-------------------------------------------------------------
----------------------- !PROPERTIES! ------------------------
-------------------------------------------------------------
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 1
   prop. index: 1
        Diskflag:     2
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 1
   prop. index: 1
        SCF Energy:    -1171.1941854891
# -----------------------------------------------------------
$ Mayer_Pop
   description: The Mayer population analysis
   geom. index: 1
   prop. index: 1
     Number of atoms                     : 90
     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     6.1619     6.0000    -0.1619     3.8818     3.8818    -0.0000
  1   0     6.2011     6.0000    -0.2011     3.9226     3.9226    -0.0000
  2   0     6.0304     6.0000    -0.0304     3.8458     3.8458    -0.0000
  3   0     6.1939     6.0000    -0.1939     3.8979     3.8979     0.0000
  4   0     6.1763     6.0000    -0.1763     3.8731     3.8731    -0.0000
  5   0     0.9166     1.0000     0.0834     0.9758     0.9758     0.0000
  6   0     0.9162     1.0000     0.0838     0.9744     0.9744     0.0000
  7   0     0.9183     1.0000     0.0817     0.9710     0.9710     0.0000
  8   0     0.9091     1.0000     0.0909     0.9784     0.9784     0.0000
  9   0     1.0057     1.0000    -0.0057     1.0431     1.0431     0.0000
 10   0     0.9081     1.0000     0.0919     0.9757     0.9757     0.0000
 11   0     0.9149     1.0000     0.0851     0.9727     0.9727    -0.0000
 12   0     0.9169     1.0000     0.0831     0.9800     0.9800    -0.0000
 13   0     0.9297     1.0000     0.0703     0.9754     0.9754    -0.0000
 14   0     0.9082     1.0000     0.0918     0.9736     0.9736    -0.0000
 15   0     6.1692     6.0000    -0.1692     3.9132     3.9132    -0.0000
 16   0     6.1913     6.0000    -0.1913     3.9095     3.9095    -0.0000
 17   0     6.1288     6.0000    -0.1288     3.8305     3.8305     0.0000
 18   0     6.2064     6.0000    -0.2064     3.9247     3.9247    -0.0000
 19   0     6.1239     6.0000    -0.1239     3.8921     3.8921    -0.0000
 20   0     0.9173     1.0000     0.0827     0.9771     0.9771     0.0000
 21   0     0.9068     1.0000     0.0932     0.9706     0.9706     0.0000
 22   0     0.9178     1.0000     0.0822     0.9811     0.9811    -0.0000
 23   0     0.9281     1.0000     0.0719     0.9776     0.9776    -0.0000
 24   0     0.9260     1.0000     0.0740     0.9804     0.9804     0.0000
 25   0     0.9216     1.0000     0.0784     0.9846     0.9846     0.0000
 26   0     0.9233     1.0000     0.0767     0.9743     0.9743    -0.0000
 27   0     0.8967     1.0000     0.1033     0.9728     0.9728     0.0000
 28   0     0.9268     1.0000     0.0732     0.9764     0.9764     0.0000
 29   0     0.9159     1.0000     0.0841     0.9742     0.9742    -0.0000
 30   0     6.1735     6.0000    -0.1735     3.8673     3.8673     0.0000
 31   0     6.1728     6.0000    -0.1728     3.9436     3.9436     0.0000
 32   0     6.1282     6.0000    -0.1282     3.9089     3.9089    -0.0000
 33   0     6.2141     6.0000    -0.2141     3.8835     3.8835     0.0000
 34   0     6.1660     6.0000    -0.1660     3.8617     3.8617    -0.0000
 35   0     0.9118     1.0000     0.0882     0.9686     0.9686     0.0000
 36   0     0.9347     1.0000     0.0653     0.9801     0.9801    -0.0000
 37   0     0.9259     1.0000     0.0741     0.9787     0.9787     0.0000
 38   0     0.9198     1.0000     0.0802     0.9720     0.9720     0.0000
 39   0     0.9032     1.0000     0.0968     0.9727     0.9727    -0.0000
 40   0     0.9119     1.0000     0.0881     0.9766     0.9766    -0.0000
 41   0     0.9080     1.0000     0.0920     0.9719     0.9719     0.0000
 42   0     0.9072     1.0000     0.0928     0.9677     0.9677     0.0000
 43   0     0.9000     1.0000     0.1000     0.9679     0.9679    -0.0000
 44   0     0.9186     1.0000     0.0814     0.9875     0.9875    -0.0000
 45   0     6.1871     6.0000    -0.1871     3.9220     3.9220     0.0000
 46   0     6.0849     6.0000    -0.0849     3.8565     3.8565     0.0000
 47   0     6.1924     6.0000    -0.1924     3.9257     3.9257    -0.0000
 48   0     6.1474     6.0000    -0.1474     3.8849     3.8849     0.0000
 49   0     6.1727     6.0000    -0.1727     3.9020     3.9020    -0.0000
 50   0     0.9267     1.0000     0.0733     0.9780     0.9780     0.0000
 51   0     0.9060     1.0000     0.0940     0.9763     0.9763     0.0000
 52   0     0.9260     1.0000     0.0740     0.9798     0.9798     0.0000
 53   0     0.9468     1.0000     0.0532     0.9906     0.9906     0.0000
 54   0     0.9143     1.0000     0.0857     0.9809     0.9809    -0.0000
 55   0     0.9241     1.0000     0.0759     0.9740     0.9740    -0.0000
 56   0     0.9086     1.0000     0.0914     0.9750     0.9750     0.0000
 57   0     0.9298     1.0000     0.0702     0.9814     0.9814     0.0000
 58   0     0.9191     1.0000     0.0809     0.9805     0.9805    -0.0000
 59   0     0.9128     1.0000     0.0872     0.9732     0.9732    -0.0000
 60   0     6.1709     6.0000    -0.1709     3.8726     3.8726    -0.0000
 61   0     6.1603     6.0000    -0.1603     3.9286     3.9286    -0.0000
 62   0     6.1410     6.0000    -0.1410     3.8978     3.8978     0.0000
 63   0     6.1581     6.0000    -0.1581     3.9259     3.9259    -0.0000
 64   0     6.1503     6.0000    -0.1503     3.8718     3.8718    -0.0000
 65   0     0.9134     1.0000     0.0866     0.9773     0.9773    -0.0000
 66   0     0.9224     1.0000     0.0776     0.9737     0.9737    -0.0000
 67   0     0.9083     1.0000     0.0917     0.9777     0.9777    -0.0000
 68   0     0.9259     1.0000     0.0741     0.9782     0.9782     0.0000
 69   0     0.8982     1.0000     0.1018     0.9752     0.9752    -0.0000
 70   0     0.9517     1.0000     0.0483     0.9893     0.9893     0.0000
 71   0     0.9068     1.0000     0.0932     0.9744     0.9744     0.0000
 72   0     0.9413     1.0000     0.0587     0.9772     0.9772    -0.0000
 73   0     0.9190     1.0000     0.0810     0.9751     0.9751     0.0000
 74   0     0.9313     1.0000     0.0687     0.9712     0.9712    -0.0000
 75   0     6.1039     6.0000    -0.1039     3.9062     3.9062     0.0000
 76   0     6.2011     6.0000    -0.2011     3.9123     3.9123    -0.0000
 77   0     6.1252     6.0000    -0.1252     3.8725     3.8725    -0.0000
 78   0     6.1718     6.0000    -0.1718     3.8881     3.8881     0.0000
 79   0     6.1802     6.0000    -0.1802     3.8821     3.8821     0.0000
 80   0     0.9209     1.0000     0.0791     0.9829     0.9829    -0.0000
 81   0     0.9396     1.0000     0.0604     0.9874     0.9874    -0.0000
 82   0     0.9224     1.0000     0.0776     0.9707     0.9707    -0.0000
