4 C      0.900432170390   -0.549643879483    1.027061303500
               5 C     -0.478890618074   -0.652950875624    1.196940427811
               6 C      2.909003320080    0.179860720871   -0.290377690830
               7 C      3.476992342542    1.467835587529   -0.326963240776
               8 C      2.736633406529    2.690485183434   -0.120650092438
               9 C      3.629050017268    3.715126879555   -0.229689608502
              10 C      4.917216103226    3.120513390778   -0.499897189680
              11 C      6.109237285048    3.851216868192   -0.666297836007
              12 C      7.386463548189    3.284026283604   -0.835599079410
              13 N      7.686094661170    1.952187042669   -0.794870970866
              14 C      9.030624035126    1.833365510209   -1.003003620229
              15 C      9.759984414971    0.629814091351   -1.042294994227
              16 C      9.198088101985   -0.657790758339   -0.949280506645
              17 C      9.964656247156   -1.881816979692   -0.925676418323
              18 C      9.070082431036   -2.906029022076   -0.834368146161
              19 C      7.754820539006   -2.310555698835   -0.801246750344
              20 N      7.866214238486   -0.949774275088   -0.861091437548
              21 C      6.554936652825   -3.040835364566   -0.710072572091
              22 C      5.270894784646   -2.472938023036   -0.609512919791
              23 C      4.041688540057   -3.231578131878   -0.608272987545
              24 C      3.023843266627   -2.332775945019   -0.489422742053
              25 C      3.629007710063   -1.022903312321   -0.418714872914
              26 N      4.986193295565   -1.140386380097   -0.515017298333
              27 C      6.648966730287   -4.526444262305   -0.722577569461
              28 C      7.131685074852   -5.203450707073   -1.851533939880
              29 C      7.217307209345   -6.594535738872   -1.862316675365
              30 C      6.825586480345   -7.330187357934   -0.743486462278
              31 C      6.345104654462   -6.666471999141    0.385618118037
              32 C      6.255222310987   -5.275660265774    0.395322848629
              33 C     11.236219201369    0.726122257000   -1.206013998317
              34 C     12.025867957087    1.338423842880   -0.222496048394
              35 C     13.408623659784    1.424859241584   -0.374270506772
              36 C     14.023076859417    0.904347509158   -1.513339315117
              37 C     13.246498430290    0.295888177824   -2.499709277589
              38 C     11.864174497937    0.205836497153   -2.346738208119
              39 C      9.605658215987    3.142454224211   -1.208900369212
              40 C      8.586450792809    4.041621651644   -1.105337694830
              41 C      6.011045480701    5.336266628071   -0.667259270118
              42 C      5.290088433427    6.002424215672   -1.668686530407
              43 C      5.199963600612    7.393155850084   -1.672643360778
              44 C      5.825622401336    8.138680919919   -0.673091326316
              45 C      6.543793315761    7.485865982309    0.329117106541
              46 C      6.638495309300    6.095301765070    0.330792624571
              47 N      4.793553107314    1.760784916175   -0.547916835717
              48 H     -2.426628159575   -0.218592297807    0.365824593806
              49 H     -1.494370195597    0.894801890904   -1.660462837121
              50 H      0.961985247622    1.080433859829   -1.959500974044
              51 H      1.576160895073   -0.952834866724    1.785407737537
              52 H     -0.878913682339   -1.140131982634    2.089608999000
              53 H      3.431895033398    4.778915667560   -0.117579833777
              54 H     11.049409055086   -1.952705942234   -0.959077696265
              55 H      9.286896552938   -3.970486552711   -0.779972469138
              56 Zn     6.358065779290    0.408353734220   -0.492486539393
              57 H      3.962862814554   -4.312195715800   -0.704632007253
              58 H      1.956365056416   -2.540608072954   -0.471906843524
              59 H      7.433692358697   -4.630325810357   -2.731527730917
              60 H      7.589561166640   -7.106997065952   -2.752811508499
              61 H      6.894312850067   -8.420706309776   -0.751655752867
              62 H      6.040198221637   -7.234749116078    1.267852930404
              63 H      5.883965764601   -4.758010451526    1.283228239363
              64 H     11.548308680101    1.740626001015    0.674322748145
              65 H     14.010115666765    1.898653587635    0.405427495199
              66 H     15.107117328348    0.972760671158   -1.632517384886
              67 H     13.719058964643   -0.109671224194   -3.397713720739
              68 H     11.257764189833   -0.265834514314   -3.123867904049
              69 H     10.651276891747    3.349338465992   -1.425973846465
              70 H      8.642262109083    5.121605573270   -1.221783734359
              71 H      4.804342497421    5.420121257511   -2.455543909964
              72 H      4.639801690092    7.897267329858   -2.464022592970
              73 H      5.753265190504    9.229010674638   -0.675130347158
              74 H      7.032491740125    8.062784830453    1.118131937708
              75 H      7.197157584353    5.585920599151    1.119783865834
              76 H      1.673085696501    2.759535387243    0.096479541459
              77 C      6.327664225170    0.379806030502    1.889048171936
              78 O      6.132889762280    0.294532381251    2.993131474824
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    79 
    Geometry Index:     41 
    Coordinates:
               0 C     -1.344936953458   -0.135079453227    0.234758840509
               1 C     -0.823350769624    0.489906671588   -0.898179034330
               2 C      0.555900008986    0.596974321539   -1.067149280366
               3 C      1.435882011846    0.077399902752   -0.107047262810
               4 C      0.900882887896   -0.549339309482    1.027565266589
               5 C     -0.478385289712   -0.652683579342    1.197883827234
               6 C      2.908990554707    0.179823224254   -0.290603031688
               7 C      3.476778202526    1.467862895615   -0.327823531962
               8 C      2.736417595124    2.690536227695   -0.121680837618
               9 C      3.628833209404    3.715170718061   -0.230889254265
              10 C      4.917001700390    3.120504556460   -0.501047866526
              11 C      6.109129144887    3.851103370312   -0.667132091201
              12 C      7.386367971317    3.283843617086   -0.836279488829
              13 N      7.685874936655    1.951942912767   -0.796414364100
              14 C      9.030556129831    1.833254453881   -1.003765227601
              15 C      9.759933624405    0.629747610915   -1.043288587923
              16 C      9.198092591206   -0.657925837850   -0.950676624328
              17 C      9.964709648810   -1.881907367154   -0.927031733304
              18 C      9.070146928463   -2.906148444931   -0.835541928319
              19 C      7.754906653053   -2.310685779812   -0.802361458026
              20 N      7.866234519856   -0.949914352541   -0.862552908248
              21 C      6.555010102164   -3.040888777576   -0.710548161871
              22 C      5.271009895579   -2.472970516205   -0.609572722003
              23 C      4.041834984157   -3.231607098987   -0.607992967994
              24 C      3.023979049228   -2.332804277892   -0.489055366777
              25 C      3.629113928045   -1.022927891743   -0.418683055624
              26 N      4.986311892266   -1.140379626520   -0.515117437485
              27 C      6.648979231555   -4.526524951182   -0.722712394505
              28 C      7.131031424144   -5.203934270209   -1.851682310809
              29 C      7.216515241916   -6.595047877340   -1.861973455940
              30 C      6.825352612859   -7.330227063777   -0.742651044244
              31 C      6.345565964877   -6.666067153085    0.386491187698
              32 C      6.255790474496   -5.275239136124    0.395728496373
              33 C     11.236274849831    0.726131075699   -1.206313831964
              34 C     12.025512705895    1.337309455993   -0.221817025842
              35 C     13.408356186115    1.423752415351   -0.372979540836
              36 C     14.023186521260    0.904388006784   -1.512354726748
              37 C     13.246962475774    0.297029984017   -2.499684640777
              38 C     11.864558922442    0.206948073550   -2.347356154322
              39 C      9.605786749916    3.142456458039   -1.208308108293
              40 C      8.586556113555    4.041596404578   -1.104693609844
              41 C      6.011052181243    5.336186022523   -0.667585992594
              42 C      5.290727947001    6.002792635748   -1.669150651114
              43 C      5.200690467121    7.393543822142   -1.672518472066
              44 C      5.825807620415    8.138544871661   -0.672243526069
              45 C      6.543328920320    7.485245269913    0.330110572139
              46 C      6.637932851795    6.094664572576    0.331239352615
              47 N      4.793292356159    1.760802522797   -0.549004749578
              48 H     -2.426393614028   -0.218860498777    0.367121393412
              49 H     -1.494847045648    0.893667938781   -1.659939169247
              50 H      0.961435546807    1.079414116650   -1.959780631233
              51 H      1.576841327098   -0.952137781736    1.785909971365
              52 H     -0.878084641068   -1.139507816120    2.090892297167
              53 H      3.431822576324    4.779010655012   -0.119005682614
              54 H     11.049471844311   -1.952584977964   -0.960616449513
              55 H      9.286848111661   -3.970627248562   -0.781068357180
              56 Zn     6.357842221795    0.408209049075   -0.493881015550
              57 H      3.963181504829   -4.312242233740   -0.704287393654
              58 H      1.956477730481   -2.540496798178   -0.471342643923
              59 H      7.432613319547   -4.631143867414   -2.732037879704
              60 H      7.588222002216   -7.107887546157   -2.752479503031
              61 H      6.893974924645   -8.420756152013   -0.750444112497
              62 H      6.041101163114   -7.233972517710    1.269117948584
              63 H      5.885036295142   -4.757252352260    1.283642332726
              64 H     11.547683635891    1.738687245514    0.675226270402
              65 H     14.009565107354    1.896682944461    0.407461100403
              66 H     15.107283396647    0.972836930793   -1.631002867953
              67 H     13.719853416529   -0.107632030368   -3.397920182873
              68 H     11.258377120400   -0.263885637074   -3.125167299325
              69 H     10.651584555540    3.349290189901   -1.424570725855
              70 H      8.642323511924    5.121675646255   -1.220258960250
              71 H      4.805414519585    5.420847085630   -2.456537037037
              72 H      4.641037266510    7.898071166568   -2.463992820788
              73 H      5.753531056168    9.228881790219   -0.673814587396
              74 H      7.031592755529    8.061779690627    1.119675159254
              75 H      7.196088376911    5.584911244370    1.120343568811
              76 H      1.672857740670    2.759483741956    0.095428214647
              77 C      6.327948048072    0.382254912177    1.888211715498
              78 O      6.130910248344    0.297435800765    2.991938262939
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    79 
    Geometry Index:     42 
    Coordinates:
               0 C     -1.344891461277   -0.135302299185    0.234864658495
               1 C     -0.823297677640    0.489219949106   -0.898314469976
               2 C      0.555960695484    0.596330651894   -1.067260028852
               3 C      1.435901656244    0.077261088100   -0.106859897124
               4 C      0.900903992538   -0.549065816650    1.027992974724
               5 C     -0.478366828339   -0.652439144938    1.198268763452
               6 C      2.909013785410    0.179750610363   -0.290270000773
               7 C      3.476633220736    1.467865732253   -0.328050423877
               8 C      2.736203425718    2.690565198126   -0.122366347344
               9 C      3.628625239604    3.715206728178   -0.231717524350
              10 C      4.916845354292    3.120473496164   -0.501476220323
              11 C      6.109110402927    3.850982701154   -0.667145367515
              12 C      7.386410921113    3.283623870687   -0.835725321253
              13 N      7.685797321975    1.951652981515   -0.796481278090
              14 C      9.030619386312    1.833081183455   -1.003172996362
              15 C      9.759999775945    0.629587998616   -1.043303151160
              16 C      9.198175979455   -0.658149359206   -0.951251920563
              17 C      9.964793850616   -1.882118618608   -0.928271115691
              18 C      9.070226135947   -2.906387518166   -0.836718475793
              19 C      7.755038121181   -2.310895157543   -0.802851900528
              20 N      7.866355860341   -0.950123007389   -0.862835102098
              21 C      6.555131816520   -3.041045033494   -0.710462288921
              22 C      5.271182723333   -2.473066652421   -0.608820994565
              23 C      4.042041661100   -3.231670308105   -0.607046797294
              24 C      3.024180495585   -2.332842668723   -0.488035691163
              25 C      3.629299200719   -1.022998063781   -0.417829357558
              26 N      4.986536747841   -1.140438051868   -0.514171913162
              27 C      6.649016566856   -4.526680601829   -0.722860578574
              28 C      7.130569051611   -5.204028626539   -1.852064605119
              29 C      7.215940524770   -6.595159166123   -1.862445617738
              30 C      6.825174642564   -7.330356275357   -0.743010414658
              31 C      6.345892245637   -6.666236411717    0.386374531590
              32 C      6.256215811582   -5.275402606068    0.395726258969
              33 C     11.236351404835    0.725990137576   -1.206383961424
              34 C     12.025715633374    1.335808109292   -0.221162851760
              35 C     13.408563106957    1.422297781360   -0.372392926090
              36 C     14.023184518343    0.904343186593   -1.512515887127
              37 C     13.246804314473    0.298295160363   -2.500523021273
              38 C     11.864401779894    0.208141568338   -2.348148649466
              39 C      9.606032525400    3.142353313968   -1.206553221768
              40 C      8.586770709199    4.041486443548   -1.102970629784
              41 C      6.011028415839    5.336071897699   -0.667768860261
              42 C      5.291616409960    6.002602458541   -1.670024612273
              43 C      5.201578187495    7.393360583528   -1.673534017371
              44 C      5.825784427043    8.138391939891   -0.672721408362
              45 C      6.542376039039    7.485152579242    0.330335566259
              46 C      6.636980087723    6.094567072245    0.331631679669
              47 N      4.793148356110    1.760789563563   -0.549128337555
              48 H     -2.426351010793   -0.219097780707    0.367196539928
              49 H     -1.494784160655    0.892587172432   -1.660291574056
              50 H      0.961513193616    1.078395638427   -1.960084721266
              51 H      1.576835872341   -0.951496123864    1.786553102003
              52 H     -0.878076796151   -1.138918649281    2.091459930593
              53 H      3.431615256271    4.779082993586   -0.120192713907
              54 H     11.049546064985   -1.952719931657   -0.962382946322
              55 H      9.286888876187   -3.970895865373   -0.782659942870
              56 Zn     6.357676193323    0.407916285209   -0.494125459203
              57 H      3.963437292173   -4.312305076967   -0.703366420441
              58 H      1.956669539444   -2.540470882290   -0.470279359974
              59 H      7.431843821654   -4.631208961948   -2.732504769999
              60 H      7.587250135869   -7.107989160628   -2.753123197204
              61 H      6.893713811072   -8.420890442369   -0.750890878891
              62 H      6.041742934588   -7.234162353779    1.269096436440
              63 H      5.885851606001   -4.757452443996    1.283820441737
              64 H     11.548059462485    1.736125215668    0.676441637261
              65 H     14.009901294138    1.894184284124    0.408580213929
              66 H     15.107275484379    0.972849819398   -1.631195533625
              67 H     13.719572422900   -0.105280351996   -3.399312595557
              68 H     11.258059878146   -0.261682887989   -3.126444060503
              69 H     10.651968818327    3.349198783352   -1.422123207346
              70 H      8.642584671111    5.121628666572   -1.217889880797
              71 H      4.807034728512    5.420600257923   -2.457818873327
              72 H      4.642652315509    7.897863778156   -2.465537637507
              73 H      5.753515927237    9.228730271384   -0.674407366770
              74 H      7.029910369166    8.061731794288    1.120318549278
              75 H      7.194393853338    5.584867821042    1.121288840332
              76 H      1.672604300666    2.759520961365    0.094544496873
              77 C      6.327870553468    0.386120501134    1.889099471631
              78 O      6.129727728310    0.303630071134    2.992819231340
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    79 
    Geometry Index:     43 
    Coordinates:
               0 C     -1.344975183535   -0.135283578283    0.234370815616
               1 C     -0.822963021647    0.489082358345   -0.898700140813
               2 C      0.556354622198    0.596137806100   -1.067169119957
               3 C      1.435949219501    0.077175718550   -0.106383659157
               4 C      0.900521064481   -0.548992844250    1.028357899106
               5 C     -0.478810268513   -0.652320167507    1.198150328910
               6 C      2.909099825430    0.179631176199   -0.289313398465
               7 C      3.476659628023    1.467785396182   -0.327482864977
               8 C      2.736120634954    2.690528061119   -0.122490174400
               9 C      3.628553057131    3.715169953595   -0.231994946174
              10 C      4.916853493215    3.120349652734   -0.501107604396
              11 C      6.109214737622    3.850823376053   -0.666469611462
              12 C      7.386601774708    3.283403781840   -0.834297250863
              13 N      7.685930506436    1.951393662164   -0.795147500036
              14 C      9.030811645287    1.832881143397   -1.001590454688
              15 C      9.760160097271    0.629365081288   -1.042471017142
              16 C      9.198290315927   -0.658403262169   -0.950941476394
              17 C      9.964865469571   -1.882398897798   -0.928909534280
              18 C      9.070280720563   -2.906677277219   -0.837420737083
              19 C      7.755137226558   -2.311135608484   -0.802692531327
              20 N      7.866509259610   -0.950350940610   -0.862027275289
              21 C      6.555231522207   -3.041290733381   -0.709982415810
              22 C      5.271329465174   -2.473245548742   -0.607590979273
              23 C      4.042185911202   -3.231775545411   -0.605963357208
              24 C      3.024350049177   -2.332911814748   -0.486761323032
              25 C      3.629500335474   -1.023135313273   -0.416345343499
              26 N      4.986778228738   -1.140604129458   -0.512478506224
              27 C      6.649040055087   -4.526898286143   -0.723117945780
              28 C      7.130389001046   -5.203726375843   -1.852728385869
              29 C      7.215696752332   -6.594855308956   -1.863792201971
              30 C      6.825054088888   -7.330581599164   -0.744668490341
              31 C      6.345950466962   -6.666994409188    0.385108756637
              32 C      6.256349851910   -5.276165931488    0.395156461394
              33 C     11.236446930093    0.725741630751   -1.206106164135
              34 C     12.026256815505    1.334632510225   -0.220649811578
              35 C     13.409040914491    1.421242321635   -0.372410025592
              36 C     14.023136645295    0.904331063328   -1.513292434199
              37 C     13.246314553930    0.299191598876   -2.501500637698
              38 C     11.863974604435    0.208915658449   -2.348606172074
              39 C      9.606345528188    3.142173921204   -1.204329623909
              40 C      8.587057471527    4.041314074099   -1.100853792645
              41 C      6.010979059317    5.335889541645   -0.667879093373
              42 C      5.292080631781    6.001778286960   -1.670924025713
              43 C      5.201879955150    7.392523256308   -1.675264713275
              44 C      5.825441639250    8.138189131079   -0.674529159772
              45 C      6.541520272703    7.485597174560    0.329317785878
              46 C      6.636262479706    6.095022339417    0.331464256372
              47 N      4.793200068538    1.760668301543   -0.548353718199
              48 H     -2.426485220642   -0.219022702910    0.366323876535
              49 H     -1.494167294412    0.892366971802   -1.660969663815
              50 H      0.962235223664    1.078059323761   -1.959922842971
              51 H      1.576179440959   -0.951335457390    1.787208275180
              52 H     -0.878863971733   -1.138673253359    2.091255435579
              53 H      3.431470403082    4.779083662741   -0.120939535586
              54 H     11.049600543729   -1.953020377902   -0.963558432054
              55 H      9.286934940534   -3.971213836871   -0.783954468637
              56 Zn     6.357630431990    0.407522947190   -0.493140461088
              57 H      3.963516960787   -4.312379493434   -0.702554285697
              58 H      1.956829664077   -2.540497491280   -0.469132986371
              59 H      7.431540554355   -4.630505270655   -2.732947647730
              60 H      7.586855130661   -7.107271753847   -2.754771120361
              61 H      6.893543583560   -8.421115068470   -0.753100567054
              62 H      6.041898697156   -7.235344246219    1.267590538528
              63 H      5.886163033949   -4.758635452202    1.283568007363
              64 H     11.549000673935    1.734147351482    0.677522952109
              65 H     14.010734313246    1.892413807819    0.408720468823
              66 H     15.107174713424    0.972937241815   -1.632405257833
              67 H     13.718699589272   -0.103576837453   -3.400853593927
              68 H     11.257273756233   -0.260197581613   -3.127053203324
              69 H     10.652359862441    3.349047137918   -1.419478501095
              70 H      8.642946054633    5.121480782316   -1.215488358652
              71 H      4.808004625145    5.419269627562   -2.458658301302
              72 H      4.643341178954    7.896519441948   -2.467863857485
              73 H      5.753059138993    9.228518831227   -0.676883479324
