-------------------------------------------------------------
----------------------- !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:    -1171.1983551527
# -----------------------------------------------------------
$ 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     6.1544     6.0000    -0.1544     3.8953     3.8953     0.0000
  1   0     6.1066     6.0000    -0.1066     3.9307     3.9307     0.0000
  2   0     6.1620     6.0000    -0.1620     3.9264     3.9264     0.0000
  3   0     6.1325     6.0000    -0.1325     3.8802     3.8802    -0.0000
  4   0     6.1660     6.0000    -0.1660     3.9065     3.9065    -0.0000
  5   0     0.9284     1.0000     0.0716     0.9772     0.9772     0.0000
  6   0     0.9256     1.0000     0.0744     0.9724     0.9724     0.0000
  7   0     0.9336     1.0000     0.0664     0.9852     0.9852     0.0000
  8   0     0.9257     1.0000     0.0743     0.9750     0.9750     0.0000
  9   0     0.9196     1.0000     0.0804     0.9763     0.9763     0.0000
 10   0     0.9267     1.0000     0.0733     0.9698     0.9698     0.0000
 11   0     0.9121     1.0000     0.0879     0.9793     0.9793    -0.0000
 12   0     0.9644     1.0000     0.0356     0.9999     0.9999    -0.0000
 13   0     0.9236     1.0000     0.0764     0.9770     0.9770    -0.0000
 14   0     0.9228     1.0000     0.0772     0.9715     0.9715    -0.0000
 15   0     6.2238     6.0000    -0.2238     3.8948     3.8948    -0.0000
 16   0     6.1786     6.0000    -0.1786     3.8872     3.8872    -0.0000
 17   0     6.1297     6.0000    -0.1297     3.8793     3.8793     0.0000
 18   0     6.1962     6.0000    -0.1962     3.9373     3.9373    -0.0000
 19   0     6.1127     6.0000    -0.1127     3.8428     3.8428    -0.0000
 20   0     0.9106     1.0000     0.0894     0.9672     0.9672    -0.0000
 21   0     0.9178     1.0000     0.0822     0.9752     0.9752    -0.0000
 22   0     0.9103     1.0000     0.0897     0.9768     0.9768    -0.0000
 23   0     0.9156     1.0000     0.0844     0.9795     0.9795    -0.0000
 24   0     0.9122     1.0000     0.0878     0.9731     0.9731     0.0000
 25   0     0.9080     1.0000     0.0920     0.9784     0.9784     0.0000
 26   0     0.9224     1.0000     0.0776     0.9811     0.9811    -0.0000
 27   0     0.9027     1.0000     0.0973     0.9714     0.9714    -0.0000
 28   0     0.9141     1.0000     0.0859     0.9733     0.9733    -0.0000
 29   0     0.9437     1.0000     0.0563     0.9870     0.9870    -0.0000
 30   0     6.1686     6.0000    -0.1686     3.9142     3.9142     0.0000
 31   0     6.1449     6.0000    -0.1449     3.8991     3.8991    -0.0000
 32   0     6.1452     6.0000    -0.1452     3.9003     3.9003    -0.0000
 33   0     6.1935     6.0000    -0.1935     3.8836     3.8836     0.0000
 34   0     6.1498     6.0000    -0.1498     3.8297     3.8297     0.0000
 35   0     0.9182     1.0000     0.0818     0.9800     0.9800     0.0000
 36   0     0.9130     1.0000     0.0870     0.9750     0.9750     0.0000
 37   0     0.9168     1.0000     0.0832     0.9762     0.9762    -0.0000
 38   0     0.9203     1.0000     0.0797     0.9799     0.9799    -0.0000
 39   0     0.9196     1.0000     0.0804     0.9802     0.9802    -0.0000
 40   0     0.9201     1.0000     0.0799     0.9772     0.9772    -0.0000
 41   0     0.9086     1.0000     0.0914     0.9731     0.9731     0.0000
 42   0     0.9246     1.0000     0.0754     0.9754     0.9754     0.0000
 43   0     0.9365     1.0000     0.0635     0.9878     0.9878     0.0000
 44   0     0.9180     1.0000     0.0820     0.9723     0.9723     0.0000
 45   0     6.1791     6.0000    -0.1791     3.8927     3.8927    -0.0000
 46   0     6.1633     6.0000    -0.1633     3.8902     3.8902    -0.0000
 47   0     6.1739     6.0000    -0.1739     3.9072     3.9072     0.0000
 48   0     6.1291     6.0000    -0.1291     3.9090     3.9090     0.0000
 49   0     6.1532     6.0000    -0.1532     3.8974     3.8974     0.0000
 50   0     0.9292     1.0000     0.0708     0.9742     0.9742    -0.0000
 51   0     0.9133     1.0000     0.0867     0.9759     0.9759     0.0000
 52   0     0.9098     1.0000     0.0902     0.9738     0.9738    -0.0000
 53   0     0.9269     1.0000     0.0731     0.9790     0.9790    -0.0000
 54   0     0.9243     1.0000     0.0757     0.9755     0.9755    -0.0000
 55   0     0.9132     1.0000     0.0868     0.9774     0.9774     0.0000
 56   0     0.9157     1.0000     0.0843     0.9746     0.9746     0.0000
 57   0     0.9395     1.0000     0.0605     0.9889     0.9889    -0.0000
 58   0     0.9263     1.0000     0.0737     0.9770     0.9770     0.0000
 59   0     0.9043     1.0000     0.0957     0.9762     0.9762     0.0000
 60   0     6.1523     6.0000    -0.1523     3.9227     3.9227     0.0000
 61   0     6.1222     6.0000    -0.1222     3.8391     3.8391    -0.0000
 62   0     6.2180     6.0000    -0.2180     3.8752     3.8752     0.0000
 63   0     6.1683     6.0000    -0.1683     3.8704     3.8704    -0.0000
 64   0     6.1517     6.0000    -0.1517     3.9037     3.9037    -0.0000
 65   0     0.9079     1.0000     0.0921     0.9745     0.9745     0.0000
 66   0     0.9249     1.0000     0.0751     0.9843     0.9843    -0.0000
 67   0     0.9103     1.0000     0.0897     0.9727     0.9727    -0.0000
 68   0     0.9419     1.0000     0.0581     0.9761     0.9761    -0.0000
 69   0     0.9236     1.0000     0.0764     0.9794     0.9794    -0.0000
 70   0     0.9095     1.0000     0.0905     0.9732     0.9732    -0.0000
 71   0     0.9171     1.0000     0.0829     0.9756     0.9756    -0.0000
 72   0     0.9164     1.0000     0.0836     0.9793     0.9793    -0.0000
 73   0     0.9197     1.0000     0.0803     0.9752     0.9752    -0.0000
 74   0     0.9157     1.0000     0.0843     0.9780     0.9780    -0.0000
 75   0     6.1955     6.0000    -0.1955     3.9200     3.9200    -0.0000
 76   0     6.1222     6.0000    -0.1222     3.8883     3.8883    -0.0000
 77   0     6.1762     6.0000    -0.1762     3.8597     3.8597    -0.0000
 78   0     6.2102     6.0000    -0.2102     3.8747     3.8747    -0.0000
 79   0     6.0969     6.0000    -0.0969     3.8889     3.8889    -0.0000
 80   0     0.9206     1.0000     0.0794     0.9770     0.9770    -0.0000
 81   0     0.9175     1.0000     0.0825     0.9781     0.9781    -0.0000
 82   0     0.9112     1.0000     0.0888     0.9753     0.9753    -0.0000
 83   0     0.9255     1.0000     0.0745     0.9812     0.9812    -0.0000
 84   0     0.9355     1.0000     0.0645     0.9832     0.9832    -0.0000