 83   0     0.9022     1.0000     0.0978     0.9721     0.9721    -0.0000
 84   0     0.9465     1.0000     0.0535     0.9973     0.9973    -0.0000
 85   0     0.9038     1.0000     0.0962     0.9760     0.9760    -0.0000
 86   0     0.9187     1.0000     0.0813     0.9724     0.9724     0.0000
 87   0     0.9205     1.0000     0.0795     0.9772     0.9772     0.0000
 88   0     0.9217     1.0000     0.0783     0.9911     0.9911    -0.0000
 89   0     0.9207     1.0000     0.0793     0.9690     0.9690     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                0.971695
                0             6               4            6                0.966675
                0             6               5            1                0.983492
                0             6               6            1                0.993292
                1             6               2            6                0.962597
                1             6               7            1                0.999135
                1             6               8            1                0.984172
                2             6               3            6                0.959173
                2             6               9            1                1.008657
                2             6              10            1                0.974727
                3             6               4            6                0.962318
                3             6              11            1                0.994002
                3             6              12            1                0.985068
                4             6              13            1                1.001219
                4             6              14            1                0.986946
               15             6              16            6                0.975342
               15             6              19            6                0.979536
               15             6              20            1                0.993847
               15             6              21            1                0.988196
               16             6              17            6                0.957516
               16             6              22            1                1.001603
               16             6              23            1                0.997245
               17             6              18            6                0.957608
               17             6              24            1                0.990465
               17             6              25            1                0.988642
               18             6              19            6                0.985084
               18             6              26            1                0.998986
               18             6              27            1                0.983638
               19             6              28            1                0.990709
               19             6              29            1                0.989548
               30             6              31            6                0.989409
               30             6              34            6                0.937642
               30             6              35            1                0.992674
               30             6              36            1                0.989551
               31             6              32            6                0.991304
               31             6              37            1                0.991910
               31             6              38            1                0.994546
               32             6              33            6                0.966788
               32             6              39            1                0.995539
               32             6              40            1                0.989490
               33             6              34            6                0.962203
               33             6              41            1                0.998047
               33             6              42            1                0.986232
               34             6              43            1                0.997859
               34             6              44            1                1.003034
               45             6              46            6                0.975405
               45             6              49            6                0.970897
               45             6              50            1                1.001862
               45             6              51            1                0.979791
               46             6              47            6                0.967965
               46             6              52            1                0.976052
               46             6              53            1                0.992020
               47             6              48            6                0.972005
               47             6              54            1                0.989303
               47             6              55            1                1.002336
               48             6              49            6                0.969795
               48             6              56            1                0.982442
               48             6              57            1                1.000839
               49             6              58            1                0.992677
               49             6              59            1                0.991238
               60             6              61            6                0.967905
               60             6              64            6                0.948662
               60             6              65            1                0.993855
               60             6              66            1                1.002147
               61             6              62            6                0.984887
               61             6              67            1                0.985874
               61             6              68            1                0.992739
               62             6              63            6                0.975135
               62             6              69            1                0.978880
               62             6              70            1                0.999518
               63             6              64            6                0.974023
               63             6              71            1                0.987485
               63             6              72            1                0.998255
               64             6              73            1                0.989014
