-------------------------------------------------------------
----------------------- !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:    -1171.1787387117
# -----------------------------------------------------------
$ 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     6.1899     6.0000    -0.1899     3.8933     3.8933     0.0000
  1   0     6.1599     6.0000    -0.1599     3.8438     3.8438    -0.0000
  2   0     6.1952     6.0000    -0.1952     3.8678     3.8678     0.0000
  3   0     6.1664     6.0000    -0.1664     3.9118     3.9118    -0.0000
  4   0     6.1331     6.0000    -0.1331     3.8618     3.8618     0.0000
  5   0     0.9158     1.0000     0.0842     0.9718     0.9718    -0.0000
  6   0     0.9054     1.0000     0.0946     0.9747     0.9747    -0.0000
  7   0     0.9623     1.0000     0.0377     0.9792     0.9792    -0.0000
  8   0     0.9085     1.0000     0.0915     0.9664     0.9664    -0.0000
  9   0     0.9054     1.0000     0.0946     0.9744     0.9744    -0.0000
 10   0     0.9049     1.0000     0.0951     0.9705     0.9705     0.0000
 11   0     0.9108     1.0000     0.0892     0.9765     0.9765    -0.0000
 12   0     0.9102     1.0000     0.0898     0.9757     0.9757    -0.0000
 13   0     0.9235     1.0000     0.0765     0.9754     0.9754     0.0000
 14   0     0.9000     1.0000     0.1000     0.9698     0.9698    -0.0000
 15   0     6.1489     6.0000    -0.1489     3.9414     3.9414    -0.0000
 16   0     6.1563     6.0000    -0.1563     3.9131     3.9131     0.0000
 17   0     6.1777     6.0000    -0.1777     3.9055     3.9055     0.0000
 18   0     6.0890     6.0000    -0.0890     3.8512     3.8512     0.0000
 19   0     6.1820     6.0000    -0.1820     3.9353     3.9353    -0.0000
 20   0     0.9254     1.0000     0.0746     0.9810     0.9810    -0.0000
 21   0     0.9205     1.0000     0.0795     0.9806     0.9806    -0.0000
 22   0     0.9350     1.0000     0.0650     0.9866     0.9866    -0.0000
 23   0     0.9116     1.0000     0.0884     0.9742     0.9742     0.0000
 24   0     0.9255     1.0000     0.0745     0.9760     0.9760     0.0000
 25   0     0.9039     1.0000     0.0961     0.9759     0.9759     0.0000
 26   0     0.9731     1.0000     0.0269     1.0336     1.0336    -0.0000
 27   0     0.9350     1.0000     0.0650     0.9809     0.9809    -0.0000
 28   0     0.9179     1.0000     0.0821     0.9739     0.9739     0.0000
 29   0     0.9131     1.0000     0.0869     0.9704     0.9704     0.0000
 30   0     6.1923     6.0000    -0.1923     3.8682     3.8682    -0.0000
 31   0     6.1477     6.0000    -0.1477     3.9281     3.9281     0.0000
 32   0     6.1045     6.0000    -0.1045     3.8815     3.8815    -0.0000
 33   0     6.1596     6.0000    -0.1596     3.9427     3.9427    -0.0000
 34   0     6.1776     6.0000    -0.1776     3.8776     3.8776    -0.0000
 35   0     0.9135     1.0000     0.0865     0.9744     0.9744     0.0000
 36   0     0.9082     1.0000     0.0918     0.9774     0.9774    -0.0000
 37   0     0.9173     1.0000     0.0827     0.9819     0.9819     0.0000
 38   0     0.9164     1.0000     0.0836     0.9806     0.9806     0.0000
 39   0     0.9104     1.0000     0.0896     0.9809     0.9809     0.0000
 40   0     0.9620     1.0000     0.0380     0.9841     0.9841    -0.0000
 41   0     0.9142     1.0000     0.0858     0.9755     0.9755     0.0000
 42   0     0.9244     1.0000     0.0756     0.9760     0.9760     0.0000
 43   0     0.9135     1.0000     0.0865     0.9741     0.9741    -0.0000
 44   0     0.9315     1.0000     0.0685     0.9789     0.9789    -0.0000
 45   0     6.1623     6.0000    -0.1623     3.9242     3.9242    -0.0000
 46   0     6.1793     6.0000    -0.1793     3.9268     3.9268    -0.0000
 47   0     6.1470     6.0000    -0.1470     3.8691     3.8691    -0.0000
 48   0     6.1427     6.0000    -0.1427     3.8890     3.8890    -0.0000
 49   0     6.1045     6.0000    -0.1045     3.8772     3.8772    -0.0000
 50   0     0.9186     1.0000     0.0814     0.9729     0.9729    -0.0000
 51   0     0.9131     1.0000     0.0869     0.9725     0.9725    -0.0000
 52   0     0.9281     1.0000     0.0719     0.9766     0.9766    -0.0000
 53   0     0.9141     1.0000     0.0859     0.9710     0.9710    -0.0000
 54   0     0.9437     1.0000     0.0563     0.9777     0.9777    -0.0000
 55   0     0.9284     1.0000     0.0716     0.9774     0.9774    -0.0000
 56   0     0.9237     1.0000     0.0763     0.9795     0.9795    -0.0000
 57   0     0.9199     1.0000     0.0801     0.9765     0.9765    -0.0000
 58   0     0.9599     1.0000     0.0401     1.0133     1.0133     0.0000
 59   0     0.9196     1.0000     0.0804     0.9803     0.9803    -0.0000
 60   0     6.1822     6.0000    -0.1822     3.8631     3.8631    -0.0000
 61   0     6.1724     6.0000    -0.1724     3.8922     3.8922    -0.0000
 62   0     6.1219     6.0000    -0.1219     3.9029     3.9029    -0.0000
 63   0     6.1863     6.0000    -0.1863     3.8907     3.8907    -0.0000
 64   0     6.1352     6.0000    -0.1352     3.8822     3.8822    -0.0000
 65   0     0.9134     1.0000     0.0866     0.9742     0.9742    -0.0000
 66   0     0.9523     1.0000     0.0477     0.9776     0.9776    -0.0000
 67   0     0.9090     1.0000     0.0910     0.9725     0.9725    -0.0000
 68   0     0.9244     1.0000     0.0756     0.9709     0.9709    -0.0000