 85   0     0.9119     1.0000     0.0881     0.9725     0.9725    -0.0000
 86   0     0.9097     1.0000     0.0903     0.9683     0.9683    -0.0000
 87   0     0.9257     1.0000     0.0743     0.9742     0.9742    -0.0000
 88   0     0.9187     1.0000     0.0813     0.9835     0.9835    -0.0000
 89   0     0.9223     1.0000     0.0777     0.9789     0.9789    -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                0.985762
                0             6               4            6                0.963422
                0             6               5            1                0.997324
                0             6               6            1                0.992000
                1             6               2            6                0.982613
                1             6               7            1                0.990598
                1             6               8            1                0.989112
                2             6               3            6                0.964800
                2             6               9            1                0.995781
                2             6              10            1                1.004227
                3             6               4            6                0.970967
                3             6              11            1                0.985155
                3             6              12            1                0.997755
                4             6              13            1                0.992968
                4             6              14            1                1.000804
               15             6              16            6                0.969577
               15             6              19            6                0.955644
               15             6              20            1                0.999178
               15             6              21            1                0.992738
               16             6              17            6                0.966346
               16             6              22            1                0.986006
               16             6              23            1                0.991879
               17             6              18            6                0.985802
               17             6              24            1                0.989486
               17             6              25            1                0.983446
               18             6              19            6                0.964925
               18             6              26            1                0.996888
               18             6              27            1                0.988110
               19             6              28            1                0.987955
               19             6              29            1                1.004917
               30             6              31            6                0.981957
               30             6              34            6                0.958731
               30             6              35            1                0.995521
               30             6              36            1                0.986812
               31             6              32            6                0.973949
               31             6              37            1                0.985574
               31             6              38            1                0.992369
               32             6              33            6                0.974413
               32             6              39            1                0.990938
               32             6              40            1                0.998398
               33             6              34            6                0.946046
               33             6              41            1                0.991082
               33             6              42            1                0.994791
               34             6              43            1                0.999315
               34             6              44            1                0.991210
               45             6              46            6                0.968199
               45             6              49            6                0.967131
               45             6              50            1                0.996613
               45             6              51            1                0.992046
               46             6              47            6                0.968254
               46             6              52            1                0.985541
               46             6              53            1                0.999176
               47             6              48            6                0.978334
               47             6              54            1                0.992186
               47             6              55            1                0.986070
               48             6              49            6                0.977596
               48             6              56            1                0.984732
               48             6              57            1                0.995352
               49             6              58            1                0.989272
               49             6              59            1                0.987129
               60             6              61            6                0.966830
               60             6              64            6                0.990431
               60             6              65            1                0.990148
               60             6              66            1                0.989956
               61             6              62            6                0.945925
               61             6              67            1                0.981913
               61             6              68            1                1.005770
               62             6              63            6                0.966009
               62             6              69            1                0.993691
               62             6              70            1                0.991957
               63             6              64            6                0.961296
               63             6              71            1                0.990124
               63             6              72            1                0.988971