              74 H      7.028542567290    8.062682327828    1.119246903047
              75 H      7.193268870681    5.585834978499    1.121739118166
              76 H      1.672465583278    2.759553692865    0.094121399041
              77 C      6.327762162566    0.390260064831    1.891173388011
              78 O      6.129607665295    0.311212226470    2.995151516086
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    79 
    Geometry Index:     44 
    Coordinates:
               0 C     -1.345184475186   -0.135321979813    0.233597673943
               1 C     -0.822510346022    0.488934655545   -0.899235852988
               2 C      0.556892100864    0.595923154064   -1.066936317187
               3 C      1.435973530264    0.077026366689   -0.105613364361
               4 C      0.899852540031   -0.549029691781    1.028858955339
               5 C     -0.479571476749   -0.652308137795    1.197892398940
               6 C      2.909180876062    0.179414072888   -0.287883619959
               7 C      3.476739592334    1.467590363364   -0.326403205082
               8 C      2.736059698233    2.690399925953   -0.122304283241
               9 C      3.628502420243    3.715028766348   -0.232002007746
              10 C      4.916917581390    3.120103466780   -0.500247680626
              11 C      6.109368256311    3.850569321797   -0.665254593141
              12 C      7.386874129328    3.283106154634   -0.831997236501
              13 N      7.686173107182    1.951075145610   -0.792561486929
              14 C      9.031073560518    1.832571458421   -0.998890624047
              15 C      9.760354286263    0.629007091094   -1.040670941220
              16 C      9.198380445814   -0.658760072563   -0.949811884853
              17 C      9.964862003691   -1.882835559296   -0.929257316406
              18 C      9.070250584504   -2.907102853818   -0.838030505254
              19 C      7.755151497711   -2.311475216702   -0.802050047506
              20 N      7.866641365167   -0.950663765286   -0.860232484705
              21 C      6.555251085720   -3.041673932716   -0.709252886666
              22 C      5.271404489918   -2.473553608721   -0.605973357399
              23 C      4.042220464968   -3.231971090148   -0.604745750322
              24 C      3.024450141518   -2.333064630422   -0.485212309781
              25 C      3.629677234371   -1.023381195266   -0.414278172946
              26 N      4.986998395833   -1.140926763053   -0.510047475347
              27 C      6.648967191780   -4.527234866519   -0.723635882803
              28 C      7.130302177101   -5.203101235527   -1.853858465304
              29 C      7.215568000069   -6.594210423368   -1.866191303375
              30 C      6.824862426646   -7.330956887386   -0.747759443521
              31 C      6.345730592049   -6.668374305497    0.382596103771
              32 C      6.256201461676   -5.277561092208    0.393912012295
              33 C     11.236520046237    0.725318834091   -1.205281770860
              34 C     12.027143095295    1.333114403590   -0.219761488833
              35 C     13.409803218116    1.419879388662   -0.372480830107
              36 C     14.023002696285    0.904226119865   -1.514425899483
              37 C     13.245396750275    0.300169519040   -2.502669302254
              38 C     11.863178877257    0.209727549839   -2.348797994503
              39 C      9.606704172373    3.141843796077   -1.201415088600
              40 C      8.587397235326    4.041004377862   -1.098202140268
              41 C      6.010875418131    5.335594641798   -0.667987129845
              42 C      5.292658065014    6.000362987887   -1.672270438792
              43 C      5.202175028303    7.391076653473   -1.678092035527
              44 C      5.824797086122    8.137893886973   -0.677633351895
              45 C      6.540200898422    7.486447031566    0.327443494412
              46 C      6.635215928065    6.095897988422    0.331060266534
              47 N      4.793340541375    1.760409769646   -0.546901580440
              48 H     -2.426771132794   -0.219003584089    0.364948368730
              49 H     -1.493270724286    0.892172459752   -1.661920561948
              50 H      0.963282401626    1.077712007027   -1.959531327069
              51 H      1.575098929460   -0.951322513555    1.788106020287
              52 H     -0.880168288821   -1.138565330748    2.090804808258
              53 H      3.431314898132    4.778980896385   -0.121510452509
              54 H     11.049568362141   -1.953535266282   -0.964579938978
              55 H      9.286882107236   -3.971686603413   -0.785509549037
              56 Zn     6.357553140157    0.406874381485   -0.490897610557
              57 H      3.963408294223   -4.312516517682   -0.701837997026
              58 H      1.956917764161   -2.540592340212   -0.467829042468
              59 H      7.431453168561   -4.629117886943   -2.733579690002
              60 H      7.586733127487   -7.105824946771   -2.757627581577
              61 H      6.893316893147   -8.421483364533   -0.757198690057
              62 H      6.041626606076   -7.237532817923    1.264537014423
              63 H      5.886055031775   -4.760817124251    1.282801063330
              64 H     11.550556046790    1.731643278530    0.679203399161
              65 H     14.012124859155    1.890190799623    0.408683146055
              66 H     15.106943836653    0.972960322923   -1.634349292979
              67 H     13.717094890096   -0.101621953146   -3.402819908252
              68 H     11.255872712269   -0.258524931682   -3.127294764698
              69 H     10.652772359086    3.348724238189   -1.416283014490
              70 H      8.643380980880    5.121162302737   -1.212860324147
              71 H      4.809327090596    5.416968201708   -2.459808588038
              72 H      4.644156141286    7.894152867606   -2.471642058533
              73 H      5.752198494587    9.228206199038   -0.681165100916
              74 H      7.026483147974    8.064431046378    1.117171756702
              75 H      7.191683833595    5.587620378216    1.122302227364
              76 H      1.672339772783    2.759527182969    0.093956595877
              77 C      6.328698566729    0.396930500501    1.894392449799
              78 O      6.133423693040    0.324990534072    2.999369288684
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    79 
    Geometry Index:     45 
    Coordinates:
               0 C     -1.345375899276   -0.135302120347    0.233253613209
               1 C     -0.822227528174    0.489132455438   -0.899275778698
               2 C      0.557231249190    0.596033737001   -1.066439837990
               3 C      1.435966092346    0.076897336459   -0.104895473486
               4 C      0.899343679820   -0.549312411665    1.029242564660
               5 C     -0.480146122705   -0.652527942772    1.197756108176
               6 C      2.909210261284    0.179195014617   -0.286775995734
               7 C      3.476861128473    1.467342428558   -0.325339924159
               8 C      2.736119066745    2.690203156307   -0.121731932485
               9 C      3.628561218783    3.714807977383   -0.231594387562
              10 C      4.917030329391    3.119821797957   -0.499393348815
              11 C      6.109465256174    3.850328701806   -0.664406457595
              12 C      7.387030009948    3.282890793961   -0.830585065281
              13 N      7.686364738394    1.950888658646   -0.790515207192
              14 C      9.031199960067    1.832320568301   -0.997056181693
              15 C      9.760417534636    0.628711344235   -1.039138374276
              16 C      9.198339345630   -0.659011252065   -0.948574490301
              17 C      9.964735111332   -1.883169682769   -0.928930408426
              18 C      9.070095291657   -2.907408993107   -0.838062219129
              19 C      7.755006805104   -2.311717007217   -0.801388995598
              20 N      7.866605536012   -0.950879697659   -0.858668912799
              21 C      6.555116527980   -3.041985774010   -0.708900199513
              22 C      5.271291937509   -2.473851313546   -0.605204600760
              23 C      4.042038830228   -3.232176808210   -0.604441086560
              24 C      3.024345446439   -2.333245312320   -0.484553910140
              25 C      3.629671835753   -1.023630673787   -0.412998134161
              26 N      4.986998647574   -1.141269403082   -0.508543812158
              27 C      6.648793665886   -4.527508946230   -0.724272725124
              28 C      7.130380671100   -5.202551493544   -1.854914477112
              29 C      7.215668671448   -6.593633825107   -1.868327990883
              30 C      6.824698514192   -7.331274366867   -0.750566579222
              31 C      6.345284133222   -6.669559764454    0.380174412462
              32 C      6.255767316297   -5.278762016250    0.392555200592
              33 C     11.236504554105    0.724986284941   -1.204302252740
              34 C     12.027566346657    1.332641106903   -0.219015365209
              35 C     13.410140382123    1.419551166973   -0.372297031714
              36 C     14.022892338050    0.904180553390   -1.514622933847
              37 C     13.244883011907    0.300276512544   -2.502637754498
              38 C     11.862744422797    0.209704672878   -2.348181928893
              39 C      9.606843972543    3.141537434492   -1.200012061005
              40 C      8.587535923810    4.040720365408   -1.097095974973
              41 C      6.010771351551    5.335321588933   -0.668145661201
              42 C      5.292499878410    5.999177885411   -1.673014335054
              43 C      5.201769414512    7.389859802743   -1.680000223717
              44 C      5.824231021697    8.137635725605   -0.680154596844
              45 C      6.539713522102    7.487127697014    0.325477996716
              46 C      6.634954406458    6.096602466834    0.330247652412
              47 N      4.793500438716    1.760103834752   -0.545698255697
              48 H     -2.427016375866   -0.218923556821    0.364190697150
              49 H     -1.492673235459    0.892566251234   -1.662133758482
              50 H      0.963983345968    1.077936203674   -1.958810735377
              51 H      1.574309806810   -0.951789632947    1.788645496357
              52 H     -0.881132628179   -1.138911850971    2.090423988595
              53 H      3.431339220307    4.778789052329   -0.121427461380
              54 H     11.049429093075   -1.953935686779   -0.964523949491
              55 H      9.286666538495   -3.972032161693   -0.786182770627
              56 Zn     6.357464107663    0.406332450409   -0.488857347169
              57 H      3.963095815139   -4.312665583846   -0.702053027775
              58 H      1.956793796802   -2.540697679884   -0.467378928696
              59 H      7.431704087225   -4.627903281268   -2.734143144071
              60 H      7.587050025006   -7.104541944397   -2.760079258078
              61 H      6.893165001186   -8.421791963788   -0.760850567846
              62 H      6.040968177543   -7.239419825970    1.261588652530
              63 H      5.885446546692   -4.762697782327    1.281769828593
              64 H     11.551288914624    1.730952391683    0.680213160601
              65 H     14.012785020786    1.889751542822    0.408683689525
              66 H     15.106770871996    0.973019285377   -1.635044599601
              67 H     13.716218507652   -0.101291544051   -3.403077989489
              68 H     11.255148488157   -0.258416346064   -3.126537659395
              69 H     10.652909455025    3.348368112417   -1.414940608094
              70 H      8.643544226226    5.120839414791   -1.212127021228
              71 H      4.809289539207    5.415059519922   -2.460094717566
              72 H      4.643684687921    7.892166955161   -2.473991195428
              73 H      5.751441473462    9.227930644518   -0.684609692280
              74 H      7.025884049614    8.065848851231    1.114734576094
              75 H      7.191496983911    5.589076241883    1.121925203400
              76 H      1.672374833537    2.759370655888    0.094388874458
              77 C      6.330640293715    0.402138073408    1.896640304255
              78 O      6.139570083861    0.336962929576    3.002761294530
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    79 
    Geometry Index:     46 
    Coordinates:
               0 C     -1.345682759386   -0.135440692482    0.233331804900
               1 C     -0.821941922650    0.489387696488   -0.898731592403
               2 C      0.557581366922    0.596175680916   -1.065219649713
               3 C      1.435906848764    0.076575099913   -0.103494884045
               4 C      0.898652806471   -0.550003802805    1.030113468746
               5 C     -0.480919558106   -0.653137925982    1.197986660931
               6 C      2.909198740630    0.178722901435   -0.284969238220
               7 C      3.477073427106    1.466784211149   -0.323389404137
               8 C      2.736309574043    2.689714234421   -0.120215087563
               9 C      3.628726841108    3.714271975028   -0.230422000271
              10 C      4.917223071448    3.119231018885   -0.497911033541
              11 C      6.109535272910    3.849848801727   -0.663296091523
              12 C      7.387154170600    3.282494862069   -0.828912305837
              13 N      7.686576237327    1.950579058445   -0.787472265030
              14 C      9.031256002926    1.831829496962   -0.994455205812
              15 C      9.760376575685    0.628146556539   -1.036429595210
              16 C      9.198112497592   -0.659461586991   -0.946150462755
              17 C      9.964347651050   -1.883778812843   -0.927749742111
              18 C      9.069639783769   -2.907953623615   -0.837721236265
              19 C      7.754556293464   -2.312152026098   -0.800262907476
              20 N      7.866347355515   -0.951259996123   -0.856028502452
              21 C      6.554676085537   -3.042560676255   -0.708762160380
              22 C      5.270867113646   -2.474463137438   -0.604676492076
              23 C      4.041459295011   -3.232622578710   -0.604830158622
              24 C      3.023931754387   -2.333659115557   -0.484164018158
              25 C      3.629477197468   -1.024161655252   -0.411323883647
              26 N      4.986777509694   -1.141994870279   -0.506580831601
              27 C      6.648300834006   -4.528034491090   -0.725829445351
              28 C      7.130421309885   -5.201652650212   -1.857151253684
              29 C      7.215749073957   -6.592684876883   -1.872431553782
              30 C      6.824230612160   -7.331868507466   -0.755854372666
              31 C      6.344242947280   -6.671649234371    0.375507232014
              32 C      6.254740989164   -5.280875741573    0.389717350238
              33 C     11.236381505040    0.724407022251   -1.202115858949
              34 C     12.027846944908    1.332327455303   -0.217279997809
              35 C     13.410312990843    1.419506427392   -0.371134292223
              36 C     14.022697210044    0.904144423286   -1.513681981480
              37 C     13.244341275716    0.300010951542   -2.501282929957
              38 C     11.862298486786    0.209194267953   -2.346206394275
              39 C      9.606857181444    3.140895616628   -1.198869025390
              40 C      8.587564665870    4.040130057806   -1.096592157126
              41 C      6.010543960759    5.334798762573   -0.668638187713
              42 C      5.291881858056    5.997190359626   -1.674246089585
              43 C      5.200789545803    7.387818259812   -1.683120328229
              44 C      5.823296592318    8.137150079015   -0.684455982879
              45 C      6.539200180237    7.488153991417    0.321855733736
              46 C      6.634800074468    6.097666798410    0.328470771221
              47 N      4.793767054694    1.759452594022   -0.543701691367
              48 H     -2.427388739043   -0.218995217437    0.363756871336
              49 H     -1.491997830275    0.893196032396   -1.661734460990
              50 H      0.964782473463    1.078344188024   -1.957244781002
              51 H      1.573285239321   -0.952857473617    1.789620465420
              52 H     -0.882396232325   -1.139818699636    2.090271903635
              53 H      3.431522940205    4.778291785256   -0.120609206057
              54 H     11.049028163347   -1.954642575906   -0.963507002946
              55 H      9.286036049184   -3.972656857210   -0.786857508159
              56 Zn     6.357171044687    0.405280131977   -0.485283375938
              57 H      3.962290957303   -4.312998301800   -0.703518698647
              58 H      1.956336449309   -2.540924790091   -0.467329699408
              59 H      7.432130187454   -4.625850079792   -2.735494653730
              60 H      7.587576877092   -7.102368821085   -2.764696359025
              61 H      6.892716995329   -8.422368796339   -0.767585807300
              62 H      6.039484875935   -7.242712233511    1.255989317257
              63 H      5.884023443492   -4.765982220605    1.279453031827
              64 H     11.551775642170    1.730646490925    0.682062097325
              65 H     14.013240158394    1.889909113303    0.409505476874
              66 H     15.106500768316    0.973179372231   -1.634649142444
              67 H     13.715344758183   -0.101529419788   -3.401909410602
              68 H     11.254488325640   -0.259066501030   -3.124317520254
              69 H     10.652867708236    3.347546102216   -1.414246305211
              70 H      8.643535572751    5.120136218688   -1.212722411473
              71 H      4.808645594438    5.411916056039   -2.460454825424
              72 H      4.642385684630    7.888873776658   -2.477678730039
              73 H      5.750211293704    9.227416443402   -0.690392760519
              74 H      7.025440708641    8.068060865826    1.110197868837
              75 H      7.191707556991    5.591369287607    1.120687576588
              76 H      1.672570832656    2.758879886163    0.095920933873
              77 C      6.336165022189    0.412276576764    1.900071284000
              78 O      6.155113952216    0.361569001384    3.008607101721
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    79 
    Geometry Index:     47 
    Coordinates:
               0 C     -1.345680822194   -0.135469542626    0.234160526060
               1 C     -0.821861431425    0.489496206931   -0.897801112113
               2 C      0.557667921095    0.596244081890   -1.064202894752
               3 C      1.435945847073    0.076483826073   -0.102507262881
               4 C      0.898613922382   -0.550232584272    1.030970671655
               5 C     -0.480973325933   -0.653334956122    1.198770535791
               6 C      2.909257725501    0.178529829213   -0.284005847627
               7 C      3.477314409595    1.466501834580   -0.322176069248
               8 C      2.736576743391    2.689455361450   -0.119071495384
               9 C      3.628944853831    3.713997374332   -0.229577688353
              10 C      4.917423181862    3.118969485377   -0.497152598115
              11 C      6.109559977299    3.849689907582   -0.663163542491
              12 C      7.387167432158    3.282421480602   -0.828901459436
              13 N      7.686632987300    1.950576299288   -0.786610033352
              14 C      9.031204589066    1.831662052769   -0.993868512721
              15 C      9.760263598291    0.627935073470   -1.035295372764
              16 C      9.197904326133   -0.659595944627   -0.945005638684
              17 C      9.964048403409   -1.883996504906   -0.926970319593
              18 C      9.069282406048   -2.908129389035   -0.837499253574
              19 C      7.754206689496   -2.312270567873   -0.799952717326
              20 N      7.866087218316   -0.951342778378   -0.855069618036
              21 C      6.554333410651   -3.042760308585   -0.709159857662
              22 C      5.270513053295   -2.474753627322   -0.605082837913
              23 C      4.041011130022   -3.232837466341   -0.605491309317
              24 C      3.023591726927   -2.333855716942   -0.484299991596
              25 C      3.629289139409   -1.024410391034   -0.410894121446
              26 N      4.986525858486   -1.142356692353   -0.506339675525
              27 C      6.647953615914   -4.528231893058   -0.726978269517
              28 C      7.130212270357   -5.201223051307   -1.858630769232
              29 C      7.215521709451   -6.592236616026   -1.874734010508
              30 C      6.823830815967   -7.332079348819   -0.758637925728
              31 C      6.343711363284   -6.672501548816    0.373034058420
              32 C      6.254246955450   -5.281731870191    0.388050029887
              33 C     11.236294064147    0.724241912077   -1.200710597364
              34 C     12.027501575107    1.332676579190   -0.215991061177
              35 C     13.409972276389    1.420028413400   -0.369611542397
              36 C     14.022666327333    0.904333516696   -1.511847688384
              37 C     13.244577889938    0.299714257405   -2.499368719913
              38 C     11.862524917395    0.208736312978   -2.344505563972
              39 C      9.606783523833    3.140622205937   -1.199317720163
              40 C      8.587513100750    4.039905934885   -1.097466343045
              41 C      6.010433934049    5.334627340410   -0.669263998127
              42 C      5.291193558733    5.996334021667   -1.674938510532
              43 C      5.199948528422    7.386937188998   -1.684663556810
              44 C      5.822881903635    8.136987756065   -0.686794167474
              45 C      6.539379196804    7.488690900969    0.319541466247
              46 C      6.635135281610    6.098216353598    0.326988948263
              47 N      4.794036271323    1.759134310861   -0.542609997889
              48 H     -2.427394708129   -0.219007225742    0.364528063486
              49 H     -1.491868529894    0.893435677042   -1.660778038434
              50 H      0.964934861843    1.078518544483   -1.956141986541
              51 H      1.573218680570   -0.953243395611    1.790421147365
              52 H     -0.882521930918   -1.140132809999    2.090959728931
              53 H      3.431772590603    4.778044397311   -0.119974032918
              54 H     11.048729353291   -1.954897828459   -0.962615689365
              55 H      9.285527514430   -3.972885579337   -0.787088286668
              56 Zn     6.357050987541    0.404857358332   -0.483819569970
              57 H      3.961730456316   -4.313161278288   -0.704684038575
              58 H      1.955969417615   -2.540992224672   -0.467409430518
              59 H      7.432059007417   -4.624913334103   -2.736596784059
              60 H      7.587463065141   -7.101394375699   -2.767251185836
              61 H      6.892292368522   -8.422573518634   -0.771002335361
              62 H      6.038811598043   -7.244072832564    1.253137508911
