-------------------------------------------------------------
----------------------- !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:    -1171.2179791532
# -----------------------------------------------------------
$ 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     6.1480     6.0000    -0.1480     3.8863     3.8863    -0.0000
  1   0     6.1546     6.0000    -0.1546     3.9153     3.9153    -0.0000
  2   0     6.1466     6.0000    -0.1466     3.8961     3.8961    -0.0000
  3   0     6.2036     6.0000    -0.2036     3.8833     3.8833    -0.0000
  4   0     6.1294     6.0000    -0.1294     3.9227     3.9227    -0.0000
  5   0     0.9337     1.0000     0.0663     0.9683     0.9683    -0.0000
  6   0     0.9270     1.0000     0.0730     0.9760     0.9760    -0.0000
  7   0     0.9263     1.0000     0.0737     0.9768     0.9768    -0.0000
  8   0     0.9204     1.0000     0.0796     0.9902     0.9902    -0.0000
  9   0     0.9164     1.0000     0.0836     0.9741     0.9741    -0.0000
 10   0     0.9114     1.0000     0.0886     0.9779     0.9779    -0.0000
 11   0     0.9182     1.0000     0.0818     0.9736     0.9736    -0.0000
 12   0     0.9110     1.0000     0.0890     0.9764     0.9764     0.0000
 13   0     0.9165     1.0000     0.0835     0.9768     0.9768    -0.0000
 14   0     0.9345     1.0000     0.0655     0.9808     0.9808    -0.0000
 15   0     6.1774     6.0000    -0.1774     3.8933     3.8933    -0.0000
 16   0     6.1724     6.0000    -0.1724     3.8611     3.8611    -0.0000
 17   0     6.1640     6.0000    -0.1640     3.8622     3.8622     0.0000
 18   0     6.1498     6.0000    -0.1498     3.8992     3.8992     0.0000
 19   0     6.1820     6.0000    -0.1820     3.8911     3.8911    -0.0000
 20   0     0.9104     1.0000     0.0896     0.9752     0.9752    -0.0000
 21   0     0.9097     1.0000     0.0903     0.9740     0.9740    -0.0000
 22   0     0.9217     1.0000     0.0783     0.9794     0.9794    -0.0000
 23   0     0.9210     1.0000     0.0790     0.9817     0.9817    -0.0000
 24   0     0.9175     1.0000     0.0825     0.9734     0.9734     0.0000
 25   0     0.9134     1.0000     0.0866     0.9685     0.9685     0.0000
 26   0     0.9081     1.0000     0.0919     0.9743     0.9743     0.0000
 27   0     0.9251     1.0000     0.0749     0.9776     0.9776     0.0000
 28   0     0.9116     1.0000     0.0884     0.9754     0.9754    -0.0000
 29   0     0.9098     1.0000     0.0902     0.9740     0.9740    -0.0000
 30   0     6.2186     6.0000    -0.2186     3.9033     3.9033    -0.0000
 31   0     6.1678     6.0000    -0.1678     3.9041     3.9041    -0.0000
 32   0     6.1417     6.0000    -0.1417     3.8883     3.8883    -0.0000
 33   0     6.1812     6.0000    -0.1812     3.9071     3.9071     0.0000
 34   0     6.1379     6.0000    -0.1379     3.8880     3.8880    -0.0000
 35   0     0.9006     1.0000     0.0994     0.9726     0.9726    -0.0000
 36   0     0.9004     1.0000     0.0996     0.9691     0.9691     0.0000
 37   0     0.9213     1.0000     0.0787     0.9792     0.9792    -0.0000
 38   0     0.9294     1.0000     0.0706     0.9744     0.9744    -0.0000
 39   0     0.9064     1.0000     0.0936     0.9715     0.9715    -0.0000
 40   0     0.9514     1.0000     0.0486     0.9814     0.9814    -0.0000
 41   0     0.9134     1.0000     0.0866     0.9739     0.9739     0.0000
 42   0     0.9103     1.0000     0.0897     0.9717     0.9717    -0.0000
 43   0     0.9111     1.0000     0.0889     0.9736     0.9736     0.0000
 44   0     0.9138     1.0000     0.0862     0.9726     0.9726     0.0000
 45   0     6.1434     6.0000    -0.1434     3.9158     3.9158     0.0000
 46   0     6.1153     6.0000    -0.1153     3.8805     3.8805    -0.0000
 47   0     6.1812     6.0000    -0.1812     3.8894     3.8894    -0.0000
 48   0     6.1468     6.0000    -0.1468     3.9037     3.9037    -0.0000
 49   0     6.2135     6.0000    -0.2135     3.8863     3.8863     0.0000
 50   0     0.9177     1.0000     0.0823     0.9810     0.9810    -0.0000
 51   0     0.9073     1.0000     0.0927     0.9745     0.9745     0.0000
 52   0     0.9177     1.0000     0.0823     0.9776     0.9776    -0.0000
 53   0     0.9647     1.0000     0.0353     0.9905     0.9905    -0.0000
 54   0     0.9210     1.0000     0.0790     0.9769     0.9769     0.0000
 55   0     0.9157     1.0000     0.0843     0.9766     0.9766     0.0000
 56   0     0.9066     1.0000     0.0934     0.9759     0.9759     0.0000
 57   0     0.9202     1.0000     0.0798     0.9767     0.9767     0.0000
 58   0     0.9144     1.0000     0.0856     0.9740     0.9740     0.0000
 59   0     0.9152     1.0000     0.0848     0.9755     0.9755    -0.0000
 60   0     6.1532     6.0000    -0.1532     3.9141     3.9141     0.0000
 61   0     6.1437     6.0000    -0.1437     3.8797     3.8797    -0.0000
 62   0     6.1961     6.0000    -0.1961     3.9239     3.9239     0.0000
 63   0     6.1052     6.0000    -0.1052     3.8571     3.8571     0.0000
 64   0     6.1918     6.0000    -0.1918     3.8931     3.8931     0.0000
 65   0     0.9178     1.0000     0.0822     0.9790     0.9790     0.0000
 66   0     0.9112     1.0000     0.0888     0.9801     0.9801     0.0000
 67   0     0.9239     1.0000     0.0761     0.9795     0.9795     0.0000
 68   0     0.9156     1.0000     0.0844     0.9764     0.9764     0.0000
 69   0     0.9173     1.0000     0.0827     0.9725     0.9725     0.0000
 70   0     0.9255     1.0000     0.0745     0.9756     0.9756     0.0000
 71   0     0.9225     1.0000     0.0775     0.9806     0.9806     0.0000
 72   0     0.9464     1.0000     0.0536     0.9928     0.9928     0.0000
 73   0     0.9144     1.0000     0.0856     0.9739     0.9739     0.0000
 74   0     0.9165     1.0000     0.0835     0.9739     0.9739     0.0000
 75   0     6.1269     6.0000    -0.1269     3.8737     3.8737     0.0000
 76   0     6.1357     6.0000    -0.1357     3.8784     3.8784    -0.0000
 77   0     6.1837     6.0000    -0.1837     3.8916     3.8916    -0.0000
 78   0     6.1494     6.0000    -0.1494     3.8966     3.8966    -0.0000
 79   0     6.1842     6.0000    -0.1842     3.9017     3.9017    -0.0000
 80   0     0.9494     1.0000     0.0506     0.9931     0.9931    -0.0000
 81   0     0.9127     1.0000     0.0873     0.9746     0.9746    -0.0000
 82   0     0.9170     1.0000     0.0830     0.9800     0.9800    -0.0000
 83   0     0.9420     1.0000     0.0580     0.9841     0.9841    -0.0000
 84   0     0.9114     1.0000     0.0886     0.9718     0.9718     0.0000