 69   0     0.9156     1.0000     0.0844     0.9823     0.9823     0.0000
 70   0     0.9157     1.0000     0.0843     0.9768     0.9768    -0.0000
 71   0     0.9145     1.0000     0.0855     0.9681     0.9681    -0.0000
 72   0     0.9149     1.0000     0.0851     0.9767     0.9767     0.0000
 73   0     0.9350     1.0000     0.0650     0.9759     0.9759    -0.0000
 74   0     0.9044     1.0000     0.0956     0.9767     0.9767    -0.0000
 75   0     6.1192     6.0000    -0.1192     3.9010     3.9010    -0.0000
 76   0     6.1162     6.0000    -0.1162     3.8784     3.8784    -0.0000
 77   0     6.1993     6.0000    -0.1993     3.8734     3.8734     0.0000
 78   0     6.1987     6.0000    -0.1987     3.8440     3.8440     0.0000
 79   0     6.1842     6.0000    -0.1842     3.8970     3.8970    -0.0000
 80   0     0.9257     1.0000     0.0743     0.9742     0.9742     0.0000
 81   0     0.9111     1.0000     0.0889     0.9769     0.9769    -0.0000
 82   0     0.9134     1.0000     0.0866     0.9720     0.9720     0.0000
 83   0     0.9316     1.0000     0.0684     0.9781     0.9781    -0.0000
 84   0     0.9104     1.0000     0.0896     0.9737     0.9737     0.0000
 85   0     0.9317     1.0000     0.0683     0.9845     0.9845    -0.0000
 86   0     0.9134     1.0000     0.0866     0.9712     0.9712     0.0000
 87   0     0.9172     1.0000     0.0828     0.9686     0.9686     0.0000
 88   0     0.9084     1.0000     0.0916     0.9699     0.9699     0.0000
 89   0     0.9177     1.0000     0.0823     0.9711     0.9711     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                0.959404
                0             6               4            6                0.959811
                0             6               5            1                0.996408
                0             6               6            1                0.996351
                1             6               2            6                0.955700
                1             6               7            1                0.992720
                1             6               8            1                0.995573
                2             6               3            6                0.976073
                2             6               9            1                0.994300
                2             6              10            1                0.993230
                3             6               4            6                0.979848
                3             6              11            1                0.989980
                3             6              12            1                0.993692
                4             6              13            1                0.996992
                4             6              14            1                0.990826
               15             6              16            6                0.991785
               15             6              19            6                0.991989
               15             6              20            1                0.989492
               15             6              21            1                0.990944
               16             6              17            6                0.972446
               16             6              22            1                0.999783
               16             6              23            1                0.986687
               17             6              18            6                0.964979
               17             6              24            1                1.000873
               17             6              25            1                0.989388
               18             6              19            6                0.964754
               18             6              26            1                0.994637
               18             6              27            1                0.991474
               19             6              28            1                1.000001
               19             6              29            1                0.999733
               30             6              31            6                0.970725
               30             6              34            6                0.949998
               30             6              35            1                0.985577
               30             6              36            1                0.995890
               31             6              32            6                0.972943
               31             6              37            1                0.997941
               31             6              38            1                0.990655
               32             6              33            6                0.985855
               32             6              39            1                0.988110
               32             6              40            1                0.991197
               33             6              34            6                0.975613
               33             6              41            1                0.993740
               33             6              42            1                0.988687
               34             6              43            1                0.991302
               34             6              44            1                0.994018