              63 H      5.883411152890   -4.767338659062    1.278029355439
              64 H     11.551133094187    1.731286219273    0.683070056454
              65 H     14.012695149321    1.890835485512    0.410942342281
              66 H     15.106477364247    0.973497277286   -1.632663058211
              67 H     13.715791764900   -0.102064556707   -3.399778883420
              68 H     11.254954193727   -0.259878257320   -3.122591751705
              69 H     10.652754652856    3.347108889730   -1.415062241589
              70 H      8.643425285675    5.119835172393   -1.214371712945
              71 H      4.807627322012    5.410531096194   -2.460550765993
              72 H      4.641090599803    7.887409165256   -2.479271458264
              73 H      5.749664753579    9.227240841133   -0.693389068918
              74 H      7.025981094888    8.069139712307    1.107261640484
              75 H      7.192543075205    5.592503940446    1.119231061326
              76 H      1.672851675062    2.758564759908    0.097148245295
              77 C      6.339729950820    0.414722499492    1.901297707158
              78 O      6.163005087062    0.370537820036    3.010800897976
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    79 
    Geometry Index:     48 
    Coordinates:
               0 C     -1.345140330841   -0.135377832833    0.236727774677
               1 C     -0.821826789151    0.489360884002   -0.895596374932
               2 C      0.557635749982    0.596178030889   -1.062560853536
               3 C      1.436294349573    0.076722010387   -0.101071920220
               4 C      0.899514450882   -0.549792576261    1.032755632641
               5 C     -0.480013182288   -0.652954959864    1.201115708115
               6 C      2.909601911456    0.178619907079   -0.283210127949
               7 C      3.477985800944    1.466405468812   -0.320833955657
               8 C      2.737342385310    2.689350109696   -0.117504078772
               9 C      3.629585633221    3.713901891014   -0.228518146747
              10 C      4.917992102994    3.118984860282   -0.496635750770
              11 C      6.109741228353    3.849922862790   -0.664011519574
              12 C      7.387275654722    3.282829115451   -0.830666364113
              13 N      7.686736680095    1.951089385079   -0.787484915944
              14 C      9.031170309939    1.831868024059   -0.995008692682
              15 C      9.760110891766    0.628065449151   -1.035080659039
              16 C      9.197640210441   -0.659360436168   -0.944532281830
              17 C      9.963692085326   -1.883827575154   -0.926191576600
              18 C      9.068835735305   -2.907903587544   -0.837333734139
              19 C      7.753778260305   -2.312001214032   -0.800406506782
              20 N      7.865703193339   -0.951026135946   -0.855342098668
              21 C      6.553938019092   -3.042594445354   -0.710400965345
              22 C      5.270069025209   -2.474827983771   -0.606697685640
              23 C      4.040472039529   -3.232888250472   -0.606618100221
              24 C      3.023180282332   -2.333879301367   -0.484835129983
              25 C      3.629071415512   -1.024441002480   -0.411470210131
              26 N      4.986136181898   -1.142499784730   -0.507943372781
              27 C      6.647622327362   -4.528114213168   -0.728473395805
              28 C      7.129562582746   -5.200884313573   -1.860378765559
              29 C      7.214751486820   -6.591901574421   -1.876800625482
              30 C      6.823262799932   -7.331935185365   -0.760744536940
              31 C      6.343509224905   -6.672546087110    0.371181144683
              32 C      6.254162860207   -5.281757194314    0.386508649812
              33 C     11.236306057232    0.724459241663   -1.199179816306
              34 C     12.026415940451    1.333797966257   -0.214190686792
              35 C     13.409021745968    1.421253987569   -0.366528498068
              36 C     14.022928500967    0.904781310559   -1.507752407019
              37 C     13.245906883758    0.299295176551   -2.495601474657
              38 C     11.863717695790    0.208211292091   -2.342012554691
              39 C      9.606742692953    3.140671434128   -1.201923777491
              40 C      8.587544575754    4.040064234340   -1.100555451546
              41 C      6.010479814057    5.334868300391   -0.670576203869
              42 C      5.290216763215    5.996147671365   -1.675828367976
              43 C      5.198803607779    7.386731287609   -1.685958719722
              44 C      5.822557617551    8.137206201792   -0.688904968545
              45 C      6.540077722922    7.489330147727    0.316957263255
              46 C      6.636033622859    6.098859186971    0.324794030221
              47 N      4.794762217251    1.759036852434   -0.541585164539
              48 H     -2.426795178624   -0.218993058906    0.367543859227
              49 H     -1.492175277945    0.893059605190   -1.658402084646
              50 H      0.964537840149    1.078294416406   -1.954751780274
              51 H      1.574464049645   -0.952652845106    1.791978557722
              52 H     -0.881169567904   -1.139616545368    2.093557025405
              53 H      3.432470630518    4.777980873074   -0.119138211489
              54 H     11.048388330837   -1.954737650221   -0.961303800341
              55 H      9.284845256146   -3.972716710637   -0.787033399993
              56 Zn     6.357230436017    0.404945737834   -0.483765252989
              57 H      3.961106679639   -4.313204460690   -0.705885750622
              58 H      1.955536151246   -2.540869972588   -0.467246282793
              59 H      7.431289765043   -4.624394341547   -2.738270923200
              60 H      7.586427791354   -7.100901562587   -2.769517614454
              61 H      6.891604802120   -8.422434327707   -0.773343844929
              62 H      6.038758135597   -7.244252097744    1.251249864145
              63 H      5.883516478109   -4.767504733935    1.276649224196
              64 H     11.549026888990    1.733058833517    0.684045469475
              65 H     14.010917241629    1.892765796294    0.414239309222
              66 H     15.106846149706    0.974022624766   -1.627546599536
              67 H     13.718028858697   -0.103059816267   -3.395278063325
              68 H     11.257009031013   -0.261061549246   -3.120370571696
              69 H     10.652652380244    3.346866893361   -1.418277628887
              70 H      8.643354873365    5.119889724958   -1.218507627317
              71 H      4.805999316972    5.410047241589   -2.460814334920
              72 H      4.639156896701    7.886841541709   -2.480239920337
              73 H      5.749173531532    9.227445848712   -0.695783933569
              74 H      7.027348387702    8.070083471495    1.104039639950
              75 H      7.194276484492    5.593537866077    1.116697130582
              76 H      1.673656221445    2.758302268122    0.098955547641
              77 C      6.341647626847    0.408133502360    1.900740822745
              78 O      6.162040752992    0.364936790871    3.009825408663
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    79 
    Geometry Index:     49 
    Coordinates:
               0 C     -1.344691227646   -0.136044171567    0.238829678473
               1 C     -0.821811294479    0.488878055233   -0.893581651416
               2 C      0.557606336625    0.595830188726   -1.060985846245
               3 C      1.436545829167    0.076302510160   -0.099837782144
               4 C      0.900255531805   -0.550446510309    1.034091307538
               5 C     -0.479225360732   -0.653706848924    1.202872821458
               6 C      2.909867777333    0.178148987704   -0.282336448948
               7 C      3.478415918417    1.465838856421   -0.319491668726
               8 C      2.737915259227    2.688745031396   -0.115616048924
               9 C      3.630064949809    3.713318264997   -0.227092362951
              10 C      4.918326845847    3.118490753241   -0.496039091349
              11 C      6.109783052976    3.849547757734   -0.664606570390
              12 C      7.387225670330    3.282506266174   -0.832127540222
              13 N      7.686601563478    1.950814363771   -0.788487168036
              14 C      9.031012202701    1.831436638677   -0.995832525919
              15 C      9.759920920019    0.627619081680   -1.034581820713
              16 C      9.197426303708   -0.659728428006   -0.943557974320
              17 C      9.963444376613   -1.884183126173   -0.924800224418
              18 C      9.068506874350   -2.908264317583   -0.836604039852
              19 C      7.753487806942   -2.312362144769   -0.800319689140
              20 N      7.865389331969   -0.951325399224   -0.855023411475
              21 C      6.553633070526   -3.043040536656   -0.711430126278
              22 C      5.269716752542   -2.475474281536   -0.608058778842
              23 C      4.040008755516   -3.233384123912   -0.608426187158
              24 C      3.022849132495   -2.334332149900   -0.485870359275
              25 C      3.628958464016   -1.024998759557   -0.411739109454
              26 N      4.985938395831   -1.143208624606   -0.508460360175
              27 C      6.647347112316   -4.528610505685   -0.730337331496
              28 C      7.129385288303   -5.200794843831   -1.862504549638
              29 C      7.214444442110   -6.591827822829   -1.879575332670
              30 C      6.822768920522   -7.332336165793   -0.763903110059
              31 C      6.342976151554   -6.673468524183    0.368304086931
              32 C      6.253724424509   -5.282662676186    0.384295787035
              33 C     11.236264270007    0.724104590202   -1.197741977900
              34 C     12.025592811722    1.333875896751   -0.212473750599
              35 C     13.408301562215    1.421433924729   -0.364022015201
              36 C     14.022963831363    0.904663802958   -1.504681605818
              37 C     13.246650896433    0.298743162545   -2.492839368049
              38 C     11.864373127524    0.207530231219   -2.340060630275
              39 C      9.606639307338    3.140121622436   -1.203621734248
              40 C      8.587488000865    4.039597952049   -1.102660168406
              41 C      6.010468069231    5.334513774297   -0.671494714688
              42 C      5.289509804227    5.995509419891   -1.676440331799
              43 C      5.198092388323    7.386094713445   -1.686853170002
              44 C      5.822494720797    8.136799335687   -0.690371517309
              45 C      6.540674578813    7.489177894946    0.315166126681
              46 C      6.636677915992    6.098692853257    0.323291743019
              47 N      4.795169404708    1.758487583928   -0.540828398842
              48 H     -2.426297216419   -0.219767704031    0.369992933543
              49 H     -1.492445724345    0.892613579731   -1.656117271156
              50 H      0.964195208777    1.078110498468   -1.953228157729
              51 H      1.575449966313   -0.953444001417    1.793015482297
              52 H     -0.880028677589   -1.140554960754    2.095372414279
              53 H      3.433054398900    4.777416919171   -0.117712790037
              54 H     11.048158131799   -1.955036187317   -0.959490384219
              55 H      9.284357311222   -3.973122796076   -0.786498646962
              56 Zn     6.356947737715    0.403968582147   -0.483518954648
              57 H      3.960554080106   -4.313624014006   -0.708493709930
              58 H      1.955164699595   -2.541117486660   -0.468208842547
              59 H      7.431322414686   -4.623874218173   -2.740041257972
              60 H      7.586169028626   -7.100435124279   -2.772496122644
              61 H      6.891005506787   -8.422837437950   -0.777002424232
              62 H      6.038085459207   -7.245538272491    1.248089058447
              63 H      5.882965891774   -4.768818636032    1.274619684659
              64 H     11.547581650398    1.733455066160    0.685289449684
              65 H     14.009657692013    1.893297982697    0.416949629839
              66 H     15.106949430738    0.974018624944   -1.623794177600
              67 H     13.719348328623   -0.103831602132   -3.392115727645
              68 H     11.258206910841   -0.262079635019   -3.118631504590
              69 H     10.652545122298    3.346086040083   -1.420238225849
              70 H      8.643214126115    5.119358333524   -1.221264313649
              71 H      4.804787345508    5.409228759487   -2.460975367566
              72 H      4.637929685508    7.886000421501   -2.480899574239
              73 H      5.749094823617    9.227037309510   -0.697446384804
              74 H      7.028458583278    8.070108021571    1.101800410460
              75 H      7.195477100489    5.593638240180    1.114966405153
              76 H      1.674312574715    2.757584323258    0.101287515406
              77 C      6.343700331234    0.417190299235    1.901489896127
              78 O      6.162978809216    0.389657521641    3.010899900363
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    79 
    Geometry Index:     50 
    Coordinates:
               0 C     -1.344119949809   -0.136860984061    0.239216510481
               1 C     -0.821161584809    0.488029171273   -0.893144231160
               2 C      0.558300759726    0.595127537779   -1.060366729201
               3 C      1.437029173526    0.075733835658   -0.099034434906
               4 C      0.900737952295   -0.551054543891    1.034889651646
               5 C     -0.478777767263   -0.654405522302    1.203446787557
               6 C      2.910465400918    0.177530424692   -0.281097477585
               7 C      3.479077148814    1.465171739111   -0.317673393860
               8 C      2.738580989939    2.687999797515   -0.113645982515
               9 C      3.630638200755    3.712667414493   -0.225366272249
              10 C      4.918863565162    3.117965762989   -0.494603732636
              11 C      6.110090637046    3.849119973448   -0.664110107880
              12 C      7.387460218148    3.282049739858   -0.832339416348
              13 N      7.686594293396    1.950315118896   -0.789232798524
              14 C      9.031099338758    1.830919585773   -0.996128112255
              15 C      9.759956906481    0.627104400490   -1.034429649655
              16 C      9.197541119156   -0.660254884751   -0.943001594889
              17 C      9.963600472586   -1.884598039869   -0.924259983382
              18 C      9.068635606370   -2.908767175223   -0.836271840354
              19 C      7.753695585431   -2.312932373886   -0.800053728614
              20 N      7.865474020417   -0.951828847665   -0.854592102622
              21 C      6.553828629826   -3.043682538398   -0.711751778390
              22 C      5.269863348678   -2.476307990169   -0.608364822762
              23 C      4.040100266075   -3.234038824663   -0.609131482695
              24 C      3.023012470559   -2.334902488603   -0.486118525650
              25 C      3.629291071036   -1.025720290528   -0.411306098157
              26 N      4.986243261712   -1.144048624247   -0.508003573412
              27 C      6.647583942067   -4.529300912996   -0.731528677263
              28 C      7.129611047515   -5.200959253500   -1.863930522546
              29 C      7.214479805484   -6.592033860000   -1.881483382976
              30 C      6.822688460015   -7.332865306539   -0.766098410297
              31 C      6.342974988731   -6.674418060936    0.366392872649
              32 C      6.253856416194   -5.283592781420    0.382923614516
              33 C     11.236376903226    0.723608384383   -1.197550055935
              34 C     12.025649291419    1.332670276905   -0.211892038860
              35 C     13.408389840668    1.420245063701   -0.363575934038
              36 C     14.022876146074    0.904240511192   -1.504641031952
              37 C     13.246498419962    0.298986849363   -2.493167447960
              38 C     11.864219442549    0.207702742743   -2.340313814117
              39 C      9.606919235798    3.139590778194   -1.203418546084
              40 C      8.587815376786    4.039143976208   -1.102441801085
              41 C      6.010659420345    5.334106240474   -0.671509206938
              42 C      5.289770459726    5.994757702872   -1.676694321791
              43 C      5.198427018931    7.385361907650   -1.687515016040
              44 C      5.822813204938    8.136289044980   -0.691202041896
              45 C      6.540887727487    7.488957978400    0.314584085968
              46 C      6.636851100993    6.098448026312    0.323160484320
              47 N      4.795874500584    1.757922846964   -0.539099079838
              48 H     -2.425739601713   -0.220684203680    0.370225379931
              49 H     -1.491726054981    0.891642383998   -1.655807535420
              50 H      0.964979730985    1.077423453630   -1.952555813462
              51 H      1.575789667698   -0.954024750514    1.793942136098
              52 H     -0.879619450812   -1.141273697537    2.095918602281
              53 H      3.433465654614    4.776759840307   -0.116222998762
              54 H     11.048310172761   -1.955444682528   -0.959130277435
              55 H      9.284600019486   -3.973623811217   -0.786515443777
              56 Zn     6.356965705992    0.402618684014   -0.483300563848
              57 H      3.960495230186   -4.314209506047   -0.709848783077
              58 H      1.955317809169   -2.541642541851   -0.468563841293
              59 H      7.431708635620   -4.623697655545   -2.741184659591
              60 H      7.586158558844   -7.100364136604   -2.774581118618
              61 H      6.890778991466   -8.423373185045   -0.779591141979
              62 H      6.038016299149   -7.246749684627    1.245984068992
              63 H      5.883095745832   -4.770075154822    1.273422111958
              64 H     11.547784458023    1.731771896194    0.686153816669
              65 H     14.009823836210    1.891586584002    0.417652619993
              66 H     15.106859427742    0.973684537823   -1.623743408121
              67 H     13.719088205761   -0.102998992915   -3.392764139995
              68 H     11.257937843024   -0.261413349721   -3.119082475381
              69 H     10.652874126558    3.345551836687   -1.419815595243
              70 H      8.643647437805    5.118924993773   -1.220811169736
              71 H      4.805080938128    5.408262355337   -2.461084786071
              72 H      4.638348224175    7.885067649113   -2.481747494086
              73 H      5.749496272405    9.226533492351   -0.698592906664
              74 H      7.028659473410    8.070091008641    1.101076611622
              75 H      7.195609563239    5.593681494042    1.115033126005
              76 H      1.674977433525    2.756898473457    0.103237788919
              77 C      6.340144456344    0.429008502835    1.903544976691
              78 O      6.147808304935    0.422186637783    3.011362105583
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    79 
    Geometry Index:     51 
    Coordinates:
               0 C     -1.343583085972   -0.137233507489    0.237177028110
               1 C     -0.820289472509    0.487642829502   -0.894993199688
               2 C      0.559258854448    0.594743860783   -1.061819053212
               3 C      1.437558684606    0.075289933583   -0.100221796262
               4 C      0.900994486101   -0.551488369006    1.033615296572
               5 C     -0.478585260862   -0.654798872551    1.201721012120
               6 C      2.911119058494    0.177088332633   -0.281510898325
               7 C      3.479615297819    1.464766494256   -0.317276388229
               8 C      2.739011505063    2.687467361124   -0.113126598638
               9 C      3.631068626905    3.712270763532   -0.224272440185
              10 C      4.919385300769    3.117717764857   -0.493233135810
              11 C      6.110617414677    3.848862087792   -0.662648994764
              12 C      7.387907314567    3.281673797222   -0.831517716996
              13 N      7.686720764775    1.949774521603   -0.790557905592
              14 C      9.031442953176    1.830630532307   -0.996967087058
              15 C      9.760297152847    0.626878001065   -1.036250129059
              16 C      9.198130442813   -0.660632862453   -0.944407354681
              17 C      9.964398946620   -1.884726085739   -0.925098860634
              18 C      9.069539368756   -2.909057190057   -0.836327405823
              19 C      7.754624697862   -2.313416195554   -0.800243350166
              20 N      7.866150984770   -0.952312429241   -0.855569755484
              21 C      6.554739018789   -3.044135834137   -0.711429266219
              22 C      5.270717829955   -2.476800819215   -0.608223943875
              23 C      4.041032982985   -3.234460475591   -0.609244983893
              24 C      3.023841068138   -2.335276623633   -0.486672810537
              25 C      3.630032524996   -1.026166256681   -0.411901819573
              26 N      4.987068798133   -1.144428345523   -0.508202149358
              27 C      6.648606679829   -4.529786509414   -0.730450182649
              28 C      7.130821819444   -5.202172162066   -1.862250250896
              29 C      7.215711433004   -6.593305560553   -1.878604520096
              30 C      6.823830656469   -7.333192397681   -0.762679441411
              31 C      6.343959118868   -6.673914173477    0.369281153073
              32 C      6.254743839450   -5.283078519686    0.384687943507
              33 C     11.236678828808    0.723270808070   -1.200385624223
              34 C     12.026797963970    1.330782435155   -0.214501149484
              35 C     13.409483833834    1.418125929701   -0.367320199310
              36 C     14.022782127655    0.903460527595   -1.509594817500
              37 C     13.245447113036    0.299689941389   -2.498269023668
              38 C     11.863259160014    0.208576996941   -2.344362730405
              39 C      9.607471922666    3.139507997469   -1.201876763910
              40 C      8.588421011224    4.039049539740   -1.099817745022
              41 C      6.011166705030    5.333879591565   -0.669516405257
              42 C      5.291258718291    5.995057160608   -1.674968397440
              43 C      5.200157352690    7.385711447933   -1.685122595263
              44 C      5.823813450447    8.135959369188   -0.687873851995
              45 C      6.540854561204    7.488034206683    0.318269238893
              46 C      6.636573481542    6.097487796064    0.326250688194
              47 N      4.796502878617    1.757706745497   -0.538101944755
              48 H     -2.425247810059   -0.221015043196    0.367854211432
              49 H     -1.490607502635    0.891293036154   -1.657853323587
              50 H      0.966208626089    1.077108740010   -1.953845068774
              51 H      1.575710382163   -0.954465382168    1.792949754131