 85   0     0.9161     1.0000     0.0839     0.9781     0.9781     0.0000
 86   0     0.9200     1.0000     0.0800     0.9798     0.9798    -0.0000
 87   0     0.9188     1.0000     0.0812     0.9778     0.9778    -0.0000
 88   0     0.9159     1.0000     0.0841     0.9778     0.9778    -0.0000
 89   0     0.9186     1.0000     0.0814     0.9752     0.9752     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                0.959652
                0             6               4            6                0.979638
                0             6               5            1                0.986280
                0             6               6            1                0.990833
                1             6               2            6                0.990486
                1             6               7            1                0.995112
                1             6               8            1                0.985337
                2             6               3            6                0.950845
                2             6               9            1                0.995915
                2             6              10            1                0.988778
                3             6               4            6                0.979169
                3             6              11            1                0.995942
                3             6              12            1                0.988956
                4             6              13            1                0.985962
                4             6              14            1                0.996899
               15             6              16            6                0.963610
               15             6              19            6                0.975883
               15             6              20            1                0.990506
               15             6              21            1                0.988458
               16             6              17            6                0.949219
               16             6              22            1                0.992613
               16             6              23            1                0.996734
               17             6              18            6                0.965373
               17             6              24            1                0.990851
               17             6              25            1                0.992068
               18             6              19            6                0.978226
               18             6              26            1                0.985327
               18             6              27            1                1.000284
               19             6              28            1                0.987688
               19             6              29            1                0.988136
               30             6              31            6                0.958941
               30             6              34            6                0.979373
               30             6              35            1                0.993957
               30             6              36            1                0.987131
               31             6              32            6                0.969381
               31             6              37            1                0.996045
               31             6              38            1                0.998574
               32             6              33            6                0.981389
               32             6              39            1                0.971594
               32             6              40            1                0.999930
               33             6              34            6                0.972363
               33             6              41            1                0.987262
               33             6              42            1                1.006278
               34             6              43            1                0.987352
               34             6              44            1                0.993318
               45             6              46            6                0.982290
               45             6              49            6                0.964206
               45             6              50            1                0.992752
               45             6              51            1                0.987489
               46             6              47            6                0.950657
               46             6              52            1                0.988072
               46             6              53            1                1.003582
               47             6              48            6                0.971763
               47             6              54            1                0.993245
               47             6              55            1                0.995328
               48             6              49            6                0.969613
               48             6              56            1                0.993706
               48             6              57            1                0.995689
               49             6              58            1                0.994373
               49             6              59            1                0.993398
               60             6              61            6                0.974766
               60             6              64            6                0.968645
               60             6              65            1                0.992888
               60             6              66            1                0.993257
               61             6              62            6                0.965676
               61             6              67            1                0.998397
               61             6              68            1                0.990435
               62             6              63            6                0.975995
               62             6              69            1                0.994416
               62             6              70            1                0.999352
               63             6              64            6                0.958351
               63             6              71            1                0.988736
               63             6              72            1                0.985952