               64             6              73            1                0.993712
               64             6              74            1                0.989843
               75             6              76            6                0.977144
               75             6              79            6                0.980577
               75             6              80            1                0.994380
               75             6              81            1                0.989508
               76             6              77            6                0.966428
               76             6              82            1                0.983308
               76             6              83            1                0.997364
               77             6              78            6                0.950508
               77             6              84            1                1.000446
               77             6              85            1                0.987219
               78             6              79            6                0.960347
               78             6              86            1                0.996237
               78             6              87            1                0.995689
               79             6              88            1                0.996973
               79             6              89            1                0.994790
# -----------------------------------------------------------
$ 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     6.1620     6.0000    -0.1620     4.0006     3.6910     0.3096
  1   0     6.1145     6.0000    -0.1145     4.0312     3.7332     0.2980
  2   0     6.1696     6.0000    -0.1696     4.0312     3.7267     0.3045
  3   0     6.1401     6.0000    -0.1401     3.9860     3.6740     0.3120
  4   0     6.1740     6.0000    -0.1740     4.0133     3.6988     0.3145
  5   0     0.9245     1.0000     0.0755     0.9868     0.9339     0.0529
  6   0     0.9217     1.0000     0.0783     0.9821     0.9289     0.0532
  7   0     0.9296     1.0000     0.0704     0.9946     0.9461     0.0485
  8   0     0.9217     1.0000     0.0783     0.9843     0.9334     0.0509
  9   0     0.9157     1.0000     0.0843     0.9857     0.9360     0.0497
 10   0     0.9229     1.0000     0.0771     0.9796     0.9286     0.0510
 11   0     0.9083     1.0000     0.0917     0.9883     0.9387     0.0496
 12   0     0.9602     1.0000     0.0398     1.0106     0.9546     0.0560
 13   0     0.9198     1.0000     0.0802     0.9866     0.9343     0.0523
 14   0     0.9191     1.0000     0.0809     0.9812     0.9291     0.0521
 15   0     6.2315     6.0000    -0.2315     4.0103     3.6770     0.3333
 16   0     6.1859     6.0000    -0.1859     3.9997     3.6668     0.3329
 17   0     6.1380     6.0000    -0.1380     3.9902     3.6635     0.3267
 18   0     6.2034     6.0000    -0.2034     4.0465     3.7231     0.3234
 19   0     6.1213     6.0000    -0.1213     3.9532     3.6279     0.3253
 20   0     0.9066     1.0000     0.0934     0.9765     0.9239     0.0526
 21   0     0.9141     1.0000     0.0859     0.9851     0.9302     0.0549
 22   0     0.9063     1.0000     0.0937     0.9860     0.9336     0.0524
 23   0     0.9117     1.0000     0.0883     0.9890     0.9352     0.0538
 24   0     0.9083     1.0000     0.0917     0.9824     0.9298     0.0526
 25   0     0.9040     1.0000     0.0960     0.9875     0.9351     0.0524
 26   0     0.9185     1.0000     0.0815     0.9906     0.9406     0.0500
 27   0     0.8990     1.0000     0.1010     0.9807     0.9301     0.0506
 28   0     0.9103     1.0000     0.0897     0.9827     0.9318     0.0509
 29   0     0.9392     1.0000     0.0608     0.9970     0.9408     0.0562
 30   0     6.1762     6.0000    -0.1762     4.0219     3.7024     0.3195
 31   0     6.1529     6.0000    -0.1529     4.0065     3.6870     0.3195
 32   0     6.1528     6.0000    -0.1528     4.0074     3.6891     0.3183
 33   0     6.2014     6.0000    -0.2014     3.9949     3.6729     0.3220
 34   0     6.1577     6.0000    -0.1577     3.9412     3.6199     0.3213
 35   0     0.9142     1.0000     0.0858     0.9893     0.9397     0.0496
 36   0     0.9091     1.0000     0.0909     0.9842     0.9319     0.0523
 37   0     0.9129     1.0000     0.0871     0.9856     0.9340     0.0516
 38   0     0.9164     1.0000     0.0836     0.9892     0.9363     0.0529
 39   0     0.9158     1.0000     0.0842     0.9898     0.9371     0.0527
 40   0     0.9163     1.0000     0.0837     0.9868     0.9361     0.0507
 41   0     0.9049     1.0000     0.0951     0.9822     0.9306     0.0516
 42   0     0.9207     1.0000     0.0793     0.9849     0.9308     0.0541
 43   0     0.9324     1.0000     0.0676     0.9975     0.9454     0.0521
 44   0     0.9141     1.0000     0.0859     0.9819     0.9271     0.0548
 45   0     6.1870     6.0000    -0.1870     4.0027     3.6805     0.3222
 46   0     6.1708     6.0000    -0.1708     3.9988     3.6805     0.3183
 47   0     6.1814     6.0000    -0.1814     4.0168     3.6922     0.3246
 48   0     6.1368     6.0000    -0.1368     4.0161     3.6919     0.3242
 49   0     6.1608     6.0000    -0.1608     4.0053     3.6880     0.3173
 50   0     0.9253     1.0000     0.0747     0.9843     0.9287     0.0556
 51   0     0.9094     1.0000     0.0906     0.9851     0.9362     0.0489
 52   0     0.9060     1.0000     0.0940     0.9830     0.9305     0.0525
 53   0     0.9231     1.0000     0.0769     0.9888     0.9392     0.0496
 54   0     0.9205     1.0000     0.0795     0.9855     0.9322     0.0533
 55   0     0.9093     1.0000     0.0907     0.9867     0.9353     0.0514
 56   0     0.9117     1.0000     0.0883     0.9840     0.9294     0.0546
 57   0     0.9360     1.0000     0.0640     0.9996     0.9457     0.0539
 58   0     0.9224     1.0000     0.0776     0.9867     0.9343     0.0524
 59   0     0.9005     1.0000     0.0995     0.9851     0.9350     0.0501
 60   0     6.1597     6.0000    -0.1597     4.0281     3.7109     0.3172
 61   0     6.1307     6.0000    -0.1307     3.9481     3.6255     0.3226
 62   0     6.2250     6.0000    -0.2250     3.9879     3.6636     0.3243
 63   0     6.1756     6.0000    -0.1756     3.9795     3.6572     0.3223
 64   0     6.1599     6.0000    -0.1599     4.0118     3.6928     0.3190
 65   0     0.9042     1.0000     0.0958     0.9836     0.9309     0.0527
 66   0     0.9210     1.0000     0.0790     0.9938     0.9433     0.0505
 67   0     0.9065     1.0000     0.0935     0.9820     0.9307     0.0513