               64             6              74            1                0.998533
               75             6              76            6                0.982420
               75             6              79            6                0.969247
               75             6              80            1                0.991708
               75             6              81            1                0.990843
               76             6              77            6                0.952131
               76             6              82            1                1.003429
               76             6              83            1                0.982996
               77             6              78            6                0.967411
               77             6              84            1                1.010531
               77             6              85            1                0.980086
               78             6              79            6                0.951083
               78             6              86            1                0.995175
               78             6              87            1                0.992550
               79             6              88            1                0.998056
               79             6              89            1                0.993957
# -----------------------------------------------------------
$ Mayer_Pop
   description: The Mayer population analysis
   geom. index: 1
   prop. index: 2
     Number of atoms                     : 90
     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     6.1694     6.0000    -0.1694     3.9905     3.6683     0.3222
  1   0     6.2088     6.0000    -0.2088     4.0333     3.7055     0.3278
  2   0     6.0376     6.0000    -0.0376     3.9473     3.6320     0.3153
  3   0     6.2008     6.0000    -0.2008     4.0080     3.6814     0.3266
  4   0     6.1839     6.0000    -0.1839     3.9843     3.6592     0.3251
  5   0     0.9130     1.0000     0.0870     0.9853     0.9302     0.0551
  6   0     0.9122     1.0000     0.0878     0.9835     0.9319     0.0516
  7   0     0.9144     1.0000     0.0856     0.9806     0.9258     0.0548
  8   0     0.9054     1.0000     0.0946     0.9875     0.9350     0.0525
  9   0     1.0027     1.0000    -0.0027     1.0557     1.0017     0.0540
 10   0     0.9043     1.0000     0.0957     0.9848     0.9334     0.0514
 11   0     0.9115     1.0000     0.0885     0.9829     0.9300     0.0529
 12   0     0.9130     1.0000     0.0870     0.9895     0.9363     0.0532
 13   0     0.9259     1.0000     0.0741     0.9854     0.9321     0.0533
 14   0     0.9046     1.0000     0.0954     0.9829     0.9313     0.0516
 15   0     6.1768     6.0000    -0.1768     4.0213     3.7007     0.3206
 16   0     6.1990     6.0000    -0.1990     4.0212     3.6927     0.3285
 17   0     6.1355     6.0000    -0.1355     3.9391     3.6175     0.3216
 18   0     6.2141     6.0000    -0.2141     4.0366     3.7074     0.3292
 19   0     6.1316     6.0000    -0.1316     3.9980     3.6821     0.3159
 20   0     0.9135     1.0000     0.0865     0.9863     0.9332     0.0531
 21   0     0.9031     1.0000     0.0969     0.9797     0.9277     0.0520
 22   0     0.9140     1.0000     0.0860     0.9904     0.9391     0.0513
 23   0     0.9245     1.0000     0.0755     0.9877     0.9306     0.0571
 24   0     0.9220     1.0000     0.0780     0.9901     0.9387     0.0514
 25   0     0.9180     1.0000     0.0820     0.9948     0.9412     0.0536
 26   0     0.9195     1.0000     0.0805     0.9841     0.9311     0.0530
 27   0     0.8931     1.0000     0.1069     0.9816     0.9289     0.0527
 28   0     0.9229     1.0000     0.0771     0.9862     0.9324     0.0538
 29   0     0.9121     1.0000     0.0879     0.9837     0.9325     0.0512
 30   0     6.1802     6.0000    -0.1802     3.9797     3.6544     0.3253
 31   0     6.1801     6.0000    -0.1801     4.0529     3.7214     0.3315
 32   0     6.1373     6.0000    -0.1373     4.0190     3.6958     0.3232
 33   0     6.2215     6.0000    -0.2215     3.9979     3.6631     0.3348
 34   0     6.1747     6.0000    -0.1747     3.9786     3.6527     0.3259
 35   0     0.9083     1.0000     0.0917     0.9790     0.9229     0.0561
 36   0     0.9308     1.0000     0.0692     0.9905     0.9375     0.0530
 37   0     0.9220     1.0000     0.0780     0.9888     0.9337     0.0551
 38   0     0.9159     1.0000     0.0841     0.9818     0.9255     0.0563
 39   0     0.8993     1.0000     0.1007     0.9814     0.9304     0.0510
 40   0     0.9078     1.0000     0.0922     0.9856     0.9349     0.0507
 41   0     0.9041     1.0000     0.0959     0.9812     0.9292     0.0520
 42   0     0.9034     1.0000     0.0966     0.9771     0.9214     0.0557
 43   0     0.8958     1.0000     0.1042     0.9765     0.9270     0.0495
 44   0     0.9146     1.0000     0.0854     0.9970     0.9483     0.0487
 45   0     6.1937     6.0000    -0.1937     4.0300     3.7102     0.3198
 46   0     6.0938     6.0000    -0.0938     3.9648     3.6424     0.3224
 47   0     6.2003     6.0000    -0.2003     4.0353     3.7125     0.3228
 48   0     6.1549     6.0000    -0.1549     3.9923     3.6754     0.3169
 49   0     6.1808     6.0000    -0.1808     4.0118     3.6891     0.3227
 50   0     0.9229     1.0000     0.0771     0.9877     0.9364     0.0513
 51   0     0.9021     1.0000     0.0979     0.9855     0.9328     0.0527
 52   0     0.9221     1.0000     0.0779     0.9896     0.9370     0.0526
 53   0     0.9424     1.0000     0.0576     1.0003     0.9460     0.0543
 54   0     0.9104     1.0000     0.0896     0.9901     0.9405     0.0496
 55   0     0.9201     1.0000     0.0799     0.9836     0.9301     0.0535
 56   0     0.9048     1.0000     0.0952     0.9842     0.9340     0.0502
 57   0     0.9260     1.0000     0.0740     0.9911     0.9402     0.0509
 58   0     0.9154     1.0000     0.0846     0.9900     0.9381     0.0519
 59   0     0.9089     1.0000     0.0911     0.9823     0.9301     0.0522
 60   0     6.1790     6.0000    -0.1790     3.9839     3.6635     0.3204
 61   0     6.1682     6.0000    -0.1682     4.0371     3.7148     0.3223
 62   0     6.1478     6.0000    -0.1478     4.0037     3.6796     0.3241
 63   0     6.1667     6.0000    -0.1667     4.0349     3.7133     0.3216
 64   0     6.1580     6.0000    -0.1580     3.9799     3.6640     0.3159
 65   0     0.9095     1.0000     0.0905     0.9864     0.9334     0.0530
 66   0     0.9184     1.0000     0.0816     0.9833     0.9325     0.0508
 67   0     0.9043     1.0000     0.0957     0.9867     0.9364     0.0503
 68   0     0.9222     1.0000     0.0778     0.9882     0.9345     0.0537
 69   0     0.8943     1.0000     0.1057     0.9838     0.9312     0.0526