               64             6              73            1                1.000746
               64             6              74            1                0.992709
               75             6              76            6                0.966389
               75             6              79            6                0.967004
               75             6              80            1                0.999615
               75             6              81            1                0.980671
               76             6              77            6                0.960224
               76             6              82            1                0.989036
               76             6              83            1                1.000285
               77             6              78            6                0.970314
               77             6              84            1                0.994314
               77             6              85            1                0.990911
               78             6              79            6                0.967103
               78             6              86            1                0.997239
               78             6              87            1                0.994874
               79             6              88            1                0.994483
               79             6              89            1                0.994958
# -----------------------------------------------------------
$ 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     6.1566     6.0000    -0.1566     3.9956     3.6791     0.3165
  1   0     6.1634     6.0000    -0.1634     4.0257     3.7057     0.3200
  2   0     6.1549     6.0000    -0.1549     4.0052     3.6835     0.3217
  3   0     6.2115     6.0000    -0.2115     3.9961     3.6676     0.3285
  4   0     6.1371     6.0000    -0.1371     4.0273     3.7141     0.3132
  5   0     0.9295     1.0000     0.0705     0.9783     0.9261     0.0522
  6   0     0.9226     1.0000     0.0774     0.9854     0.9356     0.0498
  7   0     0.9221     1.0000     0.0779     0.9864     0.9347     0.0517
  8   0     0.9163     1.0000     0.0837     0.9996     0.9475     0.0521
  9   0     0.9121     1.0000     0.0879     0.9831     0.9321     0.0510
 10   0     0.9076     1.0000     0.0924     0.9871     0.9364     0.0507
 11   0     0.9142     1.0000     0.0858     0.9830     0.9294     0.0536
 12   0     0.9073     1.0000     0.0927     0.9857     0.9329     0.0528
 13   0     0.9124     1.0000     0.0876     0.9859     0.9363     0.0496
 14   0     0.9305     1.0000     0.0695     0.9908     0.9383     0.0525
 15   0     6.1850     6.0000    -0.1850     4.0042     3.6741     0.3301
 16   0     6.1803     6.0000    -0.1803     3.9742     3.6476     0.3266
 17   0     6.1720     6.0000    -0.1720     3.9740     3.6556     0.3184
 18   0     6.1579     6.0000    -0.1579     4.0078     3.6881     0.3197
 19   0     6.1895     6.0000    -0.1895     4.0025     3.6710     0.3315
 20   0     0.9066     1.0000     0.0934     0.9844     0.9302     0.0542
 21   0     0.9059     1.0000     0.0941     0.9832     0.9301     0.0531
 22   0     0.9177     1.0000     0.0823     0.9892     0.9369     0.0523
 23   0     0.9173     1.0000     0.0827     0.9916     0.9388     0.0528
 24   0     0.9134     1.0000     0.0866     0.9831     0.9317     0.0514
 25   0     0.9093     1.0000     0.0907     0.9778     0.9285     0.0493
 26   0     0.9041     1.0000     0.0959     0.9831     0.9336     0.0495
 27   0     0.9213     1.0000     0.0787     0.9873     0.9353     0.0520
 28   0     0.9077     1.0000     0.0923     0.9848     0.9313     0.0535
 29   0     0.9060     1.0000     0.0940     0.9833     0.9287     0.0546
 30   0     6.2268     6.0000    -0.2268     4.0188     3.6844     0.3344
 31   0     6.1741     6.0000    -0.1741     4.0150     3.6866     0.3284
 32   0     6.1500     6.0000    -0.1500     4.0003     3.6689     0.3314
 33   0     6.1899     6.0000    -0.1899     4.0195     3.6951     0.3244
 34   0     6.1455     6.0000    -0.1455     3.9954     3.6729     0.3225
 35   0     0.8968     1.0000     0.1032     0.9815     0.9285     0.0530
 36   0     0.8965     1.0000     0.1035     0.9780     0.9237     0.0543
 37   0     0.9172     1.0000     0.0828     0.9892     0.9363     0.0529
 38   0     0.9254     1.0000     0.0746     0.9847     0.9327     0.0520
 39   0     0.9025     1.0000     0.0975     0.9808     0.9266     0.0542
 40   0     0.9477     1.0000     0.0523     0.9926     0.9377     0.0549
 41   0     0.9092     1.0000     0.0908     0.9831     0.9293     0.0538
 42   0     0.9063     1.0000     0.0937     0.9806     0.9285     0.0521
 43   0     0.9072     1.0000     0.0928     0.9829     0.9303     0.0526
 44   0     0.9099     1.0000     0.0901     0.9818     0.9267     0.0551
 45   0     6.1511     6.0000    -0.1511     4.0229     3.7042     0.3187
 46   0     6.1218     6.0000    -0.1218     3.9850     3.6698     0.3152
 47   0     6.1889     6.0000    -0.1889     4.0003     3.6761     0.3242
 48   0     6.1547     6.0000    -0.1547     4.0113     3.6920     0.3193
 49   0     6.2206     6.0000    -0.2206     4.0005     3.6631     0.3374
 50   0     0.9139     1.0000     0.0861     0.9903     0.9382     0.0521
 51   0     0.9036     1.0000     0.0964     0.9837     0.9318     0.0519
 52   0     0.9137     1.0000     0.0863     0.9870     0.9360     0.0510
 53   0     0.9616     1.0000     0.0384     1.0028     0.9471     0.0557
 54   0     0.9173     1.0000     0.0827     0.9869     0.9337     0.0532
 55   0     0.9118     1.0000     0.0882     0.9859     0.9338     0.0521
 56   0     0.9027     1.0000     0.0973     0.9848     0.9365     0.0483
 57   0     0.9165     1.0000     0.0835     0.9862     0.9347     0.0515
 58   0     0.9106     1.0000     0.0894     0.9836     0.9275     0.0561
 59   0     0.9116     1.0000     0.0884     0.9854     0.9291     0.0563
 60   0     6.1610     6.0000    -0.1610     4.0217     3.7035     0.3182
 61   0     6.1511     6.0000    -0.1511     3.9862     3.6682     0.3180
 62   0     6.2045     6.0000    -0.2045     4.0339     3.7135     0.3204
 63   0     6.1125     6.0000    -0.1125     3.9630     3.6497     0.3133
 64   0     6.1996     6.0000    -0.1996     4.0047     3.6811     0.3236
 65   0     0.9141     1.0000     0.0859     0.9884     0.9370     0.0514
 66   0     0.9074     1.0000     0.0926     0.9890     0.9402     0.0488
 67   0     0.9201     1.0000     0.0799     0.9893     0.9379     0.0514