              52 H     -0.879650949025   -1.141643635388    2.094104406617
              53 H      3.433578244692    4.776298005191   -0.115028743935
              54 H     11.049102522370   -1.955539342855   -0.960283364594
              55 H      9.285964436650   -3.973796582694   -0.786072409959
              56 Zn     6.357482083922    0.401695510362   -0.485067962484
              57 H      3.961415561189   -4.314644258998   -0.709783287577
              58 H      1.956190441424   -2.542247379443   -0.469418029107
              59 H      7.433046716885   -4.625568417274   -2.739883889871
              60 H      7.587517926696   -7.102371337363   -2.771230479999
              61 H      6.891967693840   -8.423710876212   -0.775263167584
              62 H      6.038973460685   -7.245527885136    1.249329124205
              63 H      5.883897306245   -4.768906393251    1.274757306503
              64 H     11.549976894457    1.728899156078    0.684518487835
              65 H     14.011678799347    1.888278546286    0.414039280324
              66 H     15.106694163232    0.972806569452   -1.629442269866
              67 H     13.717186173804   -0.101289553598   -3.398760784659
              68 H     11.256116206679   -0.259440453351   -3.123114715568
              69 H     10.653498829997    3.345822509953   -1.417564856155
              70 H      8.644511237696    5.119005416388   -1.216414994877
              71 H      4.807145405536    5.409003916293   -2.460044636686
              72 H      4.640858698570    7.885955207955   -2.479565383110
              73 H      5.750745210347    9.226227214644   -0.694766075205
              74 H      7.028017091503    8.068696056254    1.105487306605
              75 H      7.194531750189    5.592247523645    1.118370092730
              76 H      1.675318080166    2.756552382472    0.103269048610
              77 C      6.328154427234    0.436439524910    1.904502793129
              78 O      6.110939975293    0.444425640771    3.007765958353
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    79 
    Geometry Index:     52 
    Coordinates:
               0 C     -1.342521781274   -0.137365455204    0.233473544573
               1 C     -0.819251138281    0.487053982632   -0.898904646957
               2 C      0.560333675564    0.594086891293   -1.065842053116
               3 C      1.438509945908    0.074937583512   -0.104074989687
               4 C      0.902016346567   -0.551381944750    1.030101343231
               5 C     -0.477561001594   -0.654583942389    1.198258628636
               6 C      2.912109216288    0.176948058930   -0.284941708713
               7 C      3.480170236484    1.464800306734   -0.319766523599
               8 C      2.739384180872    2.687294069806   -0.115184296314
               9 C      3.631570423967    3.712281444386   -0.224543175352
              10 C      4.920072895396    3.117978405880   -0.492976919151
              11 C      6.111615207752    3.848948472177   -0.660836366366
              12 C      7.388747830609    3.281531176390   -0.830630926891
              13 N      7.687099289212    1.949299594982   -0.794470193081
              14 C      9.032252386662    1.830806290559   -1.000076705181
              15 C      9.761213247869    0.627257308656   -1.041971621299
              16 C      9.199595828753   -0.660593981063   -0.949725506962
              17 C      9.966359129928   -1.884221985728   -0.928954181356
              18 C      9.071858386474   -2.908817036273   -0.837586591214
              19 C      7.756841207685   -2.313601587217   -0.802059295712
              20 N      7.867872909049   -0.952603530738   -0.860020111747
              21 C      6.556930438825   -3.044125424051   -0.711126369799
              22 C      5.272843775067   -2.476642127183   -0.608676439146
              23 C      4.043482701383   -3.234494476642   -0.608870955368
              24 C      3.025904563102   -2.335338727452   -0.488232609899
              25 C      3.631582758085   -1.026121161919   -0.414980546546
              26 N      4.988820703160   -1.143982529527   -0.510901536786
              27 C      6.650993448118   -4.529796780839   -0.726270396604
              28 C      7.133595933476   -5.205361382810   -1.855912307780
              29 C      7.218731574860   -6.596581124986   -1.867898725906
              30 C      6.826782472481   -7.333068970100   -0.749831254588
              31 C      6.346466006213   -6.670510394445    0.380060501525
              32 C      6.256906160806   -5.279670688016    0.391188192119
              33 C     11.237471449094    0.723324451268   -1.207900541813
              34 C     12.029308733022    1.328205464163   -0.221786217150
              35 C     13.411904531134    1.414678932455   -0.376452311124
              36 C     14.023095960989    0.901743437365   -1.520605330513
              37 C     13.243950073370    0.300434456138   -2.509326984223
              38 C     11.861891594289    0.210117155951   -2.353668696699
              39 C      9.608517757766    3.140225530155   -1.199783482170
              40 C      8.589535227475    4.039601722902   -1.095068327999
              41 C      6.012435872730    5.334038506281   -0.664704878417
              42 C      5.294899464089    5.997699054798   -1.670058116183
              43 C      5.204301087890    7.388452548226   -1.677044271233
              44 C      5.826134833760    8.136017648427   -0.676706754659
              45 C      6.540762445504    7.485513786126    0.329514750022
              46 C      6.635934546715    6.094913656036    0.334429800481
              47 N      4.797197299266    1.758080839300   -0.539306402939
              48 H     -2.424191197163   -0.221033581582    0.364199149099
              49 H     -1.489557899109    0.890482486302   -1.661890580960
              50 H      0.967240968791    1.076211201938   -1.958013656100
              51 H      1.576614031894   -0.953988414520    1.789728959880
              52 H     -0.878540682852   -1.141019126186    2.090902714071
              53 H      3.433608153665    4.776129891209   -0.114373024358
              54 H     11.051060672380   -1.954915088811   -0.964680736166
              55 H      9.289289696287   -3.973249962719   -0.785297247561
              56 Zn     6.358944100412    0.401537142888   -0.491800531621
              57 H      3.964117967092   -4.314867768246   -0.707490803275
              58 H      1.958393371215   -2.543001881757   -0.471130200757
              59 H      7.435884202023   -4.631350374019   -2.735207046890
              60 H      7.590843375203   -7.108343143325   -2.758854819957
              61 H      6.895165721599   -8.423608221320   -0.759037188744
              62 H      6.041445626327   -7.239495421899    1.261797247857
              63 H      5.885806501258   -4.762924992508    1.279644397046
              64 H     11.554401842393    1.724933546090    0.678834656372
              65 H     14.015499696588    1.882795019098    0.405049655381
              66 H     15.106911982185    0.970490149349   -1.641712565287
              67 H     13.714185299748   -0.099334521991   -3.411140672176
              68 H     11.253164398980   -0.256171792253   -3.132218745265
              69 H     10.654685333672    3.347429027593   -1.413866417775
              70 H      8.646120862441    5.119972467642   -1.207414654495
              71 H      4.812173465195    5.413585524832   -2.457432747476
              72 H      4.646833339028    7.890853408369   -2.471410355697
              73 H      5.753556468646    9.226334943366   -0.681162962397
              74 H      7.026411674750    8.064179115843    1.119134175952
              75 H      7.191939023352    5.587538039465    1.126543183496
              76 H      1.675545021555    2.756722618325    0.100386352448
              77 C      6.298374061858    0.436938398263    1.902164753663
              78 O      6.027484084025    0.451075786366    2.993536221353
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    79 
    Geometry Index:     53 
    Coordinates:
               0 C     -1.338746984426   -0.136764835029    0.222641102869
               1 C     -0.817112770602    0.485732461739   -0.911375272478
               2 C      0.562349074915    0.592261950105   -1.080778052273
               3 C      1.441515443642    0.074244476785   -0.119633138413
               4 C      0.906757617315   -0.550088303967    1.016644115610
               5 C     -0.472549252454   -0.652681955028    1.187083092402
               6 C      2.914907906223    0.177237136609   -0.301075602236
               7 C      3.481059598825    1.465921390433   -0.333574201732
               8 C      2.739748581099    2.687698762193   -0.126858953240
               9 C      3.632561785439    3.713240700092   -0.229262615212
              10 C      4.921664217742    3.119700973559   -0.495957110422
              11 C      6.114810529748    3.849665227115   -0.656363649520
              12 C      7.391351108368    3.281227510455   -0.828951028107
              13 N      7.688112103920    1.947846484851   -0.810952541026
              14 C      9.034969181399    1.831956044228   -1.013083037011
              15 C      9.764491077819    0.629363489533   -1.064928107596
              16 C      9.204875711477   -0.659718476196   -0.971727966482
              17 C      9.973513965545   -1.881617090008   -0.944431982906
              18 C      9.080407558370   -2.907061883308   -0.843167618329
              19 C      7.764896803318   -2.313433071453   -0.810506990263
              20 N      7.874109636726   -0.952942819032   -0.879271347315
              21 C      6.564937976364   -3.043113627034   -0.710841764544
              22 C      5.280617738034   -2.474900781224   -0.611787731612
              23 C      4.052605555658   -3.233726184032   -0.608015279041
              24 C      3.033434556299   -2.334841463608   -0.495124142421
              25 C      3.636876683091   -1.025019740488   -0.429061493003
              26 N      4.994910009259   -1.141174674749   -0.523955960644
              27 C      6.659881705133   -4.528688821969   -0.708991438782
              28 C      7.144269133190   -5.217847402189   -1.829326109267
              29 C      7.230836965099   -6.609197847541   -1.822766181510
              30 C      6.838786085234   -7.331304133173   -0.695663242096
              31 C      6.356423911289   -6.654868179458    0.425234551138
              32 C      6.265100951359   -5.264194313926    0.418096071044
              33 C     11.240316419756    0.724200782714   -1.236508045296
              34 C     12.037939299529    1.319843900263   -0.249370705257
              35 C     13.420270745384    1.402914618367   -0.409782293490
              36 C     14.024551256067    0.895662865449   -1.560056162131
              37 C     13.239392040765    0.303012822855   -2.549132190826
              38 C     11.857711508632    0.215874625995   -2.388032250966
              39 C      9.612023099760    3.143314623949   -1.192716115242
              40 C      8.593204070251    4.041863424049   -1.078145471576
              41 C      6.017194032162    5.334967597260   -0.646752606712
              42 C      5.308773979426    6.009725973886   -1.650608644578
              43 C      5.220316295662    7.400782588415   -1.643521139050
              44 C      5.835374475706    8.136527867854   -0.630524771816
              45 C      6.540766143902    7.474598838920    0.374873708026
              46 C      6.633584963587    6.083881259563    0.366064490313
              47 N      4.798437489509    1.760371627164   -0.548814894253
              48 H     -2.420249897691   -0.219795679566    0.355171070370
              49 H     -1.488440233343    0.888378407378   -1.673868317623
              50 H      0.967837650203    1.073339503540   -1.974147178631
              51 H      1.582035372904   -0.951174468733    1.776456305684
              52 H     -0.871993223157   -1.137353072831    2.081369495693
              53 H      3.433097678596    4.776372419862   -0.114804361541
              54 H     11.058230964389   -1.951855963294   -0.981340182814
              55 H      9.301616847000   -3.970238441992   -0.782208282330
              56 Zn     6.363766129020    0.402494130159   -0.520772514456
              57 H      3.974421829933   -4.314893568648   -0.698211131882
              58 H      1.966499492769   -2.545301777120   -0.478031429991
              59 H      7.446636300072   -4.654932326634   -2.715684810383
              60 H      7.604386709924   -7.132267055695   -2.706526155234
              61 H      6.908523979874   -8.421790656025   -0.690485690098
              62 H      6.051392165947   -7.212698363698    1.314063097466
              63 H      5.892858430163   -4.736560561898    1.299600555750
              64 H     11.569469287773    1.711842534464    0.656592756829
              65 H     14.028463161683    1.863837670523    0.372430496276
              66 H     15.108096139849    0.961974927145   -1.685063417681
              67 H     13.704753621157   -0.092838196271   -3.455184320374
              68 H     11.243706339880   -0.244370522212   -3.166032398484
              69 H     10.658801011235    3.353921566301   -1.400124589896
              70 H      8.651647325238    5.123687063708   -1.173981780139
              71 H      4.831157932744    5.434274652274   -2.447430559834
              72 H      4.669844638830    7.912642929931   -2.436715248727
              73 H      5.764811530893    9.226980645251   -0.624127045157
              74 H      7.020771283815    8.044382432017    1.174341738331
              75 H      7.182044203287    5.567027362300    1.157268045617
              76 H      1.675486728004    2.758443448855    0.086198128595
              77 C      6.181557911466    0.431213434675    1.884717737971
              78 O      5.728619703031    0.426115105242    2.914424703971
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    79 
    Geometry Index:     54 
    Coordinates:
               0 C     -1.342243426382   -0.136727192561    0.228367838712
               1 C     -0.818468684239    0.487644999990   -0.903817304834
               2 C      0.561157889075    0.594353171505   -1.070359459608
               3 C      1.439067874457    0.074950858788   -0.108416711353
               4 C      0.901964360367   -0.551209451511    1.025559080736
               5 C     -0.477645582300   -0.654149784725    1.193366615495
               6 C      2.912573086972    0.177237715046   -0.288952617166
               7 C      3.480176088844    1.465308725490   -0.323328306032
               8 C      2.739300340638    2.687723864845   -0.118233297288
               9 C      3.631785231202    3.712706674999   -0.225432697418
              10 C      4.920465200499    3.118450479337   -0.493094465601
              11 C      6.112599695195    3.849057715470   -0.658351933787
              12 C      7.389599497795    3.281428673857   -0.828188038138
              13 N      7.687968404720    1.948953664521   -0.795582294950
              14 C      9.033321469356    1.831177901705   -1.001683894249
              15 C      9.762560557295    0.627891899082   -1.046973874025
              16 C      9.201397296529   -0.660259516878   -0.954666301570
              17 C      9.968538555261   -1.883662945294   -0.932508059045
              18 C      9.074430426632   -2.908355898868   -0.838559059540
              19 C      7.759154021590   -2.313436385134   -0.803212287425
              20 N      7.870004317129   -0.952650101982   -0.863652401436
              21 C      6.559190867790   -3.043643529458   -0.709849744765
              22 C      5.275146574234   -2.475623641516   -0.608087636923
              23 C      4.046131851454   -3.233866918643   -0.607441673880
              24 C      3.028118541026   -2.334910303574   -0.488903795326
              25 C      3.633046379710   -1.025402760483   -0.417630175861
              26 N      4.990551622540   -1.142705453147   -0.513107185215
              27 C      6.653237589735   -4.529199085173   -0.720809588915
              28 C      7.136413931788   -5.207953304158   -1.848371740542
              29 C      7.221959329133   -6.599153831925   -1.856408985213
              30 C      6.829796364739   -7.332654252381   -0.736467842107
              31 C      6.348713856702   -6.667034503624    0.391321538499
              32 C      6.258762522070   -5.276247414732    0.398463958852
              33 C     11.238444574724    0.723619866148   -1.215524966462
              34 C     12.032618385856    1.327708597239   -0.230623385944
              35 C     13.414952580340    1.413391315285   -0.387677732390
              36 C     14.023797975061    0.900372134851   -1.533094583640
              37 C     13.242466628201    0.299821056886   -2.520500582831
              38 C     11.860648412028    0.210333644504   -2.362414837899
              39 C      9.609346984493    3.141133354254   -1.197663775341
              40 C      8.590344227895    4.040165111964   -1.090248062136
              41 C      6.013763019793    5.334159678274   -0.659121083089
              42 C      5.297970417294    6.000127715298   -1.664115136454
              43 C      5.207613366318    7.390916296211   -1.668221607973
              44 C      5.828036271701    8.136208019586   -0.665351939212
              45 C      6.540959245335    7.483408044042    0.340649546986
              46 C      6.635780502798    6.092824247811    0.342685447918
              47 N      4.797283307492    1.758715520216   -0.541526278482
              48 H     -2.423968880018   -0.220130652344    0.358768872081
              49 H     -1.488439460041    0.891319099723   -1.666966041711
              50 H      0.968374845742    1.076454259342   -1.962408054202
              51 H      1.576283492062   -0.953791278146    1.785467164843
              52 H     -0.879004707527   -1.140441565841    2.085913743933
              53 H      3.433678443707    4.776382735623   -0.113826524823
              54 H     11.053236545941   -1.954279973335   -0.968459355773
              55 H      9.292662519811   -3.972493490803   -0.783910599277
              56 Zn     6.360778741582    0.402467966291   -0.497722156051
              57 H      3.967190988249   -4.314463211162   -0.703798024416
              58 H      1.960745276059   -2.543278000970   -0.472031724623
              59 H      7.438681765559   -4.636398622329   -2.729267020648
              60 H      7.594574410089   -7.113323693942   -2.745767275466
              61 H      6.898543353736   -8.423189199351   -0.742588792776
              62 H      6.043471518508   -7.233703835218    1.274468393099
              63 H      5.887252800445   -4.757112858426    1.285364730865
              64 H     11.559803061485    1.724254820217    0.671171506485
              65 H     14.020181968242    1.880841646574    0.392954488656
              66 H     15.107438152702    0.968453271520   -1.656141826986
              67 H     13.710938096377   -0.100097446600   -3.423163245359
              68 H     11.250165039182   -0.255457009149   -3.139902493993
              69 H     10.655475797991    3.349232920131   -1.410974255350
              70 H      8.647144826015    5.120875818969   -1.199080191100
              71 H      4.816292632403    5.417713873841   -2.453400548112
              72 H      4.651436448241    7.895180528790   -2.462309925127
              73 H      5.755712762793    9.226547604022   -0.667609690716
              74 H      7.025439526236    8.060352401892    1.132240586043
              75 H      7.190343847673    5.583419224908    1.134520667909
              76 H      1.675353390099    2.757410185217    0.096721073719
              77 C      6.268409572128    0.429844449471    1.898838347718
              78 O      5.951082273643    0.437777359647    2.977793488022
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    79 
    Geometry Index:     55 
    Coordinates:
               0 C     -1.340897665096   -0.137205726125    0.228570650297
               1 C     -0.817734228372    0.486725350204   -0.904119442040
               2 C      0.561820695061    0.593495128862   -1.071389829141
               3 C      1.440169437637    0.074550719832   -0.109653111309
               4 C      0.903718212518   -0.551164829876    1.024885733716
               5 C     -0.475805696383   -0.654142402234    1.193397879927
               6 C      2.913613479665    0.177003337602   -0.290736444358
               7 C      3.481000176587    1.465113478625   -0.324688661922
               8 C      2.740154721799    2.687385373656   -0.118880706158
               9 C      3.632689714673    3.712450072176   -0.225213693485
              10 C      4.921348378171    3.118404116657   -0.493288735257
              11 C      6.113537960008    3.848941116541   -0.658068556554
              12 C      7.390371270166    3.281233233232   -0.829011778911
              13 N      7.688494185754    1.948606583733   -0.799012036510
              14 C      9.034042757216    1.831119252264   -1.004731103153
              15 C      9.763369305685    0.627968584747   -1.050868616514
              16 C      9.202523212870   -0.660336155611   -0.958216517243
              17 C      9.969905006269   -1.883524472177   -0.935088486482
              18 C      9.075990457003   -2.908311995806   -0.839616834784
              19 C      7.760646902060   -2.313613369917   -0.804901612309
              20 N      7.871244578952   -0.952890707975   -0.866990250107
              21 C      6.560678423213   -3.043692448583   -0.710569684693
              22 C      5.276617984050   -2.475626966497   -0.609425607471
              23 C      4.047774215596   -3.234011204436   -0.607694512738
              24 C      3.029589388159   -2.335090682166   -0.489990762891
              25 C      3.634253819789   -1.025494281011   -0.419842221599
              26 N      4.991809630633   -1.142563197469   -0.515800311957
              27 C      6.654778320858   -4.529267360637   -0.719147487230
              28 C      7.137961480336   -5.209973107632   -1.845479310262
              29 C      7.223443261552   -6.601213881505   -1.850980738425
              30 C      6.831253540891   -7.332665233926   -0.729737195983
              31 C      6.350174070594   -6.665037183710    0.396879019515
              32 C      6.260240844060   -5.274242807043    0.401515884432
              33 C     11.239268698642    0.723583652848   -1.219538729245
              34 C     12.033767692427    1.326605451127   -0.234274591188
              35 C     13.416141661733    1.411721589386   -0.391473979794
              36 C     14.024574610781    0.899179517763   -1.537311765231
              37 C     13.242868297678    0.299597707842   -2.525005076902
              38 C     11.861023568010    0.210636444627   -2.366803830252
              39 C      9.610166468793    3.141339045499   -1.198253840168
              40 C      8.591237838051    4.040288681613   -1.089344028599
              41 C      6.014880767911    5.334086047290   -0.656650550658