 70   0     0.9486     1.0000     0.0514     1.0010     0.9432     0.0578
 71   0     0.9028     1.0000     0.0972     0.9835     0.9346     0.0489
 72   0     0.9374     1.0000     0.0626     0.9876     0.9342     0.0534
 73   0     0.9149     1.0000     0.0851     0.9843     0.9328     0.0515
 74   0     0.9275     1.0000     0.0725     0.9815     0.9294     0.0521
 75   0     6.1111     6.0000    -0.1111     4.0099     3.6969     0.3130
 76   0     6.2091     6.0000    -0.2091     4.0233     3.6979     0.3254
 77   0     6.1322     6.0000    -0.1322     3.9785     3.6593     0.3192
 78   0     6.1798     6.0000    -0.1798     3.9996     3.6754     0.3242
 79   0     6.1880     6.0000    -0.1880     3.9936     3.6734     0.3202
 80   0     0.9169     1.0000     0.0831     0.9923     0.9425     0.0498
 81   0     0.9359     1.0000     0.0641     0.9979     0.9436     0.0543
 82   0     0.9185     1.0000     0.0815     0.9804     0.9287     0.0517
 83   0     0.8984     1.0000     0.1016     0.9812     0.9302     0.0510
 84   0     0.9431     1.0000     0.0569     1.0081     0.9548     0.0533
 85   0     0.9001     1.0000     0.0999     0.9849     0.9330     0.0519
 86   0     0.9149     1.0000     0.0851     0.9820     0.9295     0.0525
 87   0     0.9163     1.0000     0.0837     0.9867     0.9344     0.0523
 88   0     0.9181     1.0000     0.0819     1.0007     0.9507     0.0500
 89   0     0.9167     1.0000     0.0833     0.9785     0.9244     0.0541
      Bond orders larger than 0.1000000
           Atom A     A.N. of A          Atom B    A.N. of B              Bond order
                0             6               1            6                0.909686
                0             6               4            6                0.903853
                0             6               5            1                0.939562
                0             6               6            1                0.952114
                1             6               2            6                0.897272
                1             6               7            1                0.954871
                1             6               8            1                0.942501
                2             6               3            6                0.895110
                2             6               9            1                0.968593
                2             6              10            1                0.933753
                3             6               4            6                0.897274
                3             6              11            1                0.952408
                3             6              12            1                0.942906
                4             6              13            1                0.958849
                4             6              14            1                0.946195
               15             6              16            6                0.911089
               15             6              19            6                0.919202
               15             6              20            1                0.951274
               15             6              21            1                0.946721
               16             6              17            6                0.894964
               16             6              22            1                0.960734
               16             6              23            1                0.951393
               17             6              18            6                0.892934
               17             6              24            1                0.949791
               17             6              25            1                0.946173
               18             6              19            6                0.921045
               18             6              26            1                0.956668
               18             6              27            1                0.941461
               19             6              28            1                0.948114
               19             6              29            1                0.949113
               30             6              31            6                0.925120
               30             6              34            6                0.877675
               30             6              35            1                0.948146
               30             6              36            1                0.948103
               31             6              32            6                0.925874
               31             6              37            1                0.948108
               31             6              38            1                0.948939
               32             6              33            6                0.903592
               32             6              39            1                0.954464
               32             6              40            1                0.949060
               33             6              34            6                0.894420
               33             6              41            1                0.956284
               33             6              42            1                0.941368
               34             6              43            1                0.957814
               34             6              44            1                0.964594
               45             6              46            6                0.913916
               45             6              49            6                0.907108
               45             6              50            1                0.961104
               45             6              51            1                0.938068
               46             6              47            6                0.903462
               46             6              52            1                0.934591
               46             6              53            1                0.948651
               47             6              48            6                0.908216
               47             6              54            1                0.950453
               47             6              55            1                0.959418
               48             6              49            6                0.907179
               48             6              56            1                0.943005
               48             6              57            1                0.960505
               49             6              58            1                0.951717
               49             6              59            1                0.949504
               60             6              61            6                0.904044