 68   0     0.9380     1.0000     0.0620     0.9866     0.9309     0.0557
 69   0     0.9198     1.0000     0.0802     0.9891     0.9383     0.0508
 70   0     0.9057     1.0000     0.0943     0.9823     0.9287     0.0536
 71   0     0.9132     1.0000     0.0868     0.9850     0.9315     0.0535
 72   0     0.9127     1.0000     0.0873     0.9888     0.9377     0.0511
 73   0     0.9159     1.0000     0.0841     0.9846     0.9315     0.0531
 74   0     0.9119     1.0000     0.0881     0.9873     0.9348     0.0525
 75   0     6.2032     6.0000    -0.2032     4.0295     3.7029     0.3266
 76   0     6.1300     6.0000    -0.1300     3.9951     3.6761     0.3190
 77   0     6.1831     6.0000    -0.1831     3.9691     3.6483     0.3208
 78   0     6.2190     6.0000    -0.2190     3.9893     3.6667     0.3226
 79   0     6.1046     6.0000    -0.1046     3.9932     3.6842     0.3090
 80   0     0.9168     1.0000     0.0832     0.9866     0.9339     0.0527
 81   0     0.9138     1.0000     0.0862     0.9877     0.9368     0.0509
 82   0     0.9074     1.0000     0.0926     0.9844     0.9327     0.0517
 83   0     0.9217     1.0000     0.0783     0.9909     0.9391     0.0518
 84   0     0.9318     1.0000     0.0682     0.9936     0.9394     0.0542
 85   0     0.9080     1.0000     0.0920     0.9818     0.9292     0.0526
 86   0     0.9056     1.0000     0.0944     0.9771     0.9246     0.0525
 87   0     0.9217     1.0000     0.0783     0.9838     0.9307     0.0531
 88   0     0.9148     1.0000     0.0852     0.9927     0.9444     0.0483
 89   0     0.9184     1.0000     0.0816     0.9884     0.9378     0.0506
      Bond orders larger than 0.1000000
           Atom A     A.N. of A          Atom B    A.N. of B              Bond order
                0             6               1            6                0.928550
                0             6               4            6                0.903316
                0             6               5            1                0.955289
                0             6               6            1                0.949980
                1             6               2            6                0.924327
                1             6               7            1                0.952946
                1             6               8            1                0.948871
                2             6               3            6                0.906217
                2             6               9            1                0.956869
                2             6              10            1                0.963697
                3             6               4            6                0.909629
                3             6              11            1                0.945927
                3             6              12            1                0.953934
                4             6              13            1                0.951641
                4             6              14            1                0.959290
               15             6              16            6                0.902220
               15             6              19            6                0.894477
               15             6              20            1                0.956672
               15             6              21            1                0.949157
               16             6              17            6                0.902287
               16             6              22            1                0.944111
               16             6              23            1                0.948786
               17             6              18            6                0.920750
               17             6              24            1                0.947442
               17             6              25            1                0.941924
               18             6              19            6                0.899338
               18             6              26            1                0.957582
               18             6              27            1                0.948015
               19             6              28            1                0.947631
               19             6              29            1                0.959552
               30             6              31            6                0.918701
               30             6              34            6                0.894966
               30             6              35            1                0.956479
               30             6              36            1                0.944926
               31             6              32            6                0.911512
               31             6              37            1                0.944752
               31             6              38            1                0.950173
               32             6              33            6                0.910469
               32             6              39            1                0.949258
               32             6              40            1                0.958321
               33             6              34            6                0.887531
               33             6              41            1                0.950141
               33             6              42            1                0.951319
               34             6              43            1                0.957927
               34             6              44            1                0.947239
               45             6              46            6                0.904644
               45             6              49            6                0.904227
               45             6              50            1                0.952291
               45             6              51            1                0.953657
               46             6              47            6                0.905788
               46             6              52            1                0.943857
               46             6              53            1                0.960443
               47             6              48            6                0.912302
               47             6              54            1                0.950098
               47             6              55            1                0.945605
               48             6              49            6                0.915801