               45             6              46            6                0.969974
               45             6              49            6                0.973100
               45             6              50            1                1.001261
               45             6              51            1                0.996219
               46             6              47            6                0.990316
               46             6              52            1                0.996263
               46             6              53            1                0.990475
               47             6              48            6                0.952441
               47             6              54            1                0.993108
               47             6              55            1                0.989679
               48             6              49            6                0.968069
               48             6              56            1                0.997904
               48             6              57            1                1.001308
               49             6              58            1                0.994419
               49             6              59            1                0.990507
               60             6              61            6                0.950090
               60             6              64            6                0.966906
               60             6              65            1                0.998949
               60             6              66            1                0.993384
               61             6              62            6                0.979416
               61             6              67            1                0.991412
               61             6              68            1                1.001179
               62             6              63            6                0.964502
               62             6              69            1                0.993971
               62             6              70            1                0.999616
               63             6              64            6                0.965630
               63             6              71            1                0.997102
               63             6              72            1                1.000762
               64             6              73            1                1.002285
               64             6              74            1                0.985558
               75             6              76            6                0.966657
               75             6              79            6                0.980085
               75             6              80            1                0.997499
               75             6              81            1                0.990502
               76             6              77            6                0.966804
               76             6              82            1                0.982972
               76             6              83            1                1.004309
               77             6              78            6                0.956904
               77             6              84            1                0.992494
               77             6              85            1                0.993697
               78             6              79            6                0.952225
               78             6              86            1                0.996764
               78             6              87            1                0.991186
               79             6              88            1                0.993126
               79             6              89            1                0.992734
# -----------------------------------------------------------
$ 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     6.1981     6.0000    -0.1981     4.0080     3.6814     0.3266
  1   0     6.1684     6.0000    -0.1684     3.9597     3.6265     0.3332
  2   0     6.2029     6.0000    -0.2029     3.9827     3.6510     0.3317
  3   0     6.1736     6.0000    -0.1736     4.0200     3.6939     0.3261
  4   0     6.1420     6.0000    -0.1420     3.9736     3.6488     0.3248
  5   0     0.9116     1.0000     0.0884     0.9811     0.9301     0.0510
  6   0     0.9016     1.0000     0.0984     0.9838     0.9326     0.0512
  7   0     0.9592     1.0000     0.0408     0.9923     0.9359     0.0564
  8   0     0.9038     1.0000     0.0962     0.9750     0.9244     0.0506
  9   0     0.9016     1.0000     0.0984     0.9835     0.9315     0.0520
 10   0     0.9009     1.0000     0.0991     0.9794     0.9270     0.0524
 11   0     0.9071     1.0000     0.0929     0.9857     0.9324     0.0533
 12   0     0.9064     1.0000     0.0936     0.9850     0.9341     0.0509
 13   0     0.9197     1.0000     0.0803     0.9850     0.9286     0.0564
 14   0     0.8958     1.0000     0.1042     0.9783     0.9281     0.0502
 15   0     6.1563     6.0000    -0.1563     4.0476     3.7281     0.3195
 16   0     6.1640     6.0000    -0.1640     4.0234     3.6967     0.3267
 17   0     6.1858     6.0000    -0.1858     4.0182     3.6936     0.3246
 18   0     6.0944     6.0000    -0.0944     3.9555     3.6319     0.3236