              42 C      5.299958419683    6.001699154760   -1.661111439000
              43 C      5.209690839175    7.392518036999   -1.662946280450
              44 C      5.829325897214    8.136047769650   -0.658304082804
              45 C      6.541347023645    7.481546014503    0.347238941139
              46 C      6.636073965413    6.090952131780    0.347040982144
              47 N      4.798155577961    1.758692332845   -0.542710196599
              48 H     -2.422555486475   -0.220638195458    0.359527797582
              49 H     -1.488102565479    0.890041425575   -1.667108472508
              50 H      0.968554827847    1.075315473460   -1.963808440280
              51 H      1.578399167797   -0.953336865646    1.784687542794
              52 H     -0.876655669825   -1.140076068162    2.086368729025
              53 H      3.434436520345    4.776016311189   -0.112822569281
              54 H     11.054607004952   -1.954069233237   -0.971217194406
              55 H      9.294692520171   -3.972288975426   -0.783666143383
              56 Zn     6.361976013761    0.402084036473   -0.503058231274
              57 H      3.968974169429   -4.314727663868   -0.702790458571
              58 H      1.962294563143   -2.543810875497   -0.472674431817
              59 H      7.440245677707   -4.639990787423   -2.727383133056
              60 H      7.596041942878   -7.117008945891   -2.739403711166
              61 H      6.899962846628   -8.423212660529   -0.733885790832
              62 H      6.044900899013   -7.230109167075    1.281038434861
              63 H      5.888693214135   -4.753530369173    1.287470188707
              64 H     11.561388151954    1.722750713587    0.667918242081
              65 H     14.021649866526    1.878342899295    0.389437941089
              66 H     15.108239625260    0.966839425547   -1.660378580576
              67 H     13.711074697458   -0.100034973996   -3.427929741169
              68 H     11.250178597168   -0.254536137943   -3.144376509921
              69 H     10.656353364229    3.349851076746   -1.410850561676
              70 H      8.648272330058    5.121202908398   -1.195961375898
              71 H      4.818842084687    5.420590558738   -2.451699031585
              72 H      4.654181384182    7.898174189044   -2.456615721702
              73 H      5.757090448271    9.226396862129   -0.658776593069
              74 H      7.025152808764    8.057157052892    1.140211543852
              75 H      7.189869802810    5.580153326145    1.138509127846
              76 H      1.676204708581    2.757176838728    0.096029166874
              77 C      6.245193819963    0.434059523195    1.896193679803
              78 O      5.884664494968    0.451108385861    2.961491846865
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    79 
    Geometry Index:     56 
    Coordinates:
               0 C     -1.335910042902   -0.137996446759    0.229718576149
               1 C     -0.817140732581    0.484518861929   -0.905713786755
               2 C      0.561789953855    0.591115819800   -1.078554161937
               3 C      1.443755741143    0.073239079859   -0.119660871678
               4 C      0.911707757626   -0.550929548153    1.017864973176
               5 C     -0.467111849541   -0.653704223676    1.191899807584
               6 C      2.916409460436    0.176868929457   -0.305584226723
               7 C      3.482136476544    1.465630342446   -0.339153648742
               8 C      2.741571717450    2.687243769446   -0.129007554116
               9 C      3.634758027623    3.712531111520   -0.229662970594
              10 C      4.923209382865    3.119250176647   -0.500003147863
              11 C      6.116690975171    3.848849556583   -0.658841693278
              12 C      7.392874584784    3.280431925771   -0.833194292441
              13 N      7.690210507226    1.947029715288   -0.816170709185
              14 C      9.036887501986    1.831498931978   -1.019621686956
              15 C      9.767011004888    0.629242633770   -1.071381419322
              16 C      9.207604210214   -0.659838731903   -0.978295259818
              17 C      9.976221248267   -1.882009204132   -0.949936093790
              18 C      9.083375119417   -2.907090579292   -0.845891746020
              19 C      7.767539397767   -2.313430200286   -0.815070244788
              20 N      7.876956083567   -0.953226507975   -0.886573618597
              21 C      6.567566357197   -3.042682249496   -0.714203272148
              22 C      5.283447007799   -2.473916430610   -0.616646372240
              23 C      4.055789127227   -3.233498753301   -0.608887873161
              24 C      3.036321300577   -2.334988113402   -0.497585325656
              25 C      3.639035322461   -1.024642916135   -0.434384728444
              26 N      4.997065513984   -1.140129069238   -0.531795541162
              27 C      6.662144732076   -4.528087445504   -0.707370536279
              28 C      7.146972052329   -5.220831716987   -1.825514720947
              29 C      7.233187592506   -6.612067756082   -1.815306422265
              30 C      6.840231404082   -7.331198062889   -0.686492442031
              31 C      6.357427063855   -6.651444276617    0.432177194610
              32 C      6.266629156013   -5.260811782061    0.421176430563
              33 C     11.242792229990    0.724084699271   -1.240923369879
              34 C     12.039266310574    1.323131161414   -0.254741629657
              35 C     13.421776733161    1.405131269473   -0.412643778470
              36 C     14.028213729671    0.893186758174   -1.559815865299
              37 C     13.244543600080    0.297039108204   -2.547963484306
              38 C     11.862574433839    0.211098186053   -2.389127227476
              39 C      9.613124935384    3.143118132537   -1.200181201916
              40 C      8.594301042900    4.041311900175   -1.083766935728
              41 C      6.019793319197    5.334104394204   -0.643308548553
              42 C      5.310082786979    6.012610630064   -1.643879768939
              43 C      5.220929078449    7.403528618371   -1.631338585572
              44 C      5.836475208466    8.135724760242   -0.616019909649
              45 C      6.543199105302    7.470146359072    0.386064959811
              46 C      6.636731309713    6.079596596071    0.371609131338
              47 N      4.799233813467    1.759972531827   -0.556492433170
              48 H     -2.417061817865   -0.221148054724    0.364990981238
              49 H     -1.490427308025    0.887072782721   -1.666526224069
              50 H      0.964951273133    1.072134591019   -1.973016740208
              51 H      1.589218437166   -0.951702141401    1.775900297501
              52 H     -0.864376222008   -1.138310882296    2.087191766008
              53 H      3.436194558773    4.775410382317   -0.111501872592
              54 H     11.060971269469   -1.952208788212   -0.986325651134
              55 H      9.304487360886   -3.970135544289   -0.781983297697
              56 Zn     6.366466314118    0.402676423108   -0.532908891441
              57 H      3.978221322301   -4.314982503185   -0.695735476969
              58 H      1.969496556064   -2.545843329399   -0.478541094118
              59 H      7.449798617240   -4.660512651311   -2.713386728290
              60 H      7.607075179120   -7.137564121312   -2.697476128300
              61 H      6.909645901389   -8.421678663859   -0.678388236323
              62 H      6.051522510462   -7.206896517882    1.322196298900
              63 H      5.893811224581   -4.730576002330    1.300924071950
              64 H     11.569116941879    1.718389360006    0.648975639984
              65 H     14.028682023987    1.868664624887    0.369020585822
              66 H     15.112002234290    0.958370459116   -1.683155920852
              67 H     13.711486436678   -0.102615397490   -3.451522278971
              68 H     11.249926994880   -0.252050023653   -3.166504299555
              69 H     10.659636772390    3.354040777456   -1.408567660831
              70 H      8.652410876671    5.123224650338   -1.178685840008
              71 H      4.831894050595    5.440033464023   -2.442426047770
              72 H      4.669380680794    7.918173221154   -2.421979134932
              73 H      5.765180803542    9.226087220779   -0.605239717398
              74 H      7.023488860540    8.037097446375    1.187369524725
              75 H      7.185945254137    5.559624291439    1.160281201157
              76 H      1.677734373731    2.757609490906    0.086286209387
              77 C      6.133781410415    0.444493257749    1.873284265692
              78 O      5.602017315578    0.455722232800    2.864780431416
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    79 
    Geometry Index:     57 
    Coordinates:
               0 C     -1.338646187876   -0.137976662946    0.230908475716
               1 C     -0.816990915789    0.485067688301   -0.902970654574
               2 C      0.562334145305    0.591916887866   -1.072051709398
               3 C      1.441948969021    0.073895247471   -0.110975402316
               4 C      0.907019875475   -0.550890152780    1.024775787386
               5 C     -0.472266610802   -0.653930254582    1.195113884682
               6 C      2.915102612963    0.176773179701   -0.293843012385
               7 C      3.481997163893    1.464999865960   -0.328060709601
               8 C      2.741465130596    2.687081827201   -0.120412326148
               9 C      3.634159873163    3.712161852234   -0.225563508523
              10 C      4.922645209507    3.118332490339   -0.494730662239
              11 C      6.115139567305    3.848542935238   -0.658119759098
              12 C      7.391714439164    3.280660600772   -0.830249483552
              13 N      7.689768894784    1.947864031629   -0.803146058008
              14 C      9.035501468414    1.830845860597   -1.008874343145
              15 C      9.765158176653    0.627991432795   -1.056170456633
              16 C      9.204770798419   -0.660508516258   -0.963037530952
              17 C      9.972404992860   -1.883523775526   -0.937924615746
              18 C      9.078695515560   -2.908341767611   -0.840768654293
              19 C      7.763232884543   -2.313828681440   -0.807049269305
              20 N      7.873656914952   -0.953270032417   -0.871580806201
              21 C      6.563211206640   -3.043561863258   -0.711387599618
              22 C      5.279209805841   -2.475208686544   -0.611222244551
              23 C      4.050656535264   -3.233941764911   -0.607589078710
              24 C      3.032189014976   -2.335232635426   -0.490681874044
              25 C      3.636261933115   -1.025339277360   -0.423147517962
              26 N      4.993919500169   -1.141912457487   -0.520154603580
              27 C      6.657261056764   -4.529125331888   -0.716632856854
              28 C      7.139969632378   -5.212475304634   -1.841562372419
              29 C      7.225478465135   -6.603720485229   -1.843834929817
              30 C      6.833872080595   -7.332557283866   -0.720688257014
              31 C      6.353344377630   -6.662284473596    0.404601983165
              32 C      6.263336660052   -5.271503491796    0.405979572459
              33 C     11.240988157389    0.723631021775   -1.225047372918
              34 C     12.035859637216    1.326606549008   -0.240044252274
              35 C     13.418234795865    1.411124002856   -0.397397201466
              36 C     14.026364437555    0.897999308237   -1.543149866873
              37 C     13.244309657171    0.298442666845   -2.530572977697
              38 C     11.862451416841    0.210079790529   -2.372203256466
              39 C      9.611496855615    3.141427026844   -1.199742987561
              40 C      8.592599848758    4.040152614598   -1.088835207752
              41 C      6.017099171852    5.333734923848   -0.653034129373
              42 C      5.302919168003    6.004128379931   -1.656142905077
              43 C      5.213110738047    7.394984794349   -1.654412106105
              44 C      5.832454968017    8.135673876350   -0.647501126878
              45 C      6.543738796145    7.478349059085    0.356738269798
              46 C      6.637988092112    6.087744637247    0.352986243025
              47 N      4.799107135267    1.758677410109   -0.546453326782
              48 H     -2.420127718523   -0.221459316071    0.363280059402
              49 H     -1.488365220022    0.887656253533   -1.665457657028
              50 H      0.967878194880    1.073107982286   -1.965351709225
              51 H      1.582748723503   -0.952177259925    1.784121162350
              52 H     -0.871924462165   -1.139127666691    2.089017592997
              53 H      3.435989168947    4.775561198261   -0.111482316309
              54 H     11.057116775703   -1.954014080287   -0.973852709312
              55 H      9.297843196922   -3.972128867949   -0.782872571372
              56 Zn     6.364179057232    0.402042706562   -0.512228770686
              57 H      3.972194919066   -4.314848973396   -0.700650762758
              58 H      1.965022559748   -2.544488557563   -0.472255415059
              59 H      7.441789464893   -4.644568562309   -2.724966035712
              60 H      7.597660971703   -7.121594053830   -2.731221935956
              61 H      6.902634359967   -8.423106161798   -0.722297305788
              62 H      6.048538955208   -7.225306939060    1.290228083028
              63 H      5.892182039026   -4.748712305230    1.290876491159
              64 H     11.563851063883    1.723112386519    0.662185248089
              65 H     14.023966727506    1.877686009133    0.383374279630
              66 H     15.110046115975    0.965164915021   -1.666321863029
              67 H     13.712298625578   -0.101678298957   -3.433392400603
              68 H     11.251300015435   -0.255156049576   -3.149499133166
              69 H     10.657671828713    3.350498874682   -1.411817779110
              70 H      8.649755710740    5.121306609051   -1.192881568811
              71 H      4.822017352533    5.425174619813   -2.448438268102
              72 H      4.658188769537    7.902914563126   -2.447039173298
              73 H      5.760597638082    9.226044799270   -0.645175448808
              74 H      7.027292165156    8.051791806795    1.151431279746
              75 H      7.191171386646    5.574576142057    1.143352562208
              76 H      1.677621352366    2.756930583298    0.095001991486
              77 C      6.200205205435    0.440164577379    1.890227261302
              78 O      5.764489993799    0.466188003698    2.927103610414
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    79 
    Geometry Index:     58 
    Coordinates:
               0 C     -1.343706237817   -0.136363835756    0.233499058281
               1 C     -0.823119381530    0.490512274109   -0.898907925227
               2 C      0.555901895440    0.596805276896   -1.069579776051
               3 C      1.437133352037    0.074597431682   -0.111832455325
               4 C      0.902863388281   -0.553800158612    1.022225244807
               5 C     -0.476171316569   -0.656521622998    1.194323493873
               6 C      2.909636368390    0.177625717103   -0.297553852810
               7 C      3.476359005356    1.466289646797   -0.335492264054
               8 C      2.736191816310    2.688712863018   -0.127238025465
               9 C      3.629440571810    3.713261253348   -0.232012596785
              10 C      4.917218713399    3.118802930447   -0.504130723213
              11 C      6.110628083074    3.848738405365   -0.665137950320
              12 C      7.387837633276    3.280896002001   -0.833358424148
              13 N      7.687424896182    1.948496262976   -0.798751630432
              14 C      9.032634854905    1.831216085284   -1.005379534410
              15 C      9.762662464468    0.628129252606   -1.050464262758
              16 C      9.201126131369   -0.659963686378   -0.960881581855
              17 C      9.968032439001   -1.883885294835   -0.940629771074
              18 C      9.074064791529   -2.908043199969   -0.843670187504
              19 C      7.758533148625   -2.312705349681   -0.809925893952
              20 N      7.869759885594   -0.952278124110   -0.871915592953
              21 C      6.558577621104   -3.042485822727   -0.714064031147
              22 C      5.274773980341   -2.473613736295   -0.612477983242
              23 C      4.046321490359   -3.232989531539   -0.608195090843
              24 C      3.027732557518   -2.334371688816   -0.493794207242
              25 C      3.631837524039   -1.024304188323   -0.423554242106
              26 N      4.989531033226   -1.140828723232   -0.519086724938
              27 C      6.652536039250   -4.527781590187   -0.719281477180
              28 C      7.138391246085   -5.210252282387   -1.843735644376
              29 C      7.224818119558   -6.601277259287   -1.847540296728
              30 C      6.830580869232   -7.331827285482   -0.726247341405
              31 C      6.346644870201   -6.662875308563    0.398309987388
              32 C      6.256154440215   -5.272172376514    0.401010949005
              33 C     11.238492180011    0.723756942383   -1.215880546194
              34 C     12.030570376314    1.332678102726   -0.231917718117
              35 C     13.413186966176    1.417477612897   -0.385074847176
              36 C     14.025537311251    0.898294766580   -1.525975823469
              37 C     13.246851339919    0.292530893990   -2.512260585897
              38 C     11.864602659292    0.204140305857   -2.357811231727
              39 C      9.607478038082    3.141161244316   -1.204539347679
              40 C      8.588072098531    4.039751784824   -1.097366708426
              41 C      6.013072446579    5.333762186121   -0.659062214138
              42 C      5.295951076329    6.004657516757   -1.660046677572
              43 C      5.205403963737    7.395367649617   -1.657590951960
              44 C      5.826769407897    8.136205652520   -0.651947616903
              45 C      6.540988835271    7.478716352239    0.350107900821
              46 C      6.636100327962    6.088264423088    0.345285011704
              47 N      4.792654528988    1.759422109645   -0.556798847870
              48 H     -2.425048078700   -0.219425305830    0.367209448361
              49 H     -1.495315865452    0.896449653677   -1.658885784678
              50 H      0.960457084976    1.080730509253   -1.961857260148
              51 H      1.579674506215   -0.958163690015    1.779020483131
              52 H     -0.875123601301   -1.144552622672    2.087006550809
              53 H      3.432816597843    4.776669998042   -0.115542479753
              54 H     11.052781168155   -1.954490553921   -0.976380728775
              55 H      9.291679482779   -3.972211390432   -0.786672147057
              56 Zn     6.359521251092    0.405253772175   -0.505683841177
              57 H      3.968362572400   -4.313984232314   -0.700920438928
              58 H      1.960412976586   -2.542954073124   -0.476897096372
              59 H      7.442227402700   -4.641362394113   -2.725839288814
              60 H      7.599726453782   -7.117848901112   -2.734530922108
              61 H      6.900016768181   -8.422323163130   -0.728996891674
              62 H      6.039674834580   -7.227170482262    1.282385669986
              63 H      5.882482936311   -4.750409901885    1.285524203875
              64 H     11.554973568294    1.733413988854    0.666596046276
              65 H     14.016238306751    1.888746619516    0.394947677516
              66 H     15.109534405272    0.965202284471   -1.646388326754
              67 H     13.717980089149   -0.112508431055   -3.411243739569
              68 H     11.256514131513   -0.265896999445   -3.134663225888
              69 H     10.653369199399    3.349366071643   -1.418798389830
              70 H      8.644218839706    5.120329905504   -1.207556801734
              71 H      4.813348971375    5.425913708165   -2.451459612245
              72 H      4.648143523492    7.903238702637   -2.448610276235
              73 H      5.754002725433    9.226506649125   -0.648954853897
              74 H      7.026022557829    8.052055248138    1.143980611615
              75 H      7.191218874110    5.574892622919    1.134204540826
              76 H      1.672805009552    2.757894546469    0.090654279185
              77 C      6.277883949185    0.431980452723    1.885762593859
              78 O      6.003396508194    0.424039528495    2.976074958988
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    79 
    Geometry Index:     59 
    Coordinates:
               0 C     -1.341554633380   -0.136750829288    0.235453884798
               1 C     -0.817992252543    0.488324905852   -0.896497699360
               2 C      0.561570860767    0.594922711480   -1.063256371464
               3 C      1.439758770448    0.074731293545   -0.101884821029
               4 C      0.902870725264   -0.552104260113    1.031751929928
               5 C     -0.476738272086   -0.654921831049    1.199841107115
               6 C      2.913205701969    0.176728850656   -0.283352458633
               7 C      3.481333172190    1.464486864120   -0.318307344987
               8 C      2.741337527573    2.686981678560   -0.111066291083
               9 C      3.633651111255    3.711755518187   -0.220874647661
              10 C      4.921601411522    3.117384938634   -0.491728587645
              11 C      6.113054623806    3.848109007026   -0.660525090397
              12 C      7.389903916176    3.280716446792   -0.831818084498
              13 N      7.688881842652    1.948564801646   -0.794635221730
              14 C      9.033535859583    1.830102064466   -1.002874797878
              15 C      9.762848385067    0.626703563627   -1.045016027298
              16 C      9.201249074324   -0.661185318514   -0.953448391906
              17 C      9.967790366728   -1.885159687796   -0.931632321645
              18 C      9.073160557604   -2.909508000963   -0.841106913805
              19 C      7.758087693584   -2.313986327905   -0.805227758218
              20 N      7.869566467780   -0.953143278686   -0.863553671429
              21 C      6.558078771763   -3.044142124616   -0.713089677306
              22 C      5.274293796227   -2.476200844508   -0.609597508103
              23 C      4.044923809394   -3.234288843765   -0.608258995835
              24 C      3.027479312678   -2.335428252498   -0.485716899658
              25 C      3.632975088581   -1.025964346819   -0.413956252887
              26 N      4.990189604827   -1.143560003333   -0.511935298856
              27 C      6.651596624173   -4.529774058232   -0.727044383498
              28 C      7.132174423267   -5.206241580299   -1.857156157393
              29 C      7.216730354709   -6.597420157104   -1.868862422494
              30 C      6.826131540677   -7.333442259747   -0.749919453313