               48             6              56            1                0.941186
               48             6              57            1                0.953500
               49             6              58            1                0.947991
               49             6              59            1                0.947532
               60             6              61            6                0.901959
               60             6              64            6                0.929501
               60             6              65            1                0.947794
               60             6              66            1                0.950447
               61             6              62            6                0.884465
               61             6              67            1                0.941474
               61             6              68            1                0.961306
               62             6              63            6                0.902021
               62             6              69            1                0.953947
               62             6              70            1                0.948755
               63             6              64            6                0.898862
               63             6              71            1                0.947245
               63             6              72            1                0.948733
               64             6              73            1                0.951240
               64             6              74            1                0.948109
               75             6              76            6                0.911426
               75             6              79            6                0.914535
               75             6              80            1                0.952383
               75             6              81            1                0.949586
               76             6              77            6                0.904897
               76             6              82            1                0.942237
               76             6              83            1                0.956366
               77             6              78            6                0.888659
               77             6              84            1                0.957627
               77             6              85            1                0.945207
               78             6              79            6                0.902563
               78             6              86            1                0.953435
               78             6              87            1                0.953374
               79             6              88            1                0.959106
               79             6              89            1                0.954796
# -----------------------------------------------------------
$ 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     6.2118     6.0000    -0.2118     3.9773     3.6719     0.3054
  1   0     6.1747     6.0000    -0.1747     4.0102     3.7159     0.2943
  2   0     6.2251     6.0000    -0.2251     4.0012     3.7005     0.3007
  3   0     6.2034     6.0000    -0.2034     3.9750     3.6668     0.3082
  4   0     6.2252     6.0000    -0.2252     3.9902     3.6797     0.3105
  5   0     0.8972     1.0000     0.1028     0.9793     0.9275     0.0518
  6   0     0.8962     1.0000     0.1038     0.9756     0.9235     0.0521
  7   0     0.9021     1.0000     0.0979     0.9869     0.9394     0.0475
  8   0     0.8952     1.0000     0.1048     0.9786     0.9287     0.0499
  9   0     0.8890     1.0000     0.1110     0.9792     0.9306     0.0486
 10   0     0.8924     1.0000     0.1076     0.9707     0.9210     0.0497
 11   0     0.8826     1.0000     0.1174     0.9804     0.9320     0.0484
 12   0     0.9229     1.0000     0.0771     0.9993     0.9448     0.0545
 13   0     0.8927     1.0000     0.1073     0.9773     0.9261     0.0512
 14   0     0.8922     1.0000     0.1078     0.9741     0.9231     0.0510
 15   0     6.2698     6.0000    -0.2698     3.9893     3.6607     0.3286
 16   0     6.2272     6.0000    -0.2272     3.9843     3.6561     0.3282
 17   0     6.1926     6.0000    -0.1926     3.9804     3.6579     0.3225
 18   0     6.2480     6.0000    -0.2480     4.0165     3.6971     0.3194
 19   0     6.1913     6.0000    -0.1913     3.9569     3.6359     0.3210
 20   0     0.8835     1.0000     0.1165     0.9689     0.9174     0.0515
 21   0     0.8889     1.0000     0.1111     0.9788     0.9251     0.0537
 22   0     0.8820     1.0000     0.1180     0.9790     0.9279     0.0511
 23   0     0.8892     1.0000     0.1108     0.9812     0.9286     0.0526
 24   0     0.8855     1.0000     0.1145     0.9764     0.9249     0.0515
 25   0     0.8793     1.0000     0.1207     0.9806     0.9294     0.0512
 26   0     0.8911     1.0000     0.1089     0.9813     0.9324     0.0489
 27   0     0.8782     1.0000     0.1218     0.9748     0.9252     0.0496
 28   0     0.8843     1.0000     0.1157     0.9759     0.9262     0.0497
 29   0     0.9057     1.0000     0.0943     0.9856     0.9309     0.0547
 30   0     6.2244     6.0000    -0.2244     3.9978     3.6823     0.3155
 31   0     6.2043     6.0000    -0.2043     3.9911     3.6757     0.3154
 32   0     6.2063     6.0000    -0.2063     3.9826     3.6681     0.3145
 33   0     6.2430     6.0000    -0.2430     3.9761     3.6587     0.3174
 34   0     6.2163     6.0000    -0.2163     3.9357     3.6188     0.3169
 35   0     0.8906     1.0000     0.1094     0.9823     0.9338     0.0485
 36   0     0.8849     1.0000     0.1151     0.9784     0.9271     0.0513
 37   0     0.8903     1.0000     0.1097     0.9792     0.9285     0.0507
 38   0     0.8906     1.0000     0.1094     0.9808     0.9290     0.0518
 39   0     0.8904     1.0000     0.1096     0.9815     0.9299     0.0516
 40   0     0.8911     1.0000     0.1089     0.9789     0.9293     0.0496
 41   0     0.8818     1.0000     0.1182     0.9765     0.9260     0.0505
 42   0     0.8934     1.0000     0.1066     0.9765     0.9235     0.0530
 43   0     0.9026     1.0000     0.0974     0.9910     0.9403     0.0507
 44   0     0.8893     1.0000     0.1107     0.9761     0.9225     0.0536
 45   0     6.2314     6.0000    -0.2314     3.9809     3.6629     0.3180
 46   0     6.2204     6.0000    -0.2204     3.9840     3.6697     0.3143
 47   0     6.2307     6.0000    -0.2307     4.0018     3.6813     0.3205
 48   0     6.1934     6.0000    -0.1934     4.0042     3.6841     0.3201