 19   0     6.1911     6.0000    -0.1911     4.0473     3.7193     0.3280
 20   0     0.9214     1.0000     0.0786     0.9906     0.9385     0.0521
 21   0     0.9164     1.0000     0.0836     0.9895     0.9394     0.0501
 22   0     0.9313     1.0000     0.0687     0.9969     0.9424     0.0545
 23   0     0.9075     1.0000     0.0925     0.9833     0.9318     0.0515
 24   0     0.9213     1.0000     0.0787     0.9851     0.9323     0.0528
 25   0     0.9000     1.0000     0.1000     0.9846     0.9349     0.0497
 26   0     0.9697     1.0000     0.0303     1.0463     0.9896     0.0567
 27   0     0.9309     1.0000     0.0691     0.9910     0.9352     0.0558
 28   0     0.9141     1.0000     0.0859     0.9834     0.9295     0.0539
 29   0     0.9091     1.0000     0.0909     0.9797     0.9274     0.0523
 30   0     6.2000     6.0000    -0.2000     3.9822     3.6534     0.3288
 31   0     6.1563     6.0000    -0.1563     4.0384     3.7180     0.3204
 32   0     6.1121     6.0000    -0.1121     3.9864     3.6667     0.3197
 33   0     6.1685     6.0000    -0.1685     4.0533     3.7307     0.3226
 34   0     6.1843     6.0000    -0.1843     3.9872     3.6557     0.3315
 35   0     0.9095     1.0000     0.0905     0.9837     0.9309     0.0528
 36   0     0.9041     1.0000     0.0959     0.9863     0.9353     0.0510
 37   0     0.9130     1.0000     0.0870     0.9911     0.9411     0.0500
 38   0     0.9123     1.0000     0.0877     0.9900     0.9402     0.0498
 39   0     0.9062     1.0000     0.0938     0.9898     0.9363     0.0535
 40   0     0.9583     1.0000     0.0417     0.9955     0.9409     0.0546
 41   0     0.9099     1.0000     0.0901     0.9846     0.9340     0.0506
 42   0     0.9203     1.0000     0.0797     0.9858     0.9323     0.0535
 43   0     0.9094     1.0000     0.0906     0.9833     0.9293     0.0540
 44   0     0.9288     1.0000     0.0712     0.9909     0.9359     0.0550
 45   0     6.1708     6.0000    -0.1708     4.0321     3.7148     0.3173
 46   0     6.1867     6.0000    -0.1867     4.0338     3.7206     0.3132
 47   0     6.1549     6.0000    -0.1549     3.9778     3.6594     0.3184
 48   0     6.1505     6.0000    -0.1505     3.9963     3.6812     0.3151
 49   0     6.1112     6.0000    -0.1112     3.9807     3.6677     0.3130
 50   0     0.9148     1.0000     0.0852     0.9825     0.9287     0.0538
 51   0     0.9092     1.0000     0.0908     0.9816     0.9312     0.0504
 52   0     0.9243     1.0000     0.0757     0.9865     0.9322     0.0543
 53   0     0.9101     1.0000     0.0899     0.9801     0.9275     0.0526
 54   0     0.9403     1.0000     0.0597     0.9890     0.9319     0.0571
 55   0     0.9243     1.0000     0.0757     0.9869     0.9322     0.0547
 56   0     0.9198     1.0000     0.0802     0.9890     0.9389     0.0501
 57   0     0.9161     1.0000     0.0839     0.9861     0.9357     0.0504
 58   0     0.9565     1.0000     0.0435     1.0245     0.9719     0.0526
 59   0     0.9156     1.0000     0.0844     0.9895     0.9386     0.0509
 60   0     6.1885     6.0000    -0.1885     3.9730     3.6488     0.3242
 61   0     6.1808     6.0000    -0.1808     4.0026     3.6858     0.3168
 62   0     6.1294     6.0000    -0.1294     4.0074     3.6986     0.3088
 63   0     6.1951     6.0000    -0.1951     4.0046     3.6799     0.3247
 64   0     6.1429     6.0000    -0.1429     3.9909     3.6687     0.3222
 65   0     0.9094     1.0000     0.0906     0.9834     0.9306     0.0528
 66   0     0.9493     1.0000     0.0507     0.9907     0.9328     0.0579
 67   0     0.9053     1.0000     0.0947     0.9817     0.9313     0.0504
 68   0     0.9203     1.0000     0.0797     0.9803     0.9265     0.0538
 69   0     0.9117     1.0000     0.0883     0.9915     0.9416     0.0499
 70   0     0.9118     1.0000     0.0882     0.9863     0.9362     0.0501
 71   0     0.9106     1.0000     0.0894     0.9774     0.9231     0.0543
 72   0     0.9108     1.0000     0.0892     0.9857     0.9351     0.0506
 73   0     0.9311     1.0000     0.0689     0.9859     0.9309     0.0550
 74   0     0.9002     1.0000     0.0998     0.9853     0.9352     0.0501
 75   0     6.1263     6.0000    -0.1263     4.0042     3.6978     0.3064
 76   0     6.1251     6.0000    -0.1251     3.9870     3.6665     0.3205
 77   0     6.2057     6.0000    -0.2057     3.9856     3.6537     0.3319
 78   0     6.2064     6.0000    -0.2064     3.9595     3.6328     0.3267
 79   0     6.1926     6.0000    -0.1926     4.0086     3.6835     0.3251
 80   0     0.9219     1.0000     0.0781     0.9842     0.9312     0.0530
 81   0     0.9070     1.0000     0.0930     0.9859     0.9392     0.0467
 82   0     0.9096     1.0000     0.0904     0.9814     0.9290     0.0524
 83   0     0.9275     1.0000     0.0725     0.9877     0.9367     0.0510
 84   0     0.9062     1.0000     0.0938     0.9827     0.9290     0.0537
 85   0     0.9291     1.0000     0.0709     0.9963     0.9411     0.0552
 86   0     0.9094     1.0000     0.0906     0.9805     0.9283     0.0522
 87   0     0.9134     1.0000     0.0866     0.9783     0.9226     0.0557
 88   0     0.9046     1.0000     0.0954     0.9792     0.9256     0.0536
 89   0     0.9139     1.0000     0.0861     0.9805     0.9249     0.0556
      Bond orders larger than 0.1000000
           Atom A     A.N. of A          Atom B    A.N. of B              Bond order