 68   0     0.9118     1.0000     0.0882     0.9858     0.9340     0.0518
 69   0     0.9135     1.0000     0.0865     0.9818     0.9286     0.0532
 70   0     0.9216     1.0000     0.0784     0.9853     0.9329     0.0524
 71   0     0.9183     1.0000     0.0817     0.9898     0.9379     0.0519
 72   0     0.9421     1.0000     0.0579     1.0029     0.9483     0.0546
 73   0     0.9105     1.0000     0.0895     0.9833     0.9310     0.0523
 74   0     0.9126     1.0000     0.0874     0.9833     0.9288     0.0545
 75   0     6.1345     6.0000    -0.1345     3.9811     3.6606     0.3205
 76   0     6.1427     6.0000    -0.1427     3.9846     3.6671     0.3175
 77   0     6.1920     6.0000    -0.1920     4.0040     3.6796     0.3244
 78   0     6.1566     6.0000    -0.1566     4.0027     3.6884     0.3143
 79   0     6.1923     6.0000    -0.1923     4.0116     3.6898     0.3218
 80   0     0.9454     1.0000     0.0546     1.0037     0.9490     0.0547
 81   0     0.9087     1.0000     0.0913     0.9839     0.9322     0.0517
 82   0     0.9129     1.0000     0.0871     0.9892     0.9384     0.0508
 83   0     0.9383     1.0000     0.0617     0.9949     0.9416     0.0533
 84   0     0.9075     1.0000     0.0925     0.9811     0.9279     0.0532
 85   0     0.9123     1.0000     0.0877     0.9874     0.9329     0.0545
 86   0     0.9160     1.0000     0.0840     0.9892     0.9383     0.0509
 87   0     0.9152     1.0000     0.0848     0.9876     0.9367     0.0509
 88   0     0.9120     1.0000     0.0880     0.9871     0.9353     0.0518
 89   0     0.9147     1.0000     0.0853     0.9845     0.9310     0.0535
      Bond orders larger than 0.1000000
           Atom A     A.N. of A          Atom B    A.N. of B              Bond order
                0             6               1            6                0.898866
                0             6               4            6                0.917174
                0             6               5            1                0.945034
                0             6               6            1                0.951765
                1             6               2            6                0.927409
                1             6               7            1                0.954160
                1             6               8            1                0.944237
                2             6               3            6                0.886004
                2             6               9            1                0.955052
                2             6              10            1                0.948572
                3             6               4            6                0.916713
                3             6              11            1                0.952835
                3             6              12            1                0.946877
                4             6              13            1                0.947047
                4             6              14            1                0.955473
               15             6              16            6                0.899026
               15             6              19            6                0.910947
               15             6              20            1                0.946941
               15             6              21            1                0.945884
               16             6              17            6                0.886976
               16             6              22            1                0.951351
               16             6              23            1                0.954830
               17             6              18            6                0.903834
               17             6              24            1                0.950296
               17             6              25            1                0.952886
               18             6              19            6                0.912621
               18             6              26            1                0.946155
               18             6              27            1                0.959082
               19             6              28            1                0.945006
               19             6              29            1                0.944197
               30             6              31            6                0.894958
               30             6              34            6                0.915157
               30             6              35            1                0.951068
               30             6              36            1                0.942953
               31             6              32            6                0.902594
               31             6              37            1                0.953805
               31             6              38            1                0.957528
               32             6              33            6                0.918695
               32             6              39            1                0.928201
               32             6              40            1                0.956980
               33             6              34            6                0.911050
               33             6              41            1                0.944013
               33             6              42            1                0.963912
               34             6              43            1                0.945527
               34             6              44            1                0.948675
               45             6              46            6                0.921019
               45             6              49            6                0.900868
               45             6              50            1                0.951313
               45             6              51            1                0.946182
               46             6              47            6                0.887380
               46             6              52            1                0.947748
               46             6              53            1                0.960934
               47             6              48            6                0.908662
               47             6              54            1                0.951265
               47             6              55            1                0.953624
               48             6              49            6                0.903337