 49   0     6.2070     6.0000    -0.2070     3.9934     3.6803     0.3131
 50   0     0.8995     1.0000     0.1005     0.9771     0.9227     0.0544
 51   0     0.8858     1.0000     0.1142     0.9774     0.9295     0.0479
 52   0     0.8829     1.0000     0.1171     0.9754     0.9239     0.0515
 53   0     0.8962     1.0000     0.1038     0.9799     0.9314     0.0485
 54   0     0.8956     1.0000     0.1044     0.9756     0.9233     0.0523
 55   0     0.8838     1.0000     0.1162     0.9806     0.9303     0.0503
 56   0     0.8888     1.0000     0.1112     0.9751     0.9216     0.0535
 57   0     0.9068     1.0000     0.0932     0.9966     0.9440     0.0526
 58   0     0.8984     1.0000     0.1016     0.9779     0.9265     0.0514
 59   0     0.8796     1.0000     0.1204     0.9788     0.9296     0.0492
 60   0     6.2065     6.0000    -0.2065     3.9994     3.6863     0.3131
 61   0     6.1873     6.0000    -0.1873     3.9305     3.6120     0.3185
 62   0     6.2678     6.0000    -0.2678     3.9642     3.6443     0.3199
 63   0     6.2252     6.0000    -0.2252     3.9671     3.6490     0.3181
 64   0     6.2125     6.0000    -0.2125     3.9948     3.6800     0.3148
 65   0     0.8834     1.0000     0.1166     0.9795     0.9277     0.0518
 66   0     0.8968     1.0000     0.1032     0.9869     0.9374     0.0495
 67   0     0.8829     1.0000     0.1171     0.9771     0.9268     0.0503
 68   0     0.9099     1.0000     0.0901     0.9787     0.9241     0.0546
 69   0     0.8930     1.0000     0.1070     0.9812     0.9316     0.0496
 70   0     0.8800     1.0000     0.1200     0.9747     0.9223     0.0524
 71   0     0.8887     1.0000     0.1113     0.9780     0.9256     0.0524
 72   0     0.8883     1.0000     0.1117     0.9816     0.9316     0.0500
 73   0     0.8903     1.0000     0.1097     0.9774     0.9254     0.0520
 74   0     0.8873     1.0000     0.1127     0.9798     0.9284     0.0514
 75   0     6.2499     6.0000    -0.2499     4.0023     3.6796     0.3227
 76   0     6.1824     6.0000    -0.1824     3.9810     3.6660     0.3150
 77   0     6.2318     6.0000    -0.2318     3.9521     3.6357     0.3164
 78   0     6.2692     6.0000    -0.2692     3.9715     3.6533     0.3182
 79   0     6.1685     6.0000    -0.1685     3.9782     3.6730     0.3052
 80   0     0.8911     1.0000     0.1089     0.9788     0.9271     0.0517
 81   0     0.8895     1.0000     0.1105     0.9810     0.9312     0.0498
 82   0     0.8844     1.0000     0.1156     0.9789     0.9282     0.0507
 83   0     0.8974     1.0000     0.1026     0.9833     0.9324     0.0509
 84   0     0.9017     1.0000     0.0983     0.9847     0.9319     0.0528
 85   0     0.8837     1.0000     0.1163     0.9756     0.9241     0.0515
 86   0     0.8766     1.0000     0.1234     0.9690     0.9178     0.0512
 87   0     0.8929     1.0000     0.1071     0.9752     0.9233     0.0519
 88   0     0.8897     1.0000     0.1103     0.9862     0.9390     0.0472
 89   0     0.8923     1.0000     0.1077     0.9803     0.9307     0.0496
      Bond orders larger than 0.1000000
           Atom A     A.N. of A          Atom B    A.N. of B              Bond order
                0             6               1            6                0.935733
                0             6               4            6                0.913840
                0             6               5            1                0.942051
                0             6               6            1                0.934157
                1             6               2            6                0.927608
                1             6               7            1                0.942085
                1             6               8            1                0.937773
                2             6               3            6                0.914700
                2             6               9            1                0.943989
                2             6              10            1                0.951638
                3             6               4            6                0.915853
                3             6              11            1                0.933247
                3             6              12            1                0.942706
                4             6              13            1                0.935405
                4             6              14            1                0.947279
               15             6              16            6                0.907282
               15             6              19            6                0.910668
               15             6              20            1                0.943105
               15             6              21            1                0.931392
               16             6              17            6                0.913896
               16             6              22            1                0.929842
               16             6              23            1                0.934708
               17             6              18            6                0.925685
               17             6              24            1                0.935653
               17             6              25            1                0.928118
               18             6              19            6                0.905640
               18             6              26            1                0.945934
               18             6              27            1                0.934268
               19             6              28            1                0.936776
               19             6              29            1                0.943488
               30             6              31            6                0.925379
               30             6              34            6                0.899473
               30             6              35            1                0.944709
               30             6              36            1                0.933842
               31             6              32            6                0.920567
               31             6              37            1                0.932279
               31             6              38            1                0.937538
               32             6              33            6                0.913716
               32             6              39            1                0.934769
               32             6              40            1                0.946089