                0             6               1            6                0.892359
                0             6               4            6                0.899626
                0             6               5            1                0.955749
                0             6               6            1                0.955380
                1             6               2            6                0.892584
                1             6               7            1                0.949860
                1             6               8            1                0.954149
                2             6               3            6                0.908706
                2             6               9            1                0.952555
                2             6              10            1                0.950837
                3             6               4            6                0.915601
                3             6              11            1                0.947290
                3             6              12            1                0.953401
                4             6              13            1                0.951359
                4             6              14            1                0.950528
               15             6              16            6                0.925776
               15             6              19            6                0.929110
               15             6              20            1                0.948168
               15             6              21            1                0.950801
               16             6              17            6                0.909657
               16             6              22            1                0.956331
               16             6              23            1                0.945150
               17             6              18            6                0.901502
               17             6              24            1                0.957919
               17             6              25            1                0.949795
               18             6              19            6                0.899269
               18             6              26            1                0.952090
               18             6              27            1                0.946485
               19             6              28            1                0.956537
               19             6              29            1                0.957740
               30             6              31            6                0.909182
               30             6              34            6                0.882974
               30             6              35            1                0.943475
               30             6              36            1                0.954863
               31             6              32            6                0.907029
               31             6              37            1                0.958274
               31             6              38            1                0.951691
               32             6              33            6                0.925510
               32             6              39            1                0.945367
               32             6              40            1                0.949070
               33             6              34            6                0.910095
               33             6              41            1                0.953589
               33             6              42            1                0.946626
               34             6              43            1                0.947669
               34             6              44            1                0.951926
               45             6              46            6                0.909628
               45             6              49            6                0.910756
               45             6              50            1                0.958250
               45             6              51            1                0.956030
               46             6              47            6                0.933630
               46             6              52            1                0.953143
               46             6              53            1                0.948289
               47             6              48            6                0.890045
               47             6              54            1                0.948501
               47             6              55            1                0.946142
               48             6              49            6                0.904906
               48             6              56            1                0.958530
               48             6              57            1                0.961746
               49             6              58            1                0.954354
               49             6              59            1                0.949970
               60             6              61            6                0.890266
               60             6              64            6                0.902147
               60             6              65            1                0.956250