               48             6              56            1                0.955669
               48             6              57            1                0.954681
               49             6              58            1                0.949048
               49             6              59            1                0.948252
               60             6              61            6                0.911002
               60             6              64            6                0.905008
               60             6              65            1                0.952192
               60             6              66            1                0.954693
               61             6              62            6                0.902430
               61             6              67            1                0.957777
               61             6              68            1                0.949262
               62             6              63            6                0.916147
               62             6              69            1                0.951883
               62             6              70            1                0.957815
               63             6              64            6                0.898808
               63             6              71            1                0.947162
               63             6              72            1                0.942839
               64             6              73            1                0.958887
               64             6              74            1                0.948922
               75             6              76            6                0.901860
               75             6              79            6                0.905673
               75             6              80            1                0.956555
               75             6              81            1                0.939708
               76             6              77            6                0.899136
               76             6              82            1                0.948745
               76             6              83            1                0.958546
               77             6              78            6                0.909070
               77             6              84            1                0.951785
               77             6              85            1                0.947239
               78             6              79            6                0.903905
               78             6              86            1                0.956824
               78             6              87            1                0.955088
               79             6              88            1                0.953353
               79             6              89            1                0.951998
# -----------------------------------------------------------
$ 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     6.2147     6.0000    -0.2147     3.9689     3.6567     0.3122
  1   0     6.2163     6.0000    -0.2163     3.9905     3.6748     0.3157
  2   0     6.2128     6.0000    -0.2128     3.9811     3.6634     0.3177
  3   0     6.2517     6.0000    -0.2517     3.9686     3.6446     0.3240
  4   0     6.1892     6.0000    -0.1892     3.9967     3.6876     0.3091
  5   0     0.8976     1.0000     0.1024     0.9764     0.9256     0.0508
  6   0     0.8969     1.0000     0.1031     0.9793     0.9307     0.0486
  7   0     0.8974     1.0000     0.1026     0.9783     0.9277     0.0506
  8   0     0.8847     1.0000     0.1153     0.9943     0.9436     0.0507
  9   0     0.8897     1.0000     0.1103     0.9762     0.9263     0.0499
 10   0     0.8810     1.0000     0.1190     0.9824     0.9330     0.0494
 11   0     0.8893     1.0000     0.1107     0.9749     0.9223     0.0526
 12   0     0.8830     1.0000     0.1170     0.9802     0.9286     0.0516
 13   0     0.8900     1.0000     0.1100     0.9810     0.9324     0.0486
 14   0     0.9015     1.0000     0.0985     0.9854     0.9342     0.0512
 15   0     6.2278     6.0000    -0.2278     3.9880     3.6623     0.3257
 16   0     6.2377     6.0000    -0.2377     3.9600     3.6377     0.3223
 17   0     6.2247     6.0000    -0.2247     3.9504     3.6362     0.3142
 18   0     6.2134     6.0000    -0.2134     3.9865     3.6709     0.3156
 19   0     6.2298     6.0000    -0.2298     3.9835     3.6564     0.3271
 20   0     0.8833     1.0000     0.1167     0.9768     0.9237     0.0531
 21   0     0.8836     1.0000     0.1164     0.9764     0.9243     0.0521
 22   0     0.8942     1.0000     0.1058     0.9826     0.9316     0.0510
 23   0     0.8863     1.0000     0.1137     0.9836     0.9323     0.0513
 24   0     0.8882     1.0000     0.1118     0.9764     0.9262     0.0502
 25   0     0.8804     1.0000     0.1196     0.9709     0.9230     0.0479
 26   0     0.8812     1.0000     0.1188     0.9763     0.9278     0.0485
 27   0     0.8942     1.0000     0.1058     0.9800     0.9291     0.0509
 28   0     0.8862     1.0000     0.1138     0.9777     0.9252     0.0525
 29   0     0.8841     1.0000     0.1159     0.9768     0.9232     0.0536
 30   0     6.2679     6.0000    -0.2679     4.0126     3.6830     0.3296
 31   0     6.2277     6.0000    -0.2277     4.0064     3.6825     0.3239
 32   0     6.2100     6.0000    -0.2100     3.9923     3.6654     0.3269
 33   0     6.2360     6.0000    -0.2360     3.9969     3.6772     0.3197
 34   0     6.1893     6.0000    -0.1893     3.9799     3.6619     0.3180
 35   0     0.8733     1.0000     0.1267     0.9731     0.9212     0.0519
 36   0     0.8754     1.0000     0.1246     0.9704     0.9171     0.0533
 37   0     0.8893     1.0000     0.1107     0.9807     0.9292     0.0515
 38   0     0.9000     1.0000     0.1000     0.9792     0.9286     0.0506
 39   0     0.8813     1.0000     0.1187     0.9761     0.9229     0.0532
 40   0     0.9154     1.0000     0.0846     0.9859     0.9325     0.0534
 41   0     0.8871     1.0000     0.1129     0.9747     0.9219     0.0528
 42   0     0.8802     1.0000     0.1198     0.9762     0.9253     0.0509
 43   0     0.8865     1.0000     0.1135     0.9757     0.9241     0.0516
 44   0     0.8874     1.0000     0.1126     0.9760     0.9220     0.0540
 45   0     6.2028     6.0000    -0.2028     4.0124     3.6979     0.3145
 46   0     6.1895     6.0000    -0.1895     3.9777     3.6664     0.3113
 47   0     6.2345     6.0000    -0.2345     3.9807     3.6607     0.3200
 48   0     6.2124     6.0000    -0.2124     3.9968     3.6813     0.3155