              31 C      6.347824090738   -6.670156137019    0.380366717217
              32 C      6.258946215520   -5.279299577314    0.391077713994
              33 C     11.239096687737    0.723470582260   -1.208842100066
              34 C     12.028930358197    1.331533860660   -0.222940945700
              35 C     13.411647457218    1.418685668546   -0.375005002038
              36 C     14.025535906361    0.903231206791   -1.516638110761
              37 C     13.248608522522    0.299043554280   -2.505361658913
              38 C     11.866341711931    0.208194663541   -2.352185050020
              39 C      9.609070461455    3.139553180360   -1.204755257984
              40 C      8.590027463387    4.038710633140   -1.099461036522
              41 C      6.013919681868    5.333152613680   -0.664072800155
              42 C      5.293177882184    5.996543615923   -1.667449795030
              43 C      5.201903855217    7.387199907257   -1.674367869369
              44 C      5.826209570814    8.135226480344   -0.675867927887
              45 C      6.544072094232    7.485094607494    0.328300802962
              46 C      6.639930445226    6.094571570231    0.333014600880
              47 N      4.798088204739    1.757475026146   -0.539799907611
              48 H     -2.423256331533   -0.220132751292    0.366079357684
              49 H     -1.488135319251    0.892555724826   -1.659207036394
              50 H      0.968710670888    1.077523740189   -1.955075661995
              51 H      1.577506834636   -0.955369142610    1.791022528877
              52 H     -0.878058399288   -1.141803823031    2.092084661723
              53 H      3.436438283031    4.775605712229   -0.109344216704
              54 H     11.052500785456   -1.955911801876   -0.966236691659
              55 H      9.289995535672   -3.974030614842   -0.788343182490
              56 Zn     6.361449273192    0.401929439543   -0.495909243830
              57 H      3.965682324656   -4.314661119229   -0.706849816367
              58 H      1.959964392347   -2.542950349668   -0.466885777325
              59 H      7.433219824739   -4.632759920496   -2.737234475797
              60 H      7.587230470259   -7.109629367713   -2.760227488940
              61 H      6.893981133621   -8.424008674549   -0.758887805671
              62 H      6.043789115654   -7.238738303812    1.262704757185
              63 H      5.889324268739   -4.761974273859    1.279840352587
              64 H     11.551798895461    1.729979774287    0.675771824038
              65 H     14.013422493642    1.889165646906    0.406479090295
              66 H     15.109516862908    0.972322588399   -1.635964505941
              67 H     13.720839232230   -0.102518007305   -3.405328257478
              68 H     11.259520831097   -0.260138516395   -3.131000652568
              69 H     10.654855495303    3.346651363052   -1.420785469481
              70 H      8.646020336546    5.118998717159   -1.212971709627
              71 H      4.808414616632    5.412146744711   -2.453369495329
              72 H      4.641913280625    7.889230980696   -2.467195938931
              73 H      5.752998816191    9.225496788460   -0.680215645507
              74 H      7.031662453657    8.064087619348    1.116476172241
              75 H      7.198409426155    5.587350611221    1.123508848630
              76 H      1.677820394785    2.756068389519    0.106213797525
              77 C      6.276185007370    0.436461587529    1.898649993864
              78 O      5.963333148646    0.461841142924    2.978619942559
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    79 
    Geometry Index:     60 
    Coordinates:
               0 C     -1.337408908179   -0.137985994129    0.235588962793
               1 C     -0.814793465441    0.484230553755   -0.898287833971
               2 C      0.564708521604    0.591179462714   -1.066056518529
               3 C      1.443281854486    0.074051697757   -0.103637660331
               4 C      0.907566354150   -0.550024292865    1.032085750017
               5 C     -0.471928530125   -0.653056017569    1.201087721729
               6 C      2.916786133787    0.176313352810   -0.285303385866
               7 C      3.484537341056    1.464000994646   -0.318523343923
               8 C      2.744426268921    2.686161686610   -0.110584368108
               9 C      3.636635314341    3.711246176005   -0.219010932064
              10 C      4.924929285450    3.117391399825   -0.488746515074
              11 C      6.116314922629    3.848015457568   -0.656918962571
              12 C      7.392719205177    3.280437222180   -0.830492794966
              13 N      7.690765074054    1.947904897954   -0.799691697409
              14 C      9.035999003072    1.830001238254   -1.006832911246
              15 C      9.765348942165    0.626917955393   -1.051331408497
              16 C      9.204714144964   -0.661358180998   -0.957474387121
              17 C      9.971885675088   -1.884647636915   -0.931830676697
              18 C      9.077608774889   -2.909395519166   -0.839023541985
              19 C      7.762443209166   -2.314535536948   -0.804539703397
              20 N      7.873284027661   -0.953762617267   -0.866411210614
              21 C      6.562359282562   -3.044414523752   -0.711533457898
              22 C      5.278425503956   -2.476524313008   -0.610085856940
              23 C      4.049301380291   -3.234587650673   -0.607982151195
              24 C      3.031570791989   -2.335792709346   -0.485954196871
              25 C      3.636500425710   -1.026186483915   -0.417404680001
              26 N      4.993811594192   -1.143384227278   -0.516227495060
              27 C      6.656021313198   -4.530177062825   -0.722778919503
              28 C      7.135452439370   -5.209266742495   -1.851606495962
              29 C      7.219922816915   -6.600574129909   -1.859592650460
              30 C      6.830699570898   -7.333489499240   -0.738259064879
              31 C      6.353734165981   -6.667330043393    0.390955973231
              32 C      6.264626620365   -5.276452999867    0.398050318461
              33 C     11.241452740044    0.723515984421   -1.218341099444
              34 C     12.033888962308    1.328232882456   -0.232641437360
              35 C     13.416383922969    1.414660199455   -0.388200986980
              36 C     14.026795575900    0.901993280057   -1.532888107736
              37 C     13.246975706205    0.301148881889   -2.521355078807
              38 C     11.865016536580    0.210859504299   -2.364835729268
              39 C      9.612105648802    3.140086351352   -1.201868975154
              40 C      8.593371647815    4.039180190696   -1.092895565207
              41 C      6.017525479477    5.333203921484   -0.657720469284
              42 C      5.300214885789    5.999009294785   -1.661727818744
              43 C      5.210141344516    7.389823634128   -1.665899386610
              44 C      5.832343031933    8.135053394633   -0.664067587390
              45 C      6.546816010927    7.482288718190    0.340820683482
              46 C      6.641379918211    6.091639135266    0.343005376605
              47 N      4.801744236460    1.757411071658   -0.538131258799
              48 H     -2.419005300085   -0.221611325686    0.366944117919
              49 H     -1.485507463726    0.886024542311   -1.661779634580
              50 H      0.971167170368    1.071724390868   -1.959289780533
              51 H      1.582626189405   -0.950841057994    1.792249427025
              52 H     -0.872401752863   -1.137739793799    2.094903184554
              53 H      3.438580318220    4.774908879757   -0.107147982210
              54 H     11.056582920324   -1.955297616083   -0.966711918785
              55 H      9.295762577303   -3.973528297626   -0.783964914986
              56 Zn     6.365231287018    0.400657626582   -0.506305459248
              57 H      3.970148913630   -4.315118737941   -0.704708982702
              58 H      1.964251962103   -2.544195770209   -0.466152135283
              59 H      7.435493381479   -4.638024978810   -2.733470204565
              60 H      7.589373936176   -7.115211508475   -2.750001613294
              61 H      6.898581558178   -8.424078826251   -0.744332887380
              62 H      6.050874296635   -7.233526105416    1.275222378749
              63 H      5.896033309583   -4.756875332028    1.285885702389
              64 H     11.559779280810    1.724733444214    0.668495646809
              65 H     14.020422197452    1.882541746135    0.393092263900
              66 H     15.110533308454    0.970802134399   -1.654636072700
              67 H     13.716623213492   -0.098216438332   -3.423652037184
              68 H     11.255638737872   -0.254952861753   -3.143146083911
              69 H     10.658089760311    3.348161988393   -1.415995023920
              70 H      8.650122135107    5.120004155976   -1.200800632529
              71 H      4.817242303873    5.416567137420   -2.450194232017
              72 H      4.652873397151    7.894091898602   -2.459223348633
              73 H      5.760306862411    9.225412699897   -0.666350829107
              74 H      7.032819496444    8.059258227115    1.131452151908
              75 H      7.197410164409    5.582277664508    1.133825950383
              76 H      1.680696606496    2.755706541073    0.105477493924
              77 C      6.202093794630    0.442202349652    1.896226247836
              78 O      5.751231735058    0.482442864817    2.926324743776
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    79 
    Geometry Index:     61 
    Coordinates:
               0 C     -1.339980968193   -0.137510290155    0.235576151689
               1 C     -0.818079044262    0.486642344020   -0.897640402609
               2 C      0.561239166440    0.593403516881   -1.066391834303
               3 C      1.440808335086    0.074263597025   -0.105744010249
               4 C      0.905571199368   -0.551615365691    1.029216541418
               5 C     -0.473756941124   -0.654602103207    1.199285935113
               6 C      2.913916003493    0.176795491681   -0.289013214576
               7 C      3.481328511519    1.464846691772   -0.324384425920
               8 C      2.741296819604    2.687160118050   -0.116268193544
               9 C      3.633915785001    3.711978815815   -0.223651405974
              10 C      4.921900577246    3.117816921129   -0.494706382016
              11 C      6.114016761557    3.848176604849   -0.660521119745
              12 C      7.390754499125    3.280520584607   -0.831875868599
              13 N      7.689546313724    1.948105596902   -0.798370209685
              14 C      9.034666096080    1.830311935601   -1.005635849806
              15 C      9.764307389825    0.627195360530   -1.049761135629
              16 C      9.203223640934   -0.660933478733   -0.957653655992
              17 C      9.970161626280   -1.884590341750   -0.934521368917
              18 C      9.075907344529   -2.909035328699   -0.840591884596
              19 C      7.760635235642   -2.313867430968   -0.806271280771
              20 N      7.871763806068   -0.953216169969   -0.867609649006
              21 C      6.560586678838   -3.043709242216   -0.712547926209
              22 C      5.276741804268   -2.475446313506   -0.610659700813
              23 C      4.047829582506   -3.234008852218   -0.607695829068
              24 C      3.029829751896   -2.335277264730   -0.488295435622
              25 C      3.634529753903   -1.025505917169   -0.418739560687
              26 N      4.991953510431   -1.142502755677   -0.516394805213
              27 C      6.654272571302   -4.529297034553   -0.722557720873
              28 C      7.136003547325   -5.208821969852   -1.850326391078
              29 C      7.221116298318   -6.600010703995   -1.857902615248
              30 C      6.830001696333   -7.332934974329   -0.737151415111
              31 C      6.350534044587   -6.666586278561    0.390872223521
              32 C      6.261031499966   -5.275766326872    0.397458582121
              33 C     11.240313527463    0.723528489134   -1.215833013006
              34 C     12.032187315846    1.330727494474   -0.230977998267
              35 C     13.414747938622    1.416743261560   -0.385190981843
              36 C     14.026424261616    0.900908256991   -1.527858366757
              37 C     13.247497110307    0.297310658785   -2.515329089879
              38 C     11.865396969532    0.207551006333   -2.360007563466
              39 C      9.610151512595    3.140211685739   -1.203705844359
              40 C      8.591125374708    4.039134504486   -1.096045063143
              41 C      6.015672925099    5.333290133980   -0.659348044304
              42 C      5.297797100749    6.000506605587   -1.662140427315
              43 C      5.207445453986    7.391265456424   -1.664462542361
              44 C      5.829834166984    8.135404221918   -0.661905541459
              45 C      6.544832148846    7.481391375437    0.341817339268
              46 C      6.639729077270    6.090823546166    0.341973587455
              47 N      4.798110275417    1.758053624907   -0.545152359490
              48 H     -2.421486318038   -0.220990493384    0.367736918931
              49 H     -1.489324610934    0.890062115085   -1.659802730294
              50 H      0.967032340802    1.075315374076   -1.959194046069
              51 H      1.581293201252   -0.953872901603    1.788060166291
              52 H     -0.873721504613   -1.140699238430    2.092565314388
              53 H      3.436593372544    4.775582876800   -0.110048172398
              54 H     11.054878114803   -1.955259544638   -0.969703298763
              55 H      9.293573503586   -3.973266753797   -0.785269713057
              56 Zn     6.362990069614    0.402553980224   -0.504879189078
              57 H      3.969115165772   -4.314688861694   -0.703247879804
              58 H      1.962476459506   -2.543583194675   -0.469592503346
              59 H      7.437476180762   -4.637776937431   -2.731840408109
              60 H      7.592534004593   -7.114671054742   -2.747475834365
              61 H      6.898377206536   -8.423491511925   -0.742880903598
              62 H      6.046113305541   -7.232765481230    1.274617739988
              63 H      5.890588621327   -4.756040807317    1.284474509569
              64 H     11.557033145875    1.729353283303    0.668688743070
              65 H     14.018057132072    1.886606678862    0.395477220668
              66 H     15.110284359359    0.969122975518   -1.648807575639
              67 H     13.718091215847   -0.104740520297   -3.415936441527
              68 H     11.256916989206   -0.260515701714   -3.137697165279
              69 H     10.656029693050    3.348125045377   -1.418432690053
              70 H      8.647471391707    5.119754262235   -1.206002587959
              71 H      4.814570629149    5.419054150825   -2.451181960674
              72 H      4.649696996714    7.896444740646   -2.456865323118
              73 H      5.757407664596    9.225735595840   -0.662692025858
              74 H      7.030866255393    8.057408916643    1.133128134590
              75 H      7.195901868547    5.580385773298    1.132022807513
              76 H      1.677760939508    2.756470312799    0.100834454904
              77 C      6.235247076088    0.438141816902    1.892926408204
              78 O      5.859398473179    0.464727346509    2.952791797802
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    79 
    Geometry Index:     62 
    Coordinates:
               0 C     -1.339239645796   -0.137545004080    0.236513509687
               1 C     -0.818367350700    0.486589681280   -0.897186977343
               2 C      0.560794330656    0.593289608980   -1.067245589149
               3 C      1.441253999096    0.074087551510   -0.107438958166
               4 C      0.907025149463   -0.551732833561    1.028038387738
               5 C     -0.472134193659   -0.654667671264    1.199415256424
               6 C      2.914148588885    0.176871720663   -0.291923518825
               7 C      3.481203369963    1.465077525360   -0.327735256700
               8 C      2.741263705965    2.687305701202   -0.118818975948
               9 C      3.634041512227    3.712120371634   -0.225256999127
              10 C      4.921940218936    3.118017832513   -0.496817740552
              11 C      6.114392703178    3.848170034034   -0.661193430796
              12 C      7.391091587382    3.280385058313   -0.832660643573
              13 N      7.689880157136    1.947849059538   -0.800731498778
              14 C      9.035166417591    1.830379636921   -1.007728552212
              15 C      9.764993596209    0.627394756095   -1.052714733044
              16 C      9.204085838995   -0.660842696933   -0.960692619969
              17 C      9.971173410773   -1.884390241538   -0.936815288079
              18 C      9.077051117634   -2.908851512959   -0.841699420593
              19 C      7.761704256735   -2.313779795132   -0.808009662499
              20 N      7.872722358951   -0.953227172625   -0.870656895602
              21 C      6.561627233158   -3.043449170831   -0.713292263836
              22 C      5.277799253529   -2.474992467408   -0.611913590882
              23 C      4.049105330421   -3.233809060235   -0.607753932846
              24 C      3.030872473396   -2.335155022468   -0.489589238081
              25 C      3.635217102551   -1.025231434739   -0.421229168580
              26 N      4.992734580135   -1.141933580490   -0.519044855456
              27 C      6.655389050352   -4.529003966015   -0.720786480038
              28 C      7.137634802005   -5.210402642237   -1.847202444053
              29 C      7.222955805898   -6.601590515426   -1.852344114857
              30 C      6.831520497461   -7.332655735375   -0.730498418434
              31 C      6.351486309544   -6.664445421052    0.396190500820
              32 C      6.261797510769   -5.273642576059    0.400349030738
              33 C     11.240958433660    0.723568937487   -1.218889590411
              34 C     12.033137511719    1.330522420321   -0.234080106164
              35 C     13.415717457311    1.416000979929   -0.388338154601
              36 C     14.027160614382    0.899793896689   -1.530972077610
              37 C     13.247970538518    0.296334819816   -2.518305872793
              38 C     11.865844827291    0.207114620918   -2.362936932174
              39 C      9.610577948214    3.140496024088   -1.204105165575
              40 C      8.591491844992    4.039268151554   -1.095624900724
              41 C      6.016394809592    5.333297283659   -0.657543607497
              42 C      5.299100649923    6.002414622948   -1.659453633959
              43 C      5.208890828998    7.393192770480   -1.659238753170
              44 C      5.830811112526    8.135400788392   -0.654973590651
              45 C      6.545165944018    7.479472216714    0.347972378510
              46 C      6.639917922117    6.088912654997    0.345588710269
              47 N      4.797892128314    1.758357641194   -0.548728087182
              48 H     -2.420625731860   -0.220948037549    0.369696959328
              49 H     -1.490306671102    0.890081450718   -1.658698246584
              50 H      0.965758227677    1.075238302547   -1.960403844367
              51 H      1.583448434989   -0.953917124276    1.786303015780
              52 H     -0.871278852494   -1.140700298630    2.093096622828
              53 H      3.436788254333    4.775616881205   -0.110518139219
              54 H     11.055903887394   -1.955017608603   -0.971886898879
              55 H      9.294996737948   -3.972964448120   -0.785150718954
              56 Zn     6.363669078205    0.403027021470   -0.509871435554
              57 H      3.970643166808   -4.314638801074   -0.701781612658
              58 H      1.963589335312   -2.543786030774   -0.470603655105
              59 H      7.439353943945   -4.640836933141   -2.729586964945
              60 H      7.594804553101   -7.117726971326   -2.740879308356
              61 H      6.900075896909   -8.423208855872   -0.734329935696
              62 H      6.046798730288   -7.229173071049    1.280773752026
              63 H      5.890940763835   -4.752451489500    1.286335343662
              64 H     11.558265352322    1.729307257960    0.665660675375
              65 H     14.019210436985    1.885667571714    0.392306686618
              66 H     15.111047816473    0.967539731812   -1.651942036169
              67 H     13.718422355477   -0.106107354837   -3.418810029015
              68 H     11.257146528300   -0.260962217700   -3.140455790436
              69 H     10.656495976290    3.348780816542   -1.418220264988
              70 H      8.647930499830    5.120020737812   -1.204137854056
              71 H      4.816160732107    5.422431498867   -2.449751843686
              72 H      4.651580068169    7.899917161858   -2.450961222121
              73 H      5.758480950275    9.225738361119   -0.653767344022
              74 H      7.030745757088    8.053998679309    1.140645136230
              75 H      7.195473630506    5.576876204792    1.135038142910
              76 H      1.677780188731    2.756675984875    0.098532739558
              77 C      6.217690325395    0.438944011768    1.888755859211
              78 O      5.817726976347    0.463551721286    2.939850177628
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    79 
    Geometry Index:     63 
    Coordinates:
               0 C     -1.338260907207   -0.137286539929    0.239964460374
               1 C     -0.818253369932    0.486631199067   -0.894248396421
               2 C      0.560787731591    0.593166452345   -1.065438701174
               3 C      1.441929891114    0.073969090527   -0.106275627639
               4 C      0.908597520278   -0.551630044561    1.029744577623
               5 C     -0.470442021429   -0.654366486883    1.202249622920
               6 C      2.914717041128    0.176706064171   -0.291812115511
               7 C      3.481798115617    1.464853966781   -0.327637348311
               8 C      2.742115363715    2.687019664403   -0.117709018033
               9 C      3.634856952490    3.711839026750   -0.224470661657
              10 C      4.922552637185    3.117807096784   -0.497047222829
              11 C      6.114905462155    3.847974277392   -0.661874714815
              12 C      7.391558210201    3.280206618199   -0.833741557160
              13 N      7.690354380480    1.947672307022   -0.801734229302
              14 C      9.035620585422    1.830165115662   -1.008760913282
              15 C      9.765467510581    0.627185786169   -1.053431981432
              16 C      9.204542009644   -0.661071126381   -0.961670205986
              17 C      9.971564926973   -1.884647178755   -0.937486104489
              18 C      9.077357144483   -2.909079352530   -0.842787949564
              19 C      7.762040911930   -2.313967203922   -0.809490022416