               60             6              66            1                0.949216
               61             6              62            6                0.919369
               61             6              67            1                0.951612
               61             6              68            1                0.957687
               62             6              63            6                0.902531
               62             6              69            1                0.954665
               62             6              70            1                0.959970
               63             6              64            6                0.904241
               63             6              71            1                0.953123
               63             6              72            1                0.960351
               64             6              73            1                0.957989
               64             6              74            1                0.945630
               75             6              76            6                0.907827
               75             6              79            6                0.917580
               75             6              80            1                0.955397
               75             6              81            1                0.954285
               76             6              77            6                0.898597
               76             6              82            1                0.941662
               76             6              83            1                0.963727
               77             6              78            6                0.894113
               77             6              84            1                0.949069
               77             6              85            1                0.951476
               78             6              79            6                0.892965
               78             6              86            1                0.954922
               78             6              87            1                0.946451
               79             6              88            1                0.950214
               79             6              89            1                0.947940
# -----------------------------------------------------------
$ 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     6.2459     6.0000    -0.2459     3.9833     3.6608     0.3225
  1   0     6.2334     6.0000    -0.2334     3.9636     3.6351     0.3285
  2   0     6.2470     6.0000    -0.2470     3.9715     3.6443     0.3272
  3   0     6.2140     6.0000    -0.2140     3.9998     3.6778     0.3220
  4   0     6.2027     6.0000    -0.2027     3.9705     3.6501     0.3204
  5   0     0.8866     1.0000     0.1134     0.9733     0.9235     0.0498
  6   0     0.8752     1.0000     0.1248     0.9764     0.9266     0.0498
  7   0     0.9283     1.0000     0.0717     0.9907     0.9360     0.0547
  8   0     0.8814     1.0000     0.1186     0.9723     0.9230     0.0493
  9   0     0.8757     1.0000     0.1243     0.9753     0.9245     0.0508
 10   0     0.8772     1.0000     0.1228     0.9720     0.9207     0.0513
 11   0     0.8846     1.0000     0.1154     0.9777     0.9254     0.0523
 12   0     0.8845     1.0000     0.1155     0.9775     0.9276     0.0499
 13   0     0.8903     1.0000     0.1097     0.9752     0.9201     0.0551
 14   0     0.8747     1.0000     0.1253     0.9718     0.9226     0.0492
 15   0     6.2076     6.0000    -0.2076     4.0226     3.7076     0.3150
 16   0     6.2177     6.0000    -0.2177     4.0014     3.6792     0.3222
 17   0     6.2445     6.0000    -0.2445     4.0100     3.6898     0.3202
 18   0     6.1553     6.0000    -0.1553     3.9523     3.6334     0.3189
 19   0     6.2401     6.0000    -0.2401     4.0196     3.6959     0.3237
 20   0     0.8958     1.0000     0.1042     0.9837     0.9327     0.0510
 21   0     0.8909     1.0000     0.1091     0.9833     0.9343     0.0490
 22   0     0.9063     1.0000     0.0937     0.9934     0.9403     0.0531
 23   0     0.8828     1.0000     0.1172     0.9767     0.9264     0.0503
 24   0     0.8905     1.0000     0.1095     0.9760     0.9246     0.0514
 25   0     0.8736     1.0000     0.1264     0.9752     0.9267     0.0485
 26   0     0.9271     1.0000     0.0729     1.0298     0.9747     0.0551
 27   0     0.9045     1.0000     0.0955     0.9815     0.9270     0.0545
 28   0     0.8884     1.0000     0.1116     0.9767     0.9240     0.0527
 29   0     0.8847     1.0000     0.1153     0.9722     0.9210     0.0512
 30   0     6.2380     6.0000    -0.2380     3.9839     3.6600     0.3239
 31   0     6.2076     6.0000    -0.2076     4.0149     3.6984     0.3165
 32   0     6.1648     6.0000    -0.1648     3.9755     3.6604     0.3151
 33   0     6.2169     6.0000    -0.2169     4.0274     3.7092     0.3182
 34   0     6.2233     6.0000    -0.2233     3.9661     3.6393     0.3268
 35   0     0.8879     1.0000     0.1121     0.9798     0.9281     0.0517
 36   0     0.8833     1.0000     0.1167     0.9754     0.9254     0.0500
 37   0     0.8893     1.0000     0.1107     0.9810     0.9320     0.0490
 38   0     0.8886     1.0000     0.1114     0.9848     0.9362     0.0486
 39   0     0.8856     1.0000     0.1144     0.9811     0.9286     0.0525