 49   0     6.2572     6.0000    -0.2572     3.9845     3.6519     0.3326
 50   0     0.8877     1.0000     0.1123     0.9822     0.9314     0.0508
 51   0     0.8817     1.0000     0.1183     0.9753     0.9244     0.0509
 52   0     0.8848     1.0000     0.1152     0.9787     0.9289     0.0498
 53   0     0.9267     1.0000     0.0733     0.9938     0.9397     0.0541
 54   0     0.8931     1.0000     0.1069     0.9781     0.9260     0.0521
 55   0     0.8854     1.0000     0.1146     0.9796     0.9287     0.0509
 56   0     0.8792     1.0000     0.1208     0.9766     0.9293     0.0473
 57   0     0.8906     1.0000     0.1094     0.9772     0.9268     0.0504
 58   0     0.8879     1.0000     0.1121     0.9745     0.9195     0.0550
 59   0     0.8859     1.0000     0.1141     0.9777     0.9227     0.0550
 60   0     6.2151     6.0000    -0.2151     4.0061     3.6916     0.3145
 61   0     6.2011     6.0000    -0.2011     3.9696     3.6555     0.3141
 62   0     6.2502     6.0000    -0.2502     4.0070     3.6910     0.3160
 63   0     6.1811     6.0000    -0.1811     3.9664     3.6574     0.3090
 64   0     6.2424     6.0000    -0.2424     3.9874     3.6683     0.3191
 65   0     0.8895     1.0000     0.1105     0.9794     0.9290     0.0504
 66   0     0.8826     1.0000     0.1174     0.9806     0.9328     0.0478
 67   0     0.8946     1.0000     0.1054     0.9807     0.9304     0.0503
 68   0     0.8881     1.0000     0.1119     0.9790     0.9282     0.0508
 69   0     0.8880     1.0000     0.1120     0.9745     0.9224     0.0521
 70   0     0.8940     1.0000     0.1060     0.9769     0.9257     0.0512
 71   0     0.8892     1.0000     0.1108     0.9809     0.9304     0.0505
 72   0     0.9126     1.0000     0.0874     0.9921     0.9388     0.0533
 73   0     0.8851     1.0000     0.1149     0.9752     0.9240     0.0512
 74   0     0.8875     1.0000     0.1125     0.9760     0.9226     0.0534
 75   0     6.1896     6.0000    -0.1896     3.9597     3.6434     0.3163
 76   0     6.2036     6.0000    -0.2036     3.9749     3.6616     0.3133
 77   0     6.2336     6.0000    -0.2336     3.9841     3.6642     0.3199
 78   0     6.2127     6.0000    -0.2127     3.9840     3.6735     0.3105
 79   0     6.2391     6.0000    -0.2391     3.9880     3.6705     0.3175
 80   0     0.9130     1.0000     0.0870     0.9980     0.9447     0.0533
 81   0     0.8862     1.0000     0.1138     0.9774     0.9267     0.0507
 82   0     0.8873     1.0000     0.1127     0.9795     0.9298     0.0497
 83   0     0.9100     1.0000     0.0900     0.9900     0.9380     0.0520
 84   0     0.8850     1.0000     0.1150     0.9735     0.9213     0.0522
 85   0     0.8853     1.0000     0.1147     0.9797     0.9264     0.0533
 86   0     0.8909     1.0000     0.1091     0.9803     0.9304     0.0499
 87   0     0.8895     1.0000     0.1105     0.9821     0.9324     0.0497
 88   0     0.8878     1.0000     0.1122     0.9790     0.9282     0.0508
 89   0     0.8881     1.0000     0.1119     0.9791     0.9267     0.0524
      Bond orders larger than 0.1000000
           Atom A     A.N. of A          Atom B    A.N. of B              Bond order
                0             6               1            6                0.900668
                0             6               4            6                0.918277
                0             6               5            1                0.935432
                0             6               6            1                0.941126
                1             6               2            6                0.928751
                1             6               7            1                0.940236
                1             6               8            1                0.931562
                2             6               3            6                0.892068
                2             6               9            1                0.941375
                2             6              10            1                0.937394
                3             6               4            6                0.922036
                3             6              11            1                0.937955
                3             6              12            1                0.934523
                4             6              13            1                0.935990
                4             6              14            1                0.944631
               15             6              16            6                0.904782
               15             6              19            6                0.922432
               15             6              20            1                0.932954
               15             6              21            1                0.933818
               16             6              17            6                0.893846
               16             6              22            1                0.936898
               16             6              23            1                0.943507
               17             6              18            6                0.905856
               17             6              24            1                0.937827
               17             6              25            1                0.942863
               18             6              19            6                0.916606
               18             6              26            1                0.934189
               18             6              27            1                0.947832
               19             6              28            1                0.931326
               19             6              29            1                0.932036
               30             6              31            6                0.908837
               30             6              34            6                0.926624
               30             6              35            1                0.935478
               30             6              36            1                0.927827
               31             6              32            6                0.910688
               31             6              37            1                0.938194
               31             6              38            1                0.946845
               32             6              33            6                0.924622
               32             6              39            1                0.912019
               32             6              40            1                0.946969