               33             6              34            6                0.902000
               33             6              41            1                0.935336
               33             6              42            1                0.938643
               34             6              43            1                0.945586
               34             6              44            1                0.935109
               45             6              46            6                0.911573
               45             6              49            6                0.911108
               45             6              50            1                0.938680
               45             6              51            1                0.943240
               46             6              47            6                0.914896
               46             6              52            1                0.930811
               46             6              53            1                0.949951
               47             6              48            6                0.921882
               47             6              54            1                0.935852
               47             6              55            1                0.933086
               48             6              49            6                0.928884
               48             6              56            1                0.924265
               48             6              57            1                0.941600
               49             6              58            1                0.934270
               49             6              59            1                0.935341
               60             6              61            6                0.904096
               60             6              64            6                0.935400
               60             6              65            1                0.935999
               60             6              66            1                0.940081
               61             6              62            6                0.892764
               61             6              67            1                0.931676
               61             6              68            1                0.948720
               62             6              63            6                0.904354
               62             6              69            1                0.943186
               62             6              70            1                0.936139
               63             6              64            6                0.910392
               63             6              71            1                0.935560
               63             6              72            1                0.938228
               64             6              73            1                0.938427
               64             6              74            1                0.935217
               75             6              76            6                0.916039
               75             6              79            6                0.914819
               75             6              80            1                0.941100
               75             6              81            1                0.938822
               76             6              77            6                0.916052
               76             6              82            1                0.931057
               76             6              83            1                0.943806
               77             6              78            6                0.892768
               77             6              84            1                0.943098
               77             6              85            1                0.933209
               78             6              79            6                0.914816
               78             6              86            1                0.939503
               78             6              87            1                0.939038
               79             6              88            1                0.948989
               79             6              89            1                0.941740
# -----------------------------------------------------------
$ MP2_Energies
   description: The MP2 energies
   geom. index: 1
   prop. index: 1
        Reference Energy:      -1171.1983551527
        Correlation Energy:       -5.0559040992
        Total MP2 Energy:      -1176.2542592518
# -----------------------------------------------------------
$ 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) :        0.4013658267
        Electronic Contribution:
                  0    
      0       0.549433
      1       0.369575
      2      -0.153931
        Nuclear Contribution:
                  0    
      0      -0.650705
      1      -0.417736
      2       0.265102
        Total Dipole moment:
                  0    
      0      -0.101272
      1      -0.048161
      2       0.111171
# -----------------------------------------------------------
$ 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) :        0.4060612668
        Electronic Contribution:
                  0    
      0       0.547571
      1       0.368465
      2      -0.153491
        Nuclear Contribution:
                  0    
      0      -0.650705
      1      -0.417736
      2       0.265102
        Total Dipole moment:
                  0    
      0      -0.103134
      1      -0.049271
      2       0.111611
# -----------------------------------------------------------
$ 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) :        0.4171197025
        Electronic Contribution:
                  0    
      0       0.536867
      1       0.375853
      2      -0.154571
        Nuclear Contribution:
                  0    
      0      -0.650705
      1      -0.417736
      2       0.265102
        Total Dipole moment:
                  0    
      0      -0.113837
      1      -0.041884
      2       0.110531
# -------------------------------------------------------------
----------------------- !GEOMETRIES! ------------------------
# -------------------------------------------------------------
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    90 
    Geometry Index:     1 
    Coordinates:
               0 C     23.720000000000   18.570000000000   14.720000000000
               1 C     22.860000000000   17.450000000000   15.020000000000