 40   0     0.9324     1.0000     0.0676     1.0025     0.9492     0.0533
 41   0     0.8894     1.0000     0.1106     0.9770     0.9274     0.0496
 42   0     0.8939     1.0000     0.1061     0.9811     0.9290     0.0521
 43   0     0.8881     1.0000     0.1119     0.9752     0.9222     0.0530
 44   0     0.9035     1.0000     0.0965     0.9907     0.9371     0.0536
 45   0     6.2156     6.0000    -0.2156     4.0197     3.7065     0.3132
 46   0     6.2333     6.0000    -0.2333     4.0247     3.7160     0.3087
 47   0     6.2010     6.0000    -0.2010     3.9712     3.6575     0.3137
 48   0     6.2029     6.0000    -0.2029     3.9771     3.6657     0.3114
 49   0     6.1790     6.0000    -0.1790     3.9841     3.6748     0.3093
 50   0     0.8912     1.0000     0.1088     0.9736     0.9207     0.0529
 51   0     0.8859     1.0000     0.1141     0.9749     0.9256     0.0493
 52   0     0.8968     1.0000     0.1032     0.9786     0.9256     0.0530
 53   0     0.8872     1.0000     0.1128     0.9723     0.9207     0.0516
 54   0     0.9143     1.0000     0.0857     0.9850     0.9293     0.0557
 55   0     0.8990     1.0000     0.1010     0.9783     0.9248     0.0535
 56   0     0.8932     1.0000     0.1068     0.9807     0.9318     0.0489
 57   0     0.8925     1.0000     0.1075     0.9778     0.9284     0.0494
 58   0     0.9207     1.0000     0.0793     1.0119     0.9606     0.0513
 59   0     0.8902     1.0000     0.1098     0.9788     0.9290     0.0498
 60   0     6.2376     6.0000    -0.2376     3.9544     3.6346     0.3198
 61   0     6.2334     6.0000    -0.2334     3.9997     3.6874     0.3123
 62   0     6.1787     6.0000    -0.1787     3.9854     3.6803     0.3051
 63   0     6.2458     6.0000    -0.2458     3.9912     3.6708     0.3204
 64   0     6.1950     6.0000    -0.1950     3.9797     3.6616     0.3181
 65   0     0.8829     1.0000     0.1171     0.9754     0.9238     0.0516
 66   0     0.9198     1.0000     0.0802     0.9864     0.9302     0.0562
 67   0     0.8808     1.0000     0.1192     0.9765     0.9272     0.0493
 68   0     0.8933     1.0000     0.1067     0.9707     0.9179     0.0528
 69   0     0.8879     1.0000     0.1121     0.9849     0.9361     0.0488
 70   0     0.8891     1.0000     0.1109     0.9776     0.9284     0.0492
 71   0     0.8830     1.0000     0.1170     0.9702     0.9172     0.0530
 72   0     0.8862     1.0000     0.1138     0.9759     0.9264     0.0495
 73   0     0.9016     1.0000     0.0984     0.9837     0.9302     0.0535
 74   0     0.8809     1.0000     0.1191     0.9788     0.9296     0.0492
 75   0     6.1835     6.0000    -0.1835     3.9924     3.6899     0.3025
 76   0     6.1820     6.0000    -0.1820     3.9746     3.6581     0.3165
 77   0     6.2438     6.0000    -0.2438     3.9686     3.6412     0.3274
 78   0     6.2535     6.0000    -0.2535     3.9610     3.6390     0.3220
 79   0     6.2294     6.0000    -0.2294     3.9955     3.6751     0.3204
 80   0     0.8951     1.0000     0.1049     0.9776     0.9258     0.0518
 81   0     0.8851     1.0000     0.1149     0.9801     0.9344     0.0457
 82   0     0.8887     1.0000     0.1113     0.9758     0.9244     0.0514
 83   0     0.9004     1.0000     0.0996     0.9820     0.9321     0.0499
 84   0     0.8853     1.0000     0.1147     0.9753     0.9227     0.0526
 85   0     0.9050     1.0000     0.0950     0.9922     0.9383     0.0539
 86   0     0.8840     1.0000     0.1160     0.9712     0.9202     0.0510
 87   0     0.8882     1.0000     0.1118     0.9710     0.9165     0.0545
 88   0     0.8828     1.0000     0.1172     0.9714     0.9188     0.0526
 89   0     0.8903     1.0000     0.1097     0.9736     0.9191     0.0545
      Bond orders larger than 0.1000000
           Atom A     A.N. of A          Atom B    A.N. of B              Bond order
                0             6               1            6                0.896227
                0             6               4            6                0.912117
                0             6               5            1                0.941642
                0             6               6            1                0.941080
                1             6               2            6                0.905431
                1             6               7            1                0.937421
                1             6               8            1                0.941131
                2             6               3            6                0.915319
                2             6               9            1                0.938321
                2             6              10            1                0.936720
                3             6               4            6                0.926135
                3             6              11            1                0.933049
                3             6              12            1                0.940480
                4             6              13            1                0.933983
                4             6              14            1                0.936544
               15             6              16            6                0.923717
               15             6              19            6                0.935766
               15             6              20            1                0.934771