               33             6              34            6                0.923020
               33             6              41            1                0.924574
               33             6              42            1                0.950314
               34             6              43            1                0.930506
               34             6              44            1                0.932936
               45             6              46            6                0.931306
               45             6              49            6                0.914830
               45             6              50            1                0.938351
               45             6              51            1                0.931434
               46             6              47            6                0.898347
               46             6              52            1                0.933758
               46             6              53            1                0.949719
               47             6              48            6                0.915541
               47             6              54            1                0.934969
               47             6              55            1                0.942521
               48             6              49            6                0.911605
               48             6              56            1                0.944392
               48             6              57            1                0.940919
               49             6              58            1                0.932910
               49             6              59            1                0.932341
               60             6              61            6                0.917970
               60             6              64            6                0.913222
               60             6              65            1                0.938587
               60             6              66            1                0.943711
               61             6              62            6                0.908422
               61             6              67            1                0.945313
               61             6              68            1                0.937927
               62             6              63            6                0.926407
               62             6              69            1                0.937577
               62             6              70            1                0.943133
               63             6              64            6                0.914127
               63             6              71            1                0.936369
               63             6              72            1                0.928250
               64             6              73            1                0.943897
               64             6              74            1                0.934218
               75             6              76            6                0.905765
               75             6              79            6                0.913518
               75             6              80            1                0.945845
               75             6              81            1                0.927506
               76             6              77            6                0.911439
               76             6              82            1                0.935313
               76             6              83            1                0.947068
               77             6              78            6                0.918430
               77             6              84            1                0.935394
               77             6              85            1                0.931881
               78             6              79            6                0.909247
               78             6              86            1                0.943114
               78             6              87            1                0.943278
               79             6              88            1                0.938957
               79             6              89            1                0.940247
# -----------------------------------------------------------
$ MP2_Energies
   description: The MP2 energies
   geom. index: 1
   prop. index: 1
        Reference Energy:      -1171.2179791532
        Correlation Energy:       -5.0712926979
        Total MP2 Energy:      -1176.2892718511
# -----------------------------------------------------------
$ 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) :        0.3606183312
        Electronic Contribution:
                  0    
      0       0.097963
      1       0.213850
      2      -0.140591
        Nuclear Contribution:
                  0    
      0      -0.104434
      1      -0.321336
      2       0.232968
        Total Dipole moment:
                  0    
      0      -0.006471
      1      -0.107485
      2       0.092378
# -----------------------------------------------------------
$ 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) :        0.3607520751
        Electronic Contribution:
                  0    
      0       0.098361
      1       0.213730
      2      -0.140623
        Nuclear Contribution:
                  0    
      0      -0.104434
      1      -0.321336
      2       0.232968
        Total Dipole moment:
                  0    
      0      -0.006073
      1      -0.107606
      2       0.092345
# -----------------------------------------------------------
$ 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) :        0.3110146758
        Electronic Contribution:
                  0    
      0       0.095775
      1       0.224753
      2      -0.158344
        Nuclear Contribution:
                  0    
      0      -0.104434
      1      -0.321336
      2       0.232968
        Total Dipole moment:
                  0    
      0      -0.008659
      1      -0.096583
      2       0.074624
# -------------------------------------------------------------
----------------------- !GEOMETRIES! ------------------------
# -------------------------------------------------------------
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    90 
    Geometry Index:     1 
    Coordinates:
               0 C     19.530000000000   17.910000000000   19.920000000000
               1 C     18.110000000000   18.230000000000   19.570000000000