               60             6              64            6                0.889324
               60             6              65            1                0.951374
               60             6              66            1                0.961923
               61             6              62            6                0.921456
               61             6              67            1                0.946131
               61             6              68            1                0.950337
               62             6              63            6                0.910845
               62             6              69            1                0.936721
               62             6              70            1                0.954509
               63             6              64            6                0.910038
               63             6              71            1                0.949058
               63             6              72            1                0.956117
               64             6              73            1                0.948268
               64             6              74            1                0.957790
               75             6              76            6                0.917786
               75             6              79            6                0.909809
               75             6              80            1                0.952486
               75             6              81            1                0.948424
               76             6              77            6                0.887589
               76             6              82            1                0.962111
               76             6              83            1                0.942765
               77             6              78            6                0.904956
               77             6              84            1                0.968728
               77             6              85            1                0.938814
               78             6              79            6                0.887752
               78             6              86            1                0.953459
               78             6              87            1                0.950981
               79             6              88            1                0.959221
               79             6              89            1                0.950412
# -----------------------------------------------------------
$ Mayer_Pop
   description: The Mayer population analysis
   geom. index: 1
   prop. index: 3
     Number of atoms                     : 90
     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     6.2165     6.0000    -0.2165     3.9758     3.6580     0.3178
  1   0     6.2429     6.0000    -0.2429     4.0060     3.6826     0.3234
  2   0     6.1297     6.0000    -0.1297     3.9626     3.6510     0.3116
  3   0     6.2390     6.0000    -0.2390     3.9871     3.6649     0.3222
  4   0     6.2366     6.0000    -0.2366     3.9611     3.6399     0.3212
  5   0     0.8899     1.0000     0.1101     0.9772     0.9230     0.0542
  6   0     0.8886     1.0000     0.1114     0.9769     0.9264     0.0505
  7   0     0.8914     1.0000     0.1086     0.9766     0.9229     0.0537
  8   0     0.8835     1.0000     0.1165     0.9802     0.9287     0.0515
  9   0     0.9501     1.0000     0.0499     1.0357     0.9834     0.0523
 10   0     0.8822     1.0000     0.1178     0.9782     0.9277     0.0505
 11   0     0.8878     1.0000     0.1122     0.9788     0.9271     0.0517
 12   0     0.8886     1.0000     0.1114     0.9800     0.9279     0.0521
 13   0     0.8970     1.0000     0.1030     0.9756     0.9235     0.0521
 14   0     0.8807     1.0000     0.1193     0.9748     0.9243     0.0505
 15   0     6.2259     6.0000    -0.2259     4.0071     3.6907     0.3164
 16   0     6.2456     6.0000    -0.2456     3.9980     3.6739     0.3241
 17   0     6.1949     6.0000    -0.1949     3.9477     3.6305     0.3172
 18   0     6.2533     6.0000    -0.2533     4.0129     3.6880     0.3249
 19   0     6.1870     6.0000    -0.1870     3.9875     3.6757     0.3118
 20   0     0.8877     1.0000     0.1123     0.9764     0.9243     0.0521
 21   0     0.8806     1.0000     0.1194     0.9727     0.9216     0.0511
 22   0     0.8876     1.0000     0.1124     0.9810     0.9309     0.0501
 23   0     0.8972     1.0000     0.1028     0.9815     0.9256     0.0559
 24   0     0.8975     1.0000     0.1025     0.9837     0.9335     0.0502
 25   0     0.8902     1.0000     0.1098     0.9836     0.9313     0.0523
 26   0     0.8938     1.0000     0.1062     0.9744     0.9224     0.0520
 27   0     0.8733     1.0000     0.1267     0.9751     0.9233     0.0518
 28   0     0.8964     1.0000     0.1036     0.9768     0.9242     0.0526
 29   0     0.8885     1.0000     0.1115     0.9765     0.9263     0.0502
 30   0     6.2262     6.0000    -0.2262     3.9761     3.6558     0.3203
 31   0     6.2213     6.0000    -0.2213     4.0253     3.6986     0.3267
 32   0     6.2000     6.0000    -0.2000     4.0106     3.6913     0.3193
 33   0     6.2569     6.0000    -0.2569     3.9753     3.6450     0.3303
 34   0     6.2409     6.0000    -0.2409     3.9770     3.6551     0.3219
 35   0     0.8865     1.0000     0.1135     0.9759     0.9211     0.0548
 36   0     0.9076     1.0000     0.0924     0.9904     0.9388     0.0516
 37   0     0.8967     1.0000     0.1033     0.9823     0.9285     0.0538
 38   0     0.8922     1.0000     0.1078     0.9759     0.9208     0.0551
 39   0     0.8751     1.0000     0.1249     0.9752     0.9253     0.0499
 40   0     0.8850     1.0000     0.1150     0.9775     0.9279     0.0496
 41   0     0.8779     1.0000     0.1221     0.9726     0.9219     0.0507
 42   0     0.8818     1.0000     0.1182     0.9733     0.9187     0.0546
 43   0     0.8711     1.0000     0.1289     0.9714     0.9232     0.0482
 44   0     0.8821     1.0000     0.1179     0.9845     0.9374     0.0471
 45   0     6.2341     6.0000    -0.2341     4.0015     3.6862     0.3153
 46   0     6.1675     6.0000    -0.1675     3.9574     3.6391     0.3183
 47   0     6.2436     6.0000    -0.2436     3.9971     3.6784     0.3187
 48   0     6.2103     6.0000    -0.2103     3.9713     3.6583     0.3130
 49   0     6.2284     6.0000    -0.2284     3.9926     3.6740     0.3186
 50   0     0.8960     1.0000     0.1040     0.9799     0.9298     0.0501
 51   0     0.8787     1.0000     0.1213     0.9794     0.9279     0.0515
 52   0     0.8988     1.0000     0.1012     0.9858     0.9342     0.0516
 53   0     0.9056     1.0000     0.0944     0.9896     0.9369     0.0527