               2 C     23.060000000000   17.220000000000   16.440000000000
               3 C     23.850000000000   18.270000000000   17.110000000000
               4 C     24.210000000000   19.210000000000   15.980000000000
               5 H     23.230000000000   19.390000000000   14.180000000000
               6 H     24.600000000000   18.280000000000   14.110000000000
               7 H     23.170000000000   16.580000000000   14.550000000000
               8 H     21.840000000000   17.730000000000   14.750000000000
               9 H     23.360000000000   16.230000000000   16.660000000000
              10 H     22.100000000000   17.250000000000   16.840000000000
              11 H     24.640000000000   17.890000000000   17.710000000000
              12 H     23.250000000000   18.850000000000   17.850000000000
              13 H     25.270000000000   19.460000000000   15.930000000000
              14 H     23.790000000000   20.200000000000   16.130000000000
              15 C     21.440000000000   19.000000000000   20.790000000000
              16 C     22.660000000000   19.730000000000   21.560000000000
              17 C     22.990000000000   20.960000000000   20.660000000000
              18 C     21.700000000000   21.270000000000   19.800000000000
              19 C     20.880000000000   19.930000000000   19.740000000000
              20 H     20.540000000000   18.770000000000   21.350000000000
              21 H     21.730000000000   17.980000000000   20.430000000000
              22 H     23.530000000000   19.070000000000   21.710000000000
              23 H     22.250000000000   20.050000000000   22.550000000000
              24 H     23.810000000000   20.590000000000   20.020000000000
              25 H     23.290000000000   21.820000000000   21.300000000000
              26 H     22.020000000000   21.510000000000   18.830000000000
              27 H     21.040000000000   22.050000000000   20.160000000000
              28 H     20.830000000000   19.600000000000   18.730000000000
              29 H     19.790000000000   20.150000000000   20.020000000000
              30 C     17.280000000000   22.210000000000   20.930000000000
              31 C     16.030000000000   22.910000000000   21.490000000000
              32 C     14.870000000000   21.970000000000   21.130000000000
              33 C     15.290000000000   20.980000000000   20.000000000000
              34 C     16.760000000000   21.120000000000   19.950000000000
              35 H     17.780000000000   21.700000000000   21.710000000000
              36 H     17.900000000000   22.910000000000   20.330000000000
              37 H     15.890000000000   23.900000000000   21.030000000000
              38 H     16.190000000000   22.970000000000   22.590000000000
              39 H     13.960000000000   22.530000000000   20.850000000000
              40 H     14.660000000000   21.430000000000   22.020000000000
              41 H     14.700000000000   21.160000000000   19.090000000000
              42 H     15.040000000000   19.930000000000   20.300000000000
              43 H     17.000000000000   21.420000000000   18.950000000000
              44 H     17.180000000000   20.090000000000   20.160000000000
              45 C     15.690000000000   17.830000000000   16.620000000000
              46 C     17.200000000000   17.480000000000   16.780000000000
              47 C     17.980000000000   18.610000000000   16.090000000000
              48 C     16.910000000000   19.780000000000   15.960000000000
              49 C     15.510000000000   19.170000000000   15.890000000000
              50 H     15.270000000000   17.950000000000   17.670000000000
              51 H     15.180000000000   17.060000000000   16.130000000000
              52 H     17.460000000000   16.440000000000   16.460000000000
              53 H     17.410000000000   17.510000000000   17.790000000000
              54 H     18.270000000000   18.220000000000   15.100000000000
              55 H     18.910000000000   18.910000000000   16.570000000000
              56 H     17.170000000000   20.420000000000   15.050000000000
              57 H     16.980000000000   20.420000000000   16.830000000000
              58 H     15.270000000000   18.940000000000   14.840000000000
              59 H     14.680000000000   19.680000000000   16.360000000000
              60 C     23.600000000000   23.750000000000   26.760000000000
              61 C     23.050000000000   22.340000000000   26.480000000000
              62 C     23.040000000000   22.060000000000   24.980000000000
              63 C     23.550000000000   23.370000000000   24.280000000000
              64 C     23.840000000000   24.380000000000   25.400000000000
              65 H     24.500000000000   23.470000000000   27.370000000000
              66 H     22.790000000000   24.250000000000   27.240000000000
              67 H     22.100000000000   22.080000000000   26.960000000000
              68 H     23.900000000000   21.740000000000   26.880000000000
              69 H     22.050000000000   21.810000000000   24.710000000000
              70 H     23.630000000000   21.120000000000   24.790000000000
              71 H     22.750000000000   23.790000000000   23.610000000000
              72 H     24.450000000000   23.150000000000   23.730000000000
              73 H     23.130000000000   25.210000000000   25.200000000000
              74 H     24.870000000000   24.760000000000   25.260000000000
              75 C     25.000000000000   14.290000000000   22.400000000000
              76 C     25.330000000000   15.110000000000   21.100000000000
              77 C     24.660000000000   16.470000000000   21.280000000000
              78 C     24.070000000000   16.570000000000   22.680000000000
              79 C     24.250000000000   15.280000000000   23.380000000000
              80 H     25.980000000000   13.970000000000   22.800000000000
              81 H     24.350000000000   13.450000000000   22.230000000000
              82 H     24.950000000000   14.650000000000   20.170000000000
              83 H     26.410000000000   15.220000000000   21.170000000000
              84 H     23.760000000000   16.510000000000   20.670000000000
              85 H     25.340000000000   17.300000000000   20.990000000000
              86 H     23.000000000000   16.870000000000   22.670000000000
              87 H     24.560000000000   17.430000000000   23.160000000000
              88 H     23.370000000000   14.800000000000   23.650000000000
              89 H     24.880000000000   15.440000000000   24.230000000000