              20 N      7.873116263887   -0.953409019294   -0.872097777004
              21 C      6.561931931873   -3.043598508324   -0.714835211617
              22 C      5.278122577485   -2.475168967264   -0.613444631724
              23 C      4.049394372494   -3.233941377740   -0.608898896726
              24 C      3.031252263083   -2.335312550929   -0.489818585209
              25 C      3.635643142599   -1.025388821970   -0.421886474303
              26 N      4.993109711960   -1.142085022029   -0.520626011263
              27 C      6.655691368345   -4.529185371343   -0.721906175497
              28 C      7.137354070893   -5.210941329363   -1.848332707847
              29 C      7.222617590514   -6.602141985729   -1.853030772300
              30 C      6.831743692344   -7.332796344397   -0.730721030979
              31 C      6.352355541297   -6.664191776453    0.396004479629
              32 C      6.262694718447   -5.273382745624    0.399725331199
              33 C     11.241538670442    0.723557096288   -1.218556728914
              34 C     12.032787226739    1.330850579303   -0.233228435637
              35 C     13.415470588680    1.416593791761   -0.386427589735
              36 C     14.027904157849    0.900344204822   -1.528500872457
              37 C     13.249616847494    0.296608605192   -2.516386063427
              38 C     11.867384431216    0.207129658644   -2.362096680012
              39 C      9.611020929516    3.140266436214   -1.205259544550
              40 C      8.591967411204    4.039066082493   -1.096674163983
              41 C      6.016917033947    5.333108094466   -0.658135193130
              42 C      5.299014479901    6.002269430295   -1.659586401201
              43 C      5.208806609380    7.393046332531   -1.659239739138
              44 C      5.831334837037    8.135190665495   -0.655299521002
              45 C      6.546330807373    7.479214291621    0.347150030873
              46 C      6.641100967294    6.088646842524    0.344637525465
              47 N      4.798407234836    1.758122182203   -0.549400455838
              48 H     -2.419549003081   -0.220533500497    0.374047914064
              49 H     -1.490775985779    0.890109899698   -1.655251903516
              50 H      0.965105393949    1.075014812854   -1.958943018111
              51 H      1.585604759372   -0.953728738099    1.787530471790
              52 H     -0.868921602668   -1.140201360489    2.096335560559
              53 H      3.437750132316    4.775316784605   -0.109316067844
              54 H     11.056305103107   -1.955287620608   -0.972073647756
              55 H      9.295163093910   -3.973214538069   -0.786180642454
              56 Zn     6.364314794133    0.402882467710   -0.512265626920
              57 H      3.970872199255   -4.314753191726   -0.703041877639
              58 H      1.963972238534   -2.543883155328   -0.470069533023
              59 H      7.438668139631   -4.641673038159   -2.731045676800
              60 H      7.593985082979   -7.118600765520   -2.741578330542
              61 H      6.900248056368   -8.423353481179   -0.734210788709
              62 H      6.048141400420   -7.228589036196    1.280962133266
              63 H      5.892338005501   -4.751869898406    1.285729174032
              64 H     11.557098714854    1.729690659704    0.666057418573
              65 H     14.018257664002    1.886516442695    0.394609069415
              66 H     15.111870206071    0.968309987495   -1.648632559720
              67 H     13.720839082005   -0.105818732724   -3.416492673459
              68 H     11.259394039596   -0.261110337843   -3.140065618459
              69 H     10.656934600064    3.348495847118   -1.419463576816
              70 H      8.648376834365    5.119822932488   -1.205200881089
              71 H      4.815594932571    5.422335942199   -2.449626221544
              72 H      4.651019530223    7.899813451597   -2.450600066099
              73 H      5.759003788766    9.225528879593   -0.653985764101
              74 H      7.032409873237    8.053693004429    1.139550719603
              75 H      7.197177297143    5.576584153110    1.133700386423
              76 H      1.678762578177    2.756297158522    0.100309643541
              77 C      6.206424498694    0.440275592147    1.886655480348
              78 O      5.787255977735    0.467622173178    2.930220908418
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    79 
    Geometry Index:     64 
    Coordinates:
               0 C     -1.337871300520   -0.137050564134    0.243008821936
               1 C     -0.818413442637    0.486904245160   -0.891441546869
               2 C      0.560543826549    0.593346740567   -1.063334800664
               3 C      1.442144987212    0.074026342733   -0.104653451954
               4 C      0.909370922471   -0.551638719983    1.031586722035
               5 C     -0.469590913747   -0.654271472672    1.204800185868
               6 C      2.914852030848    0.176661600835   -0.290953084242
               7 C      3.482061036065    1.464742473314   -0.326991048597
               8 C      2.742590208400    2.686926549560   -0.116520509628
               9 C      3.635283236089    3.711704615712   -0.223931953552
              10 C      4.922794368884    3.117641151993   -0.497287661505
              11 C      6.115017122091    3.847871304644   -0.662772924924
              12 C      7.391687573612    3.280162831933   -0.834685976742
              13 N      7.690572362107    1.947692285136   -0.801587779069
              14 C      9.035740988235    1.829999226532   -1.008756539620
              15 C      9.765550974815    0.626947865920   -1.052696747121
              16 C      9.204464682052   -0.661250842261   -0.961303801215
              17 C      9.971331170645   -1.884943569860   -0.937205967048
              18 C      9.076968040230   -2.909310025284   -0.843532193580
              19 C      7.761709420908   -2.314060502571   -0.810248377837
              20 N      7.872939225185   -0.953478069001   -0.872254891029
              21 C      6.561580493885   -3.043702552033   -0.716003572686
              22 C      5.277805108972   -2.475316258002   -0.614307685556
              23 C      4.048998001208   -3.234023906189   -0.609494942176
              24 C      3.030997898575   -2.335365258590   -0.489635024902
              25 C      3.635557681803   -1.025481708674   -0.421573959644
              26 N      4.992941939889   -1.142278991559   -0.520941950356
              27 C      6.655261709031   -4.529309030412   -0.723705143321
              28 C      7.136602610197   -5.210597800546   -1.850556142328
              29 C      7.221741448995   -6.601800314230   -1.855912827336
              30 C      6.831056270748   -7.332928709411   -0.733833489011
              31 C      6.352009742938   -6.664785229873    0.393302753936
              32 C      6.262477339411   -5.273964362590    0.397674673726
              33 C     11.241729364677    0.723509159157   -1.216661802918
              34 C     12.031887915773    1.331563587943   -0.230932800775
              35 C     13.414673927885    1.417695719334   -0.382903503227
              36 C     14.028323725188    0.901095134000   -1.524163095329
              37 C     13.251131605785    0.296646873940   -2.512483452269
              38 C     11.868786900336    0.206789326782   -2.359417912453
              39 C      9.611121492548    3.139970075724   -1.206359403049
              40 C      8.592023557934    4.038820695680   -1.098630943993
              41 C      6.016897379635    5.332989040967   -0.659730888088
              42 C      5.298062560459    6.001536114615   -1.660954750221
              43 C      5.207645502304    7.392289947143   -1.661282468987
              44 C      5.830856383830    8.135073487243   -0.658226540646
              45 C      6.546760430360    7.479727907048    0.343977425742
              46 C      6.641765866137    6.089170882487    0.342118332553
              47 N      4.798569656927    1.757925791570   -0.549605931995
              48 H     -2.419095189771   -0.220228427204    0.377652153894
              49 H     -1.491312121694    0.890474223486   -1.652064083532
              50 H      0.964457860512    1.075227285891   -1.957004243432
              51 H      1.586769643280   -0.953850158322    1.788962520985
              52 H     -0.867662350990   -1.140147247075    2.099046193162
              53 H      3.438384982678    4.775213888854   -0.108705422531
              54 H     11.056079145619   -1.955626117101   -0.971330562249
              55 H      9.294449188617   -3.973539861719   -0.787457484213
              56 Zn     6.364434974935    0.402903602961   -0.512304435480
              57 H      3.970379515061   -4.314799628441   -0.704008618128
              58 H      1.963683246495   -2.543726638775   -0.469413726232
              59 H      7.437789362567   -4.640949634475   -2.733069452989
              60 H      7.592854389406   -7.117888061613   -2.744781858987
              61 H      6.899444953513   -8.423491076823   -0.737838654753
              62 H      6.047942390016   -7.229544216251    1.278080487762
              63 H      5.892353507737   -4.752805232827    1.283985435579
              64 H     11.555164041626    1.730692147271    0.667680455161
              65 H     14.016611061452    1.888211733584    0.398431657210
              66 H     15.112373093790    0.969358281123   -1.643362242959
              67 H     13.723283025266   -0.106006875031   -3.412001923326
              68 H     11.261686510754   -0.261929441820   -3.137789459741
              69 H     10.657023386576    3.347960645060   -1.420868911261
              70 H      8.648303678760    5.119472552208   -1.208272004678
              71 H      4.814102900934    5.421134949752   -2.450319664718
              72 H      4.649149904538    7.898537210117   -2.452475899694
              73 H      5.758328800404    9.225398814308   -0.657423680420
              74 H      7.033379191627    8.054683049458    1.135701022310
              75 H      7.198559443007    5.577641298691    1.131020559480
              76 H      1.679368595843    2.756083448583    0.102171066537
              77 C      6.207208534413    0.440376481752    1.885877309669
              78 O      5.789572298103    0.468601914576    2.930026038241
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    79 
    Geometry Index:     65 
    Coordinates:
               0 C     -1.336048378293   -0.136280633985    0.257117871957
               1 C     -0.819382689871    0.487559606557   -0.878701020814
               2 C      0.559138336352    0.593741444783   -1.054065550773
               3 C      1.443086925664    0.074294209002   -0.097574905125
               4 C      0.913126571941   -0.551360709293    1.039959403494
               5 C     -0.465419715086   -0.653687474699    1.216678342968
               6 C      2.915352728435    0.176590038982   -0.287640930788
               7 C      3.482989189758    1.464443188816   -0.325185029289
               8 C      2.744430725075    2.686738985346   -0.112524614388
               9 C      3.636963628330    3.711303429960   -0.222610236448
              10 C      4.923622740012    3.117071906583   -0.499540689601
              11 C      6.115393524935    3.847520722032   -0.667484665711
              12 C      7.392177157155    3.280058856546   -0.839047246290
              13 N      7.691499449695    1.947895285721   -0.800829737456
              14 C      9.036323547279    1.829421799118   -1.008232470796
              15 C      9.765994936891    0.626062937892   -1.048904435436
              16 C      9.204211025137   -0.661848645640   -0.959097575975
              17 C      9.970400130131   -1.886052902214   -0.935799104021
              18 C      9.075444202945   -2.910092923510   -0.845576140568
              19 C      7.760366098993   -2.314319375636   -0.813041934128
              20 N      7.872261866105   -0.953643601366   -0.872482761544
              21 C      6.560170063369   -3.044031388902   -0.720654497911
              22 C      5.276520547089   -2.475804037652   -0.617650402109
              23 C      4.047369841461   -3.234229869390   -0.611960114440
              24 C      3.029979259971   -2.335481160683   -0.488504830841
              25 C      3.635205819633   -1.025731948539   -0.420272674413
              26 N      4.992240801937   -1.142943674021   -0.522249490416
              27 C      6.653580765510   -4.529704499361   -0.731423027226
              28 C      7.133396310327   -5.208714968833   -1.860330852025
              29 C      7.218158942537   -6.599903373535   -1.868847762171
              30 C      6.828628139171   -7.333369745258   -0.747841955808
              31 C      6.351235826025   -6.667505903752    0.381311451314
              32 C      6.262106130085   -5.276651450133    0.388807596948
              33 C     11.242584550655    0.723300393782   -1.208214520294
              34 C     12.028311394902    1.334704331444   -0.221006847557
              35 C     13.411506733082    1.422305620993   -0.367909155563
              36 C     14.030147845373    0.903864320190   -1.505639948494
              37 C     13.257444981399    0.296198486626   -2.495533478789
              38 C     11.874640867172    0.204922508737   -2.347504729975
              39 C      9.611509490336    3.138775497312   -1.211171648967
              40 C      8.592362500655    4.037899569066   -1.106348734297
              41 C      6.016863792990    5.332557608693   -0.667020954749
              42 C      5.294178156904    5.998816192531   -1.667129758347
              43 C      5.203034588731    7.389477949753   -1.670005617947
              44 C      5.829263080329    8.134681241660   -0.670577709597
              45 C      6.549033102827    7.481703305602    0.330365903170
              46 C      6.644870083608    6.091192242193    0.330953361158
              47 N      4.799005136630    1.757244199987   -0.551688646356
              48 H     -2.416939218764   -0.219266371709    0.394523138056
              49 H     -1.494182344661    0.891186492370   -1.637605823607
              50 H      0.960982045846    1.075512958652   -1.948726711065
              51 H      1.592501314319   -0.953736373141    1.795475883029
              52 H     -0.861401342961   -1.139531271005    2.111871257291
              53 H      3.441018099241    4.774930430977   -0.106868883675
              54 H     11.055174670224   -1.956920149350   -0.968249712674
              55 H      9.291593376179   -3.974691445795   -0.791402967770
              56 Zn     6.364966751190    0.403365551907   -0.513014868828
              57 H      3.968339938845   -4.314833488453   -0.708138415383
              58 H      1.962525109858   -2.542973128522   -0.466236039311
              59 H      7.433735607827   -4.637221945520   -2.741947703257
              60 H      7.588032447655   -7.114156710764   -2.759294726729
              61 H      6.896675767581   -8.423940752083   -0.754311901774
              62 H      6.048092876558   -7.234055987552    1.265262064856
              63 H      5.893179692747   -4.757252731645    1.276654300256
              64 H     11.547337637681    1.735265097695    0.674714235124
              65 H     14.009965584101    1.895439401887    0.414516962624
              66 H     15.114537451922    0.973229615447   -1.621011368475
              67 H     13.733416192077   -0.107734636843   -3.392462704945
              68 H     11.271198669702   -0.266014561833   -3.127369162351
              69 H     10.657337843639    3.345742396494   -1.427067370255
              70 H      8.648174121585    5.118129866268   -1.220392173003
              71 H      4.807834603143    5.416662433574   -2.453731238610
              72 H      4.641557879319    7.893760387634   -2.460342755866
              73 H      5.756038617712    9.224956954160   -0.671707733447
              74 H      7.038085043821    8.058445083263    1.119285297198
              75 H      7.204735032607    5.581675086463    1.118989438699
              76 H      1.681818116494    2.755411046906    0.109244975453
              77 C      6.206586388246    0.441081860131    1.881510938778
              78 O      5.793882271975    0.469859296880    2.927600246100
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    79 
    Geometry Index:     66 
    Coordinates:
               0 C     -1.335730660555   -0.136114239084    0.258850713478
               1 C     -0.819501702343    0.487500132827   -0.877293485417
               2 C      0.558950765025    0.593643826668   -1.053212372946
               3 C      1.443264583928    0.074373653443   -0.096965100822
               4 C      0.913741689732   -0.551033999376    1.040906367442
               5 C     -0.464733980093   -0.653326588461    1.218182099240
               6 C      2.915460205242    0.176630091595   -0.287576335991
               7 C      3.483105693231    1.464474080760   -0.325477217764
               8 C      2.744593419925    2.686783864136   -0.112755393838
               9 C      3.637095853375    3.711337183583   -0.223151643594
              10 C      4.923728126002    3.117073325663   -0.500142828113
              11 C      6.115514044513    3.847546932723   -0.667985903880
              12 C      7.392331864633    3.280100511169   -0.839320384809
              13 N      7.691615704653    1.947938817800   -0.800889585810
              14 C      9.036454856073    1.829381691317   -1.008114574434
              15 C      9.766070507305    0.625979160070   -1.048615913340
              16 C      9.204213135316   -0.661892687812   -0.958835488808
              17 C      9.970361049985   -1.886125132014   -0.935338243484
              18 C      9.075347300269   -2.910163866056   -0.845782264777
              19 C      7.760293756794   -2.314345869961   -0.813081046225
              20 N      7.872239797953   -0.953662851188   -0.872316536381
              21 C      6.560106021352   -3.044079546505   -0.720953144114
              22 C      5.276456680892   -2.475865281287   -0.617894758559
              23 C      4.047290051850   -3.234267488178   -0.611828851360
              24 C      3.029932884386   -2.335453244086   -0.488553325232
              25 C      3.635228478078   -1.025732051869   -0.420245224338
              26 N      4.992233791838   -1.143006027857   -0.522385068159
              27 C      6.653562369380   -4.529739895319   -0.732002799111
              28 C      7.133851057610   -5.208477472485   -1.860871978947
              29 C      7.218685454330   -6.599657382742   -1.869671434303
              30 C      6.828744660335   -7.333400324458   -0.748988477223
              31 C      6.350880419017   -6.667813187739    0.380129822872
              32 C      6.261699921008   -5.276964294373    0.387909983979
              33 C     11.242689606911    0.723175807784   -1.207695605830
              34 C     12.028230713643    1.334600852492   -0.220338529887
              35 C     13.411449261385    1.422236526149   -0.366978655180
              36 C     14.030308218910    0.903820385964   -1.504607508777
              37 C     13.257794996984    0.296173297565   -2.494657090680
              38 C     11.874965617874    0.204866514546   -2.346887286233
              39 C      9.611770734810    3.138718087491   -1.210819355104
              40 C      8.592515080617    4.037831699035   -1.106963060892
              41 C      6.016917244612    5.332574450180   -0.667624663086
              42 C      5.294247117714    5.998714171704   -1.667827030977
              43 C      5.202967644767    7.389366536407   -1.670790036869
              44 C      5.829023877477    8.134692403291   -0.671346429817
              45 C      6.548743580933    7.481834189999    0.329713731741
              46 C      6.644716200734    6.091336864232    0.330382467760
              47 N      4.799077601658    1.757251239392   -0.552299171125
              48 H     -2.416568590219   -0.219058203241    0.396696534809
              49 H     -1.494595936690    0.890989674892   -1.636008830519
              50 H      0.960459114581    1.075255202252   -1.948109682680
              51 H      1.593416864922   -0.953248305349    1.796240977692
              52 H     -0.860374530303   -1.138983737112    2.113627268057
              53 H      3.441180808278    4.774972281415   -0.107438312053
              54 H     11.055140396896   -1.957024318158   -0.967520315992
              55 H      9.291434541676   -3.974794085727   -0.791900400676
              56 Zn     6.365053706926    0.403433626844   -0.513361150264
              57 H      3.968214578765   -4.314885500776   -0.707836211753
              58 H      1.962470394897   -2.542893042043   -0.466228592952
              59 H      7.434537868595   -4.636767105231   -2.742232568889
              60 H      7.588949347668   -7.113690625321   -2.760082698317
              61 H      6.896852419107   -8.423966212243   -0.755678838222
              62 H      6.047418009817   -7.234580038662    1.263831946435
              63 H      5.892410966471   -4.757780346767    1.275732707891
              64 H     11.547071221033    1.735140257391    0.675294080743
              65 H     14.009759274815    1.895370533338    0.415561121081
              66 H     15.114716424891    0.973213741753   -1.619785506071
              67 H     13.733941115309   -0.107724009571   -3.391509235579
              68 H     11.271675422589   -0.266050536821   -3.126881020532
              69 H     10.657690592948    3.345642390824   -1.426322927841
              70 H      8.648343092521    5.118013607919   -1.221428654139
              71 H      4.808027230294    5.416472293389   -2.454439423290
              72 H      4.641510912840    7.893546116421   -2.461207113969
              73 H      5.755680509629    9.224960025141   -0.672537481014
              74 H      7.037638189948    8.058659980478    1.118669579595
              75 H      7.204511596675    5.581928423261    1.118536742938
              76 H      1.682035793105    2.755466358166    0.109283080448
              77 C      6.204371123553    0.441699843793    1.880732553848
              78 O      5.790603238392    0.469158842609    2.926444990936
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    79 
    Geometry Index:     67 
    Coordinates:
               0 C     -1.335509154839   -0.136049084096    0.259859651365
               1 C     -0.819622496863    0.487375497276   -0.876545449806
               2 C      0.558776453693    0.593521369894   -1.052887592044
               3 C      1.443372761086    0.074442819541   -0.096804630507
               4 C      0.914193929199   -0.550773793458    1.041328951083
               5 C     -0.464224631723   -0.653072594718    1.219031986516
               6 C      2.915520983174    0.176684289110   -0.287782909894
               7 C      3.483164225837    1.464524294350   -0.325968221895
               8 C      2.744583564032    2.686842350485   -0.113513721935