 54   0     0.8854     1.0000     0.1146     0.9832     0.9348     0.0484
 55   0     0.8940     1.0000     0.1060     0.9764     0.9240     0.0524
 56   0     0.8824     1.0000     0.1176     0.9782     0.9289     0.0493
 57   0     0.8968     1.0000     0.1032     0.9805     0.9307     0.0498
 58   0     0.8908     1.0000     0.1092     0.9807     0.9298     0.0509
 59   0     0.8857     1.0000     0.1143     0.9753     0.9241     0.0512
 60   0     6.2288     6.0000    -0.2288     3.9610     3.6447     0.3163
 61   0     6.2139     6.0000    -0.2139     4.0191     3.7009     0.3182
 62   0     6.1959     6.0000    -0.1959     3.9910     3.6714     0.3196
 63   0     6.2217     6.0000    -0.2217     4.0045     3.6867     0.3178
 64   0     6.2056     6.0000    -0.2056     3.9534     3.6418     0.3116
 65   0     0.8845     1.0000     0.1155     0.9796     0.9277     0.0519
 66   0     0.8925     1.0000     0.1075     0.9732     0.9235     0.0497
 67   0     0.8829     1.0000     0.1171     0.9792     0.9299     0.0493
 68   0     0.8989     1.0000     0.1011     0.9846     0.9321     0.0525
 69   0     0.8758     1.0000     0.1242     0.9775     0.9258     0.0517
 70   0     0.9199     1.0000     0.0801     0.9959     0.9395     0.0564
 71   0     0.8808     1.0000     0.1192     0.9769     0.9290     0.0479
 72   0     0.9043     1.0000     0.0957     0.9795     0.9276     0.0519
 73   0     0.8907     1.0000     0.1093     0.9765     0.9261     0.0504
 74   0     0.9034     1.0000     0.0966     0.9806     0.9297     0.0509
 75   0     6.1684     6.0000    -0.1684     3.9918     3.6827     0.3091
 76   0     6.2528     6.0000    -0.2528     3.9968     3.6754     0.3214
 77   0     6.1945     6.0000    -0.1945     3.9700     3.6546     0.3154
 78   0     6.2251     6.0000    -0.2251     3.9775     3.6575     0.3200
 79   0     6.2362     6.0000    -0.2362     3.9712     3.6555     0.3157
 80   0     0.8925     1.0000     0.1075     0.9832     0.9344     0.0488
 81   0     0.9078     1.0000     0.0922     0.9936     0.9406     0.0530
 82   0     0.8918     1.0000     0.1082     0.9747     0.9242     0.0505
 83   0     0.8778     1.0000     0.1222     0.9749     0.9248     0.0501
 84   0     0.9075     1.0000     0.0925     0.9969     0.9450     0.0519
 85   0     0.8783     1.0000     0.1217     0.9778     0.9268     0.0510
 86   0     0.8906     1.0000     0.1094     0.9812     0.9299     0.0513
 87   0     0.8926     1.0000     0.1074     0.9768     0.9255     0.0513
 88   0     0.8895     1.0000     0.1105     0.9936     0.9449     0.0487
 89   0     0.8916     1.0000     0.1084     0.9690     0.9160     0.0530
      Bond orders larger than 0.1000000
           Atom A     A.N. of A          Atom B    A.N. of B              Bond order
                0             6               1            6                0.920583
                0             6               4            6                0.910951
                0             6               5            1                0.923554
                0             6               6            1                0.942213
                1             6               2            6                0.907223
                1             6               7            1                0.941424
                1             6               8            1                0.929472
                2             6               3            6                0.908161
                2             6               9            1                0.964784
                2             6              10            1                0.922305
                3             6               4            6                0.902896
                3             6              11            1                0.942622
                3             6              12            1                0.929524
                4             6              13            1                0.946470
                4             6              14            1                0.932945
               15             6              16            6                0.915067
               15             6              19            6                0.933497
               15             6              20            1                0.935765
               15             6              21            1                0.933574
               16             6              17            6                0.908663
               16             6              22            1                0.947319
               16             6              23            1                0.933472
               17             6              18            6                0.904056
               17             6              24            1                0.941614
               17             6              25            1                0.932612
               18             6              19            6                0.927516
               18             6              26            1                0.942097
               18             6              27            1                0.928595
               19             6              28            1                0.932951
               19             6              29            1                0.937150
               30             6              31            6                0.933235
               30             6              34            6                0.894558
               30             6              35            1                0.928630
               30             6              36            1                0.936684
               31             6              32            6                0.932039
               31             6              37            1                0.933941
               31             6              38            1                0.933691
               32             6              33            6                0.914902
               32             6              39            1                0.940479
               32             6              40            1                0.934891
               33             6              34            6                0.897606
               33             6              41            1                0.944024
               33             6              42            1                0.925387
               34             6              43            1                0.944126
               34             6              44            1                0.951130
               45             6              46            6                0.921568
               45             6              49            6                0.913323