               2 C     17.530000000000   19.070000000000   20.720000000000
               3 C     18.550000000000   18.980000000000   21.910000000000
               4 C     19.720000000000   18.140000000000   21.400000000000
               5 H     20.220000000000   18.560000000000   19.400000000000
               6 H     19.660000000000   16.890000000000   19.690000000000
               7 H     17.580000000000   17.290000000000   19.630000000000
               8 H     18.090000000000   18.640000000000   18.550000000000
               9 H     16.620000000000   18.630000000000   21.120000000000
              10 H     17.340000000000   20.090000000000   20.460000000000
              11 H     18.000000000000   18.470000000000   22.740000000000
              12 H     18.890000000000   19.940000000000   22.340000000000
              13 H     19.780000000000   17.190000000000   21.880000000000
              14 H     20.590000000000   18.770000000000   21.430000000000
              15 C     20.520000000000   19.730000000000   13.750000000000
              16 C     20.340000000000   19.550000000000   15.290000000000
              17 C     18.820000000000   19.490000000000   15.600000000000
              18 C     18.040000000000   19.320000000000   14.310000000000
              19 C     19.070000000000   19.550000000000   13.140000000000
              20 H     21.260000000000   18.950000000000   13.400000000000
              21 H     20.980000000000   20.740000000000   13.600000000000
              22 H     20.900000000000   20.310000000000   15.820000000000
              23 H     20.780000000000   18.620000000000   15.620000000000
              24 H     18.500000000000   20.360000000000   16.160000000000
              25 H     18.520000000000   18.660000000000   16.140000000000
              26 H     17.190000000000   19.970000000000   14.280000000000
              27 H     17.710000000000   18.290000000000   14.230000000000
              28 H     18.770000000000   20.500000000000   12.630000000000
              29 H     19.010000000000   18.640000000000   12.450000000000
              30 C     18.950000000000   22.860000000000   20.200000000000
              31 C     19.620000000000   21.610000000000   19.510000000000
              32 C     20.640000000000   22.070000000000   18.380000000000
              33 C     20.820000000000   23.550000000000   18.710000000000
              34 C     19.760000000000   24.070000000000   19.660000000000
              35 H     18.960000000000   22.840000000000   21.310000000000
              36 H     17.830000000000   22.990000000000   20.000000000000
              37 H     18.930000000000   20.930000000000   19.030000000000
              38 H     20.160000000000   21.000000000000   20.170000000000
              39 H     20.450000000000   21.790000000000   17.290000000000
              40 H     21.570000000000   21.590000000000   18.600000000000
              41 H     20.910000000000   24.130000000000   17.750000000000
              42 H     21.770000000000   23.770000000000   19.190000000000
              43 H     19.010000000000   24.740000000000   19.190000000000
              44 H     20.330000000000   24.600000000000   20.500000000000
              45 C     23.510000000000   17.260000000000   18.620000000000
              46 C     23.560000000000   18.710000000000   19.060000000000
              47 C     24.330000000000   19.580000000000   18.030000000000
              48 C     24.670000000000   18.680000000000   16.820000000000
              49 C     23.950000000000   17.300000000000   17.120000000000
              50 H     22.500000000000   16.860000000000   18.670000000000
              51 H     24.150000000000   16.550000000000   19.180000000000
              52 H     23.840000000000   18.800000000000   20.090000000000
              53 H     22.570000000000   19.090000000000   19.070000000000
              54 H     25.240000000000   19.940000000000   18.530000000000
              55 H     23.730000000000   20.470000000000   17.820000000000
              56 H     25.690000000000   18.540000000000   16.620000000000
              57 H     24.240000000000   19.220000000000   16.000000000000
              58 H     24.740000000000   16.560000000000   16.750000000000
              59 H     23.110000000000   17.150000000000   16.360000000000
              60 C     20.630000000000   13.600000000000   14.110000000000
              61 C     19.120000000000   13.560000000000   14.520000000000
              62 C     18.820000000000   14.810000000000   15.360000000000
              63 C     20.010000000000   15.700000000000   15.340000000000
              64 C     21.150000000000   14.890000000000   14.830000000000
              65 H     20.790000000000   13.700000000000   13.040000000000
              66 H     21.160000000000   12.730000000000   14.370000000000
              67 H     18.970000000000   12.720000000000   15.170000000000
              68 H     18.400000000000   13.520000000000   13.690000000000
              69 H     18.440000000000   14.490000000000   16.360000000000
              70 H     17.950000000000   15.240000000000   14.890000000000
              71 H     20.130000000000   16.000000000000   16.380000000000
              72 H     19.850000000000   16.560000000000   14.640000000000
              73 H     21.760000000000   14.640000000000   15.700000000000
              74 H     21.840000000000   15.500000000000   14.170000000000
              75 C     22.430000000000   22.840000000000   22.570000000000
              76 C     23.440000000000   23.060000000000   21.410000000000
              77 C     24.690000000000   22.260000000000   21.760000000000
              78 C     24.280000000000   21.240000000000   22.820000000000
              79 C     22.890000000000   21.630000000000   23.360000000000
              80 H     21.480000000000   22.560000000000   22.100000000000
              81 H     22.370000000000   23.780000000000   23.140000000000
              82 H     23.620000000000   24.120000000000   21.300000000000
              83 H     23.000000000000   22.670000000000   20.510000000000
              84 H     25.540000000000   22.870000000000   22.160000000000
              85 H     25.140000000000   21.800000000000   20.830000000000
              86 H     24.960000000000   21.230000000000   23.660000000000
              87 H     24.200000000000   20.250000000000   22.450000000000
              88 H     23.030000000000   21.820000000000   24.430000000000
              89 H     22.120000000000   20.830000000000   23.210000000000