               9 C      3.637053434480    3.711412231767   -0.224027546098
              10 C      4.923740086404    3.117140623094   -0.500758096140
              11 C      6.115552512927    3.847669768499   -0.668317642298
              12 C      7.392424867553    3.280260710194   -0.839272948245
              13 N      7.691624717595    1.948090961546   -0.800895115331
              14 C      9.036524660944    1.829487539419   -1.007719523409
              15 C      9.766048917442    0.626034960357   -1.048209597542
              16 C      9.204132266597   -0.661800386987   -0.958365642992
              17 C      9.970290629556   -1.886019637237   -0.934932554598
              18 C      9.075299088988   -2.910078513812   -0.845433617605
              19 C      7.760222187679   -2.314307985287   -0.812772197686
              20 N      7.872155147109   -0.953604200614   -0.871821215335
              21 C      6.560066951443   -3.044133663083   -0.720897357145
              22 C      5.276380105532   -2.475960836457   -0.617907522709
              23 C      4.047173915563   -3.234295375944   -0.611905598751
              24 C      3.029855671949   -2.335432888791   -0.488554065019
              25 C      3.635206380587   -1.025738750865   -0.420345286258
              26 N      4.992197701448   -1.143093981360   -0.522430169305
              27 C      6.653658514370   -4.529772026985   -0.732131844932
              28 C      7.134404327133   -5.208284574864   -1.860941663840
              29 C      7.219431935096   -6.599449264006   -1.869924240463
              30 C      6.829219482496   -7.333421724292   -0.749490521181
              31 C      6.350879860494   -6.668072850771    0.379570307613
              32 C      6.261520818002   -5.277240306855    0.387536141951
              33 C     11.242671976836    0.723051634817   -1.207477934839
              34 C     12.028476660478    1.333975075866   -0.220004267513
              35 C     13.411685309620    1.421455774005   -0.366837866245
              36 C     14.030269348393    0.903373974888   -1.504775090575
              37 C     13.257495659642    0.296223405725   -2.494918171926
              38 C     11.874676145724    0.205075373454   -2.346953868639
              39 C      9.611966401900    3.138823368344   -1.210104037233
              40 C      8.592735389228    4.037981876116   -1.106370003372
              41 C      6.016903729185    5.332689044827   -0.667938568561
              42 C      5.294450837226    5.998819481878   -1.668297311438
              43 C      5.203121371860    7.389471198943   -1.671257438230
              44 C      5.828931611627    8.134807811627   -0.671672470212
              45 C      6.548444869592    7.481955902382    0.329546391375
              46 C      6.644447812722    6.091465116994    0.330218584141
              47 N      4.799137796127    1.757322677082   -0.552786300200
              48 H     -2.416305355331   -0.218982946753    0.398038158952
              49 H     -1.494946319251    0.890732958493   -1.635126436159
              50 H      0.960017618757    1.075012164584   -1.947969441391
              51 H      1.594101098634   -0.952839094917    1.796536993088
              52 H     -0.859590160043   -1.138578813497    2.114680183250
              53 H      3.441056252574    4.775050337898   -0.108481011383
              54 H     11.055071449408   -1.956930267664   -0.967082947294
              55 H      9.291472936835   -3.974690569861   -0.791568548699
              56 Zn     6.365031982820    0.403450216478   -0.513463755251
              57 H      3.968019334278   -4.314909791977   -0.707880021624
              58 H      1.962393155385   -2.542874790315   -0.466187742392
              59 H      7.435309369731   -4.636402456268   -2.742116580883
              60 H      7.590072824239   -7.113295026059   -2.760286158026
              61 H      6.897487891905   -8.423976722531   -0.756323680169
              62 H      6.047215674916   -7.235022441639    1.263085994942
              63 H      5.891919036371   -4.758246246195    1.275339414919
              64 H     11.547540400265    1.734252800025    0.675865227364
              65 H     14.010200049215    1.894194688890    0.415783776938
              66 H     15.114669581714    0.972646986453   -1.620103427338
              67 H     13.733442712087   -0.107425222114   -3.391987797921
              68 H     11.271171467987   -0.265484224372   -3.126999458497
              69 H     10.657965567326    3.345767302356   -1.425202732628
              70 H      8.648699002117    5.118183079585   -1.220600127370
              71 H      4.808417353544    5.416568515971   -2.455019008486
              72 H      4.641817113467    7.893642086353   -2.461788526192
              73 H      5.755558150851    9.225073377197   -0.672865967551
              74 H      7.037149009435    8.058784147919    1.118618870593
              75 H      7.204074893268    5.582074099668    1.118504415997
              76 H      1.682023271414    2.755581444020    0.108498766156
              77 C      6.202207687847    0.442535222051    1.880235143712
              78 O      5.788083213092    0.468044494229    2.925858231246
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    79 
    Geometry Index:     68 
    Coordinates:
               0 C     -1.335260291388   -0.135937905873    0.260875151174
               1 C     -0.819736026073    0.487026741665   -0.875946958743
               2 C      0.558606094994    0.593150876114   -1.052754949727
               3 C      1.443503938417    0.074507526561   -0.096720462576
               4 C      0.914687234317   -0.550273156736    1.041819349700
               5 C     -0.463671640015   -0.652542508310    1.219997215617
               6 C      2.915619563352    0.176704766100   -0.288051420899
               7 C      3.483306974354    1.464524596485   -0.326457069302
               8 C      2.744602050764    2.686841712723   -0.114395144759
               9 C      3.637017378325    3.711454429337   -0.224954838486
              10 C      4.923786025400    3.117222086147   -0.501376365151
              11 C      6.115586669936    3.847883674024   -0.668634257728
              12 C      7.392546188060    3.280562108388   -0.839143705182
              13 N      7.691608109260    1.948385784575   -0.801020205289
              14 C      9.036576773683    1.829725471967   -1.007279278535
              15 C      9.765935108557    0.626197763953   -1.047781059563
              16 C      9.203933333546   -0.661596551270   -0.957879077186
              17 C      9.970133738744   -1.885774298753   -0.934722701968
              18 C      9.075214382830   -2.909880934025   -0.845085015232
              19 C      7.760084104268   -2.314227195793   -0.812450420416
              20 N      7.871952233561   -0.953477541292   -0.871263660851
              21 C      6.559992420930   -3.044234531479   -0.720846875477
              22 C      5.276237760469   -2.476163338176   -0.618022981273
              23 C      4.046982587207   -3.234411339692   -0.612135618496
              24 C      3.029710358574   -2.335479376715   -0.488761476481
              25 C      3.635146222634   -1.025828374799   -0.420563583384
              26 N      4.992106435961   -1.143300773600   -0.522670594280
              27 C      6.653760644037   -4.529842671010   -0.732195150927
              28 C      7.134928857111   -5.208177913212   -1.860939982062
              29 C      7.220171940713   -6.599325833022   -1.870053145586
              30 C      6.829732028653   -7.333488910616   -0.749828155924
              31 C      6.350928112248   -6.668337805976    0.379155710739
              32 C      6.261363041711   -5.277525282138    0.387251507224
              33 C     11.242571857615    0.722955523434   -1.207254023827
              34 C     12.028746440498    1.333098387221   -0.219589428969
              35 C     13.411943134718    1.420343705405   -0.366694485917
              36 C     14.030133700989    0.902797870651   -1.505096554368
              37 C     13.256985337168    0.296412190036   -2.495407033509
              38 C     11.874177341501    0.205502425269   -2.347167506893
              39 C      9.612226265095    3.139071037924   -1.209077272967
              40 C      8.593057819117    4.038301632042   -1.105325585258
              41 C      6.016832983774    5.332894018798   -0.668248053574
              42 C      5.294783181805    5.999010381551   -1.668901960032
              43 C      5.203402728432    7.389661093376   -1.671884953177
              44 C      5.828789554823    8.135017834406   -0.672054919841
              45 C      6.547933497609    7.482182116936    0.329445661952
              46 C      6.643967820183    6.091695771431    0.330149491440
              47 N      4.799316072961    1.757388357866   -0.553123591323
              48 H     -2.416012359459   -0.218842322116    0.399416122288
              49 H     -1.495302524785    0.890050790742   -1.634488470295
              50 H      0.959560197429    1.074297681524   -1.948150064509
              51 H      1.594837501250   -0.951998751483    1.796989548557
              52 H     -0.858744443539   -1.137688769722    2.115969247509
              53 H      3.440866946782    4.775086256085   -0.109627574580
              54 H     11.054913159340   -1.956676090404   -0.966971343389
              55 H      9.291570813365   -3.974448454686   -0.791190832782
              56 Zn     6.364966128583    0.403334279720   -0.513398332117
              57 H      3.967713002579   -4.315020367314   -0.708089483934
              58 H      1.962250760190   -2.542943377331   -0.466403507454
              59 H      7.435981830027   -4.636162513180   -2.741975010435
              60 H      7.591159100169   -7.113014075587   -2.760361918212
              61 H      6.898170307389   -8.424032462905   -0.756762102760
              62 H      6.047082173848   -7.235441292995    1.262509764330
              63 H      5.891461492093   -4.758696171742    1.275026553488
              64 H     11.548131184809    1.732984195472    0.676627180193
              65 H     14.010752915477    1.892479835879    0.416064960675
              66 H     15.114523914638    0.971893054660   -1.620629901966
              67 H     13.732643406657   -0.106839218496   -3.392808707364
              68 H     11.270357560736   -0.264511625455   -3.127303076582
              69 H     10.658334085252    3.346055295119   -1.423612494520
              70 H      8.649236847010    5.118547178406   -1.219047970279
              71 H      4.809085335971    5.416745815442   -2.455821224663
              72 H      4.642392243293    7.893816305574   -2.462634519036
              73 H      5.755391438101    9.225281394601   -0.673274570011
              74 H      7.036320942673    8.059021094077    1.118706013698
              75 H      7.203303854629    5.582333238966    1.118662849816
              76 H      1.682023225337    2.755657471780    0.107488751563
              77 C      6.200392980135    0.443200907032    1.879710709956
              78 O      5.786756888592    0.466149056439    2.925578840108
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    79 
    Geometry Index:     69 
    Coordinates:
               0 C     -1.335215306810   -0.135880619509    0.260976654466
               1 C     -0.819799051692    0.487047434158   -0.875916741074
               2 C      0.558524274736    0.593147455636   -1.052872284171
               3 C      1.443521084234    0.074529923047   -0.096912466643
               4 C      0.914808928859   -0.550230055285    1.041685871433
               5 C     -0.463531623803   -0.652482299322    1.220012974102
               6 C      2.915620649686    0.176711537238   -0.288370773241
               7 C      3.483336553170    1.464522615070   -0.326773818111
               8 C      2.744593690510    2.686832418767   -0.114778661734
               9 C      3.636992314444    3.711459955293   -0.225313509732
              10 C      4.923795809985    3.117246990431   -0.501608829033
              11 C      6.115590948698    3.847953585356   -0.668731668180
              12 C      7.392574761950    3.280669707622   -0.839201342916
              13 N      7.691606425675    1.948493312467   -0.801276362152
              14 C      9.036581755893    1.829829387519   -1.007394971637
              15 C      9.765883960744    0.626273861920   -1.047947130488
              16 C      9.203841817806   -0.661515098275   -0.958110400350
              17 C      9.970054241039   -1.885684333035   -0.934999895031
              18 C      9.075158874469   -2.909804517436   -0.845325684712
              19 C      7.760017110996   -2.314181107348   -0.812623996643
              20 N      7.871861264467   -0.953418747958   -0.871457609649
              21 C      6.559954254107   -3.044241981880   -0.720962676024
              22 C      5.276179039471   -2.476200311085   -0.618224100342
              23 C      4.046922474415   -3.234451299334   -0.612239441305
              24 C      3.029659265659   -2.335509195795   -0.488838480941
              25 C      3.635101383036   -1.025847574456   -0.420869350852
              26 N      4.992049590324   -1.143345919028   -0.523015110557
              27 C      6.653756747636   -4.529840104300   -0.732075776522
              28 C      7.134982550728   -5.208344769594   -1.860704992000
              29 C      7.220264891455   -6.599488942182   -1.869613434063
              30 C      6.829801058790   -7.333501855721   -0.749295114746
              31 C      6.350933885031   -6.668191597727    0.379566846056
              32 C      6.261338167686   -5.277381800313    0.387454079201
              33 C     11.242534346462    0.722963366082   -1.207344481418
              34 C     12.028756721891    1.332798629979   -0.219531977475
              35 C     13.411961654659    1.419949050671   -0.366592953637
              36 C     14.030125340565    0.902617180908   -1.505108448220
              37 C     13.256933282294    0.296531949198   -2.495568535170
              38 C     11.874115942996    0.205712440427   -2.347364681004
              39 C      9.612280206283    3.139189494818   -1.209004409352
              40 C      8.593134520106    4.038433749254   -1.105136900593
              41 C      6.016799963871    5.332958424434   -0.668192449734
              42 C      5.294791681532    5.999163245833   -1.668818774132
              43 C      5.203353477989    7.389809154795   -1.671651273824
              44 C      5.828639401131    8.135081727805   -0.671694469206
              45 C      6.547733295517    7.482160827038    0.329787134585
              46 C      6.643819695043    6.091678793484    0.330340512023
              47 N      4.799360617917    1.757410171232   -0.553368538701
              48 H     -2.415954290926   -0.218765005505    0.399631634353
              49 H     -1.495439109142    0.890061356596   -1.634397983288
              50 H      0.959389674226    1.074267393566   -1.948322454121
              51 H      1.595040111028   -0.951959890009    1.796782225622
              52 H     -0.858519495994   -1.137612111967    2.116031619274
              53 H      3.440797809629    4.775088610127   -0.110025532229
              54 H     11.054831711758   -1.956582726379   -0.967284734354
              55 H      9.291568458830   -3.974361222329   -0.791416344226
              56 Zn     6.364936540704    0.403258597436   -0.513485471901
              57 H      3.967633731605   -4.315070248385   -0.708076049790
              58 H      1.962205514791   -2.542997768091   -0.466353723489
              59 H      7.436040898832   -4.636457858236   -2.741821566911
              60 H      7.591298722266   -7.113296167738   -2.759834055310
              61 H      6.898271237976   -8.424044118994   -0.756064052400
              62 H      6.047060451388   -7.235176102444    1.262987747005
              63 H      5.891386051210   -4.758431998843    1.275139483749
              64 H     11.548169383888    1.732513587322    0.676776785807
              65 H     14.010804359563    1.891841171317    0.416288272994
              66 H     15.114523449572    0.971635704012   -1.620609565866
              67 H     13.732570578115   -0.106556392322   -3.393054495810
              68 H     11.270260339342   -0.264078357962   -3.127607272541
              69 H     10.658405572219    3.346196429360   -1.423432671613
              70 H      8.649370107451    5.118698900971   -1.218644656724
              71 H      4.809164091239    5.416966463597   -2.455831948996
              72 H      4.642373816421    7.894030134439   -2.462380736846
              73 H      5.755193802132    9.225342039161   -0.672794946540
              74 H      7.036033156873    8.058932480468    1.119151079011
              75 H      7.203103941035    5.582242748859    1.118844040467
              76 H      1.682000827195    2.755660549152    0.107036482421
              77 C      6.200541048612    0.443070212465    1.879319906769
              78 O      5.787916566512    0.465261329459    2.925591428937
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    79 
    Geometry Index:     70 
    Coordinates:
               0 C     -1.335150709848   -0.135734153999    0.261266133228
               1 C     -0.819883527116    0.486961200347   -0.875826733232
               2 C      0.558413299665    0.592979511252   -1.053010287593
               3 C      1.443549912333    0.074517950513   -0.097088324045
               4 C      0.914981312795   -0.550015634953    1.041698938467
               5 C     -0.463334569052   -0.652188713790    1.220259465545
               6 C      2.915626362160    0.176655342785   -0.288758964198
               7 C      3.483392288888    1.464449110703   -0.327174180505
               8 C      2.744633188746    2.686743130720   -0.115136330979
               9 C      3.637017098645    3.711382006259   -0.225604311091
              10 C      4.923828780667    3.117209072422   -0.501935445010
              11 C      6.115600027909    3.847975248811   -0.668953970801
              12 C      7.392604874060    3.280752799185   -0.839456050830
              13 N      7.691630201667    1.948591741683   -0.801721441574
              14 C      9.036589338890    1.829928615078   -1.007739467232
              15 C      9.765832148568    0.626344520333   -1.048310510264
              16 C      9.203739429276   -0.661438113244   -0.958627736089
              17 C      9.969956620832   -1.885606792759   -0.935577950191
              18 C      9.075086206306   -2.909735418547   -0.845841179753
              19 C      7.759930643449   -2.314146835111   -0.813108186285
              20 N      7.871752339850   -0.953366926216   -0.871968109488
              21 C      6.559911616186   -3.044271284691   -0.721319278792
              22 C      5.276109924216   -2.476279617860   -0.618659010909
              23 C      4.046864025374   -3.234565823175   -0.612392443780
              24 C      3.029602610372   -2.335620285157   -0.489006817511
              25 C      3.635037469246   -1.025929850667   -0.421317092266
              26 N      4.991958522915   -1.143440507028   -0.523701213431
              27 C      6.653730064810   -4.529865011006   -0.732045628490
              28 C      7.134674688666   -5.208697477007   -1.860613648727
              29 C      7.219951979463   -6.599839162216   -1.869177768186
              30 C      6.829762659741   -7.333557591114   -0.748561337931
              31 C      6.351176738118   -6.667932209707    0.380229377014
              32 C      6.261587435059   -5.277120269278    0.387759872187
              33 C     11.242512484144    0.723026915659   -1.207401609034
              34 C     12.028587845559    1.332685849248   -0.219376670526
              35 C     13.411816825337    1.419824705477   -0.366179345795
              36 C     14.030174758719    0.902662751870   -1.504666546028
              37 C     13.257133090019    0.296759105357   -2.495360731574
              38 C     11.874289555310    0.205953916007   -2.347405316468
              39 C      9.612341812773    3.139313310700   -1.209130911379
              40 C      8.593204754436    4.038555830263   -1.105185417125
              41 C      6.016793021902    5.332976339711   -0.668143963054
              42 C      5.294759221135    5.999360923847   -1.668641264205
              43 C      5.203292288185    7.390001474632   -1.671219251642
              44 C      5.828580114738    8.135107655082   -0.671134515502
              45 C      6.547709090841    7.482015918905    0.330207889029
              46 C      6.643818151875    6.091535316072    0.330506485517
              47 N      4.799425477486    1.757359845561   -0.553770395038
              48 H     -2.415871566698   -0.218548361840    0.400102477891
              49 H     -1.495626217963    0.889853965474   -1.634280719026
              50 H      0.959158418529    1.073918489483   -1.948612210719
              51 H      1.595330110665   -0.951623284515    1.796755467339
              52 H     -0.858210309105   -1.137140158991    2.116424397828
              53 H      3.440808770747    4.775001075028   -0.110257590136
              54 H     11.054731426175   -1.956495830385   -0.967924064923
              55 H      9.291529160981   -3.974284617286   -0.791922518248
              56 Zn     6.364925498560    0.403055698945   -0.513695234779
              57 H      3.967570938818   -4.315200319794   -0.708049930897
              58 H      1.962157234934   -2.543135656689   -0.466334554509
              59 H      7.435502820191   -4.637057632822   -2.741969746748
              60 H      7.590760187180   -7.113882050066   -2.759356476832
              61 H      6.898229471597   -8.424101372117   -0.755052222464
              62 H      6.047506591616   -7.234679399127    1.263872800396
              63 H      5.891836998643   -4.757927731539    1.275389636796
              64 H     11.547844169745    1.732278065946    0.676905954298
              65 H     14.010537685780    1.891579510115    0.416877972568
              66 H     15.114593543392    0.971666897975   -1.619975476193
              67 H     13.732913743540   -0.106187617207   -3.392834513664
              68 H     11.270556249124   -0.263691517660   -3.127830215654
              69 H     10.658484833495    3.346338575109   -1.423462766225
              70 H      8.649473497450    5.118841661522   -1.218494194780
              71 H      4.809130881349    5.417300369574   -2.455754943511
              72 H      4.642290633048    7.894355047275   -2.461848315570
              73 H      5.755110272462    9.225366034384   -0.672035154000
              74 H      7.036012674865    8.058656540279    1.119665173270
              75 H      7.203123434472    5.581949591412    1.118899959412
              76 H      1.682037113064    2.755555899192    0.106663679853
              77 C      6.200542560686    0.442755822148    1.878548156545
              78 O      5.788488677347    0.464515875218    2.925040368248