               45             6              50            1                0.949756
               45             6              51            1                0.925458
               46             6              47            6                0.908422
               46             6              52            1                0.922789
               46             6              53            1                0.939922
               47             6              48            6                0.908814
               47             6              54            1                0.939950
               47             6              55            1                0.945590
               48             6              49            6                0.915031
               48             6              56            1                0.931211
               48             6              57            1                0.949534
               49             6              58            1                0.936662
               49             6              59            1                0.937778
               60             6              61            6                0.911967
               60             6              64            6                0.894624
               60             6              65            1                0.937744
               60             6              66            1                0.946879
               61             6              62            6                0.931225
               61             6              67            1                0.934424
               61             6              68            1                0.938097
               62             6              63            6                0.915844
               62             6              69            1                0.924620
               62             6              70            1                0.941425
               63             6              64            6                0.912356
               63             6              71            1                0.937079
               63             6              72            1                0.945017
               64             6              73            1                0.933340
               64             6              74            1                0.948054
               75             6              76            6                0.923180
               75             6              79            6                0.919387
               75             6              80            1                0.941076
               75             6              81            1                0.935786
               76             6              77            6                0.892945
               76             6              82            1                0.951731
               76             6              83            1                0.930007
               77             6              78            6                0.916821
               77             6              84            1                0.960000
               77             6              85            1                0.925214
               78             6              79            6                0.892838
               78             6              86            1                0.941937
               78             6              87            1                0.934298
               79             6              88            1                0.947734
               79             6              89            1                0.933752
# -----------------------------------------------------------
$ MP2_Energies
   description: The MP2 energies
   geom. index: 1
   prop. index: 1
        Reference Energy:      -1171.1941854891
        Correlation Energy:       -5.0693192096
        Total MP2 Energy:      -1176.2635046987
# -----------------------------------------------------------
$ SCF_Electric_Properties
   description: The SCF Calculated Electric Properties
   geom. index: 1
   prop. index: 1
       Filename                          : MyMol.scfp 
       Do Dipole Moment Calculation      : true 
       Do Quadrupole Moment Calculation  : false 
       Do Polarizability Calculation     : false 
** Dipole moment part of electric properties **
        Magnitude of dipole moment (Debye) :        0.3514220965
        Electronic Contribution:
                  0    
      0      -0.397372
      1       0.355682
      2      -0.106666
        Nuclear Contribution:
                  0    
      0       0.441836
      1      -0.482003
      2       0.072301
        Total Dipole moment:
                  0    
      0       0.044464
      1      -0.126321
      2      -0.034365
# -----------------------------------------------------------
$ MP2_Electric_Properties
   description: The MP2 Calculated Electric Properties
   geom. index: 1
   prop. index: 1
       Filename                          : MyMol.pmp2ur 
       Do Dipole Moment Calculation      : true 
       Do Quadrupole Moment Calculation  : false 
       Do Polarizability Calculation     : false 
** Dipole moment part of electric properties **
        Magnitude of dipole moment (Debye) :        0.3539391656
        Electronic Contribution:
                  0    
      0      -0.396079
      1       0.354921
      2      -0.106156
        Nuclear Contribution:
                  0    
      0       0.441836
      1      -0.482003
      2       0.072301
        Total Dipole moment:
                  0    
      0       0.045757
      1      -0.127083
      2      -0.033855
# -----------------------------------------------------------
$ MP2_Electric_Properties
   description: The MP2 Calculated Electric Properties
   geom. index: 1
   prop. index: 2
       Filename                          : MyMol.pmp2re 
       Do Dipole Moment Calculation      : true 
       Do Quadrupole Moment Calculation  : false 
       Do Polarizability Calculation     : false 
** Dipole moment part of electric properties **
        Magnitude of dipole moment (Debye) :        0.3429239152
        Electronic Contribution:
                  0    
      0      -0.390649
      1       0.359224
      2      -0.094815
        Nuclear Contribution:
                  0    
      0       0.441836
      1      -0.482003
      2       0.072301
        Total Dipole moment:
                  0    
      0       0.051188
      1      -0.122779
      2      -0.022514
# -------------------------------------------------------------
----------------------- !GEOMETRIES! ------------------------
# -------------------------------------------------------------
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    90 
    Geometry Index:     1 
    Coordinates:
               0 C     19.720000000000   25.230000000000   23.250000000000
               1 C     18.700000000000   25.730000000000   22.220000000000
               2 C     17.760000000000   24.540000000000   21.760000000000
               3 C     18.380000000000   23.240000000000   22.350000000000
               4 C     19.440000000000   23.720000000000   23.420000000000
               5 H     19.610000000000   25.730000000000   24.280000000000
               6 H     20.740000000000   25.380000000000   22.880000000000
               7 H     19.330000000000   26.040000000000   21.340000000000
               8 H     18.060000000000   26.580000000000   22.550000000000
               9 H     17.850000000000   24.370000000000   20.770000000000
              10 H     16.700000000000   24.710000000000   22.030000000000
              11 H     18.910000000000   22.610000000000   21.630000000000
              12 H     17.610000000000   22.620000000000   22.860000000000
              13 H     20.360000000000   23.190000000000   23.210000000000
              14 H     19.250000000000   23.420000000000   24.450000000000
              15 C     23.360000000000   21.000000000000   18.780000000000
              16 C     21.830000000000   21.170000000000   19.110000000000
              17 C     21.230000000000   22.210000000000   18.150000000000
              18 C     22.300000000000   22.530000000000   17.050000000000
              19 C     23.490000000000   21.590000000000   17.410000000000
              20 H     23.700000000000   19.950000000000   18.700000000000
              21 H     24.030000000000   21.400000000000   19.570000000000
              22 H     21.660000000000   21.440000000000   20.130000000000
              23 H     21.220000000000   20.200000000000   19.040000000000
              24 H     20.970000000000   23.050000000000   18.760000000000
              25 H     20.350000000000   21.770000000000   17.660000000000
              26 H     22.540000000000   23.570000000000   17.270000000000
              27 H     22.050000000000   22.520000000000   15.950000000000
              28 H     24.430000000000   22.170000000000   17.420000000000
              29 H     23.560000000000   20.840000000000   16.630000000000
              30 C     17.600000000000   23.260000000000   16.680000000000
              31 C     18.100000000000   24.370000000000   15.740000000000
              32 C     18.680000000000   25.590000000000   16.550000000000
              33 C     18.490000000000   25.230000000000   18.040000000000
              34 C     17.830000000000   23.760000000000   18.110000000000
              35 H     18.130000000000   22.340000000000   16.310000000000
              36 H     16.570000000000   23.010000000000   16.580000000000
              37 H     17.290000000000   24.710000000000   15.060000000000
              38 H     18.930000000000   23.930000000000   15.090000000000
              39 H     18.220000000000   26.560000000000   16.350000000000
              40 H     19.730000000000   25.710000000000   16.340000000000
              41 H     17.780000000000   25.950000000000   18.420000000000
              42 H     19.410000000000   25.310000000000   18.730000000000
              43 H     16.990000000000   23.660000000000   18.750000000000
              44 H     18.500000000000   23.170000000000   18.580000000000
              45 C     17.610000000000   19.540000000000   19.830000000000
              46 C     18.120000000000   19.200000000000   18.450000000000
              47 C     17.350000000000   17.940000000000   18.010000000000
              48 C     16.770000000000   17.260000000000   19.290000000000
              49 C     16.850000000000   18.300000000000   20.420000000000
              50 H     16.860000000000   20.270000000000   19.680000000000
              51 H     18.420000000000   20.000000000000   20.450000000000
              52 H     19.200000000000   18.970000000000   18.440000000000
              53 H     17.720000000000   19.940000000000   17.730000000000
              54 H     17.990000000000   17.320000000000   17.440000000000
              55 H     16.500000000000   18.310000000000   17.390000000000
              56 H     17.190000000000   16.280000000000   19.470000000000
              57 H     15.740000000000   17.130000000000   19.100000000000
              58 H     17.380000000000   17.840000000000   21.250000000000
              59 H     15.830000000000   18.540000000000   20.790000000000
              60 C     17.650000000000   22.340000000000   12.500000000000
              61 C     16.130000000000   22.700000000000   12.620000000000
              62 C     15.470000000000   21.690000000000   13.590000000000
              63 C     16.560000000000   20.640000000000   13.890000000000
              64 C     17.930000000000   21.190000000000   13.380000000000
              65 H     18.450000000000   23.100000000000   12.650000000000
              66 H     17.860000000000   22.000000000000   11.520000000000
              67 H     15.700000000000   22.650000000000   11.630000000000
              68 H     16.080000000000   23.720000000000   13.030000000000
              69 H     14.530000000000   21.120000000000   13.320000000000
              70 H     15.320000000000   22.210000000000   14.560000000000
              71 H     16.270000000000   19.690000000000   13.530000000000
              72 H     16.700000000000   20.530000000000   14.950000000000
              73 H     18.480000000000   20.390000000000   12.880000000000
              74 H     18.580000000000   21.600000000000   14.110000000000
              75 C     14.670000000000   26.530000000000   16.610000000000
              76 C     14.090000000000   26.420000000000   15.160000000000
              77 C     13.460000000000   25.000000000000   15.030000000000
              78 C     13.670000000000   24.300000000000   16.390000000000
              79 C     14.250000000000   25.330000000000   17.400000000000
              80 H     14.240000000000   27.420000000000   16.990000000000
              81 H     15.770000000000   26.600000000000   16.570000000000
              82 H     14.870000000000   26.330000000000   14.440000000000
              83 H     13.450000000000   27.260000000000   14.850000000000
              84 H     14.100000000000   24.530000000000   14.330000000000
              85 H     12.430000000000   24.940000000000   14.610000000000
              86 H     14.290000000000   23.410000000000   16.420000000000
              87 H     12.700000000000   23.990000000000   16.790000000000
              88 H     14.930000000000   24.900000000000   18.050000000000
              89 H     13.470000000000   25.600000000000   18.160000000000