               15             6              21            1                0.940725
               16             6              17            6                0.918649
               16             6              22            1                0.941886
               16             6              23            1                0.933035
               17             6              18            6                0.911730
               17             6              24            1                0.945499
               17             6              25            1                0.934758
               18             6              19            6                0.907122
               18             6              26            1                0.939422
               18             6              27            1                0.930961
               19             6              28            1                0.940498
               19             6              29            1                0.941741
               30             6              31            6                0.927786
               30             6              34            6                0.890420
               30             6              35            1                0.933343
               30             6              36            1                0.936287
               31             6              32            6                0.909250
               31             6              37            1                0.943121
               31             6              38            1                0.937962
               32             6              33            6                0.939047
               32             6              39            1                0.926918
               32             6              40            1                0.937758
               33             6              34            6                0.917454
               33             6              41            1                0.936500
               33             6              42            1                0.931890
               34             6              43            1                0.931240
               34             6              44            1                0.937924
               45             6              46            6                0.923962
               45             6              49            6                0.926546
               45             6              50            1                0.939149
               45             6              51            1                0.942393
               46             6              47            6                0.951114
               46             6              52            1                0.934811
               46             6              53            1                0.932972
               47             6              48            6                0.900977
               47             6              54            1                0.931777
               47             6              55            1                0.930636
               48             6              49            6                0.913391
               48             6              56            1                0.946381
               48             6              57            1                0.946360
               49             6              58            1                0.942249
               49             6              59            1                0.936421
               60             6              61            6                0.904451
               60             6              64            6                0.906643
               60             6              65            1                0.942324
               60             6              66            1                0.932951
               61             6              62            6                0.930934
               61             6              67            1                0.938379
               61             6              68            1                0.940713
               62             6              63            6                0.910886
               62             6              69            1                0.942014
               62             6              70            1                0.943737
               63             6              64            6                0.916875
               63             6              71            1                0.937779
               63             6              72            1                0.943269
               64             6              73            1                0.943739
               64             6              74            1                0.931619
               75             6              76            6                0.919485
               75             6              79            6                0.926120
               75             6              80            1                0.942931
               75             6              81            1                0.943346
               76             6              77            6                0.902255
               76             6              82            1                0.925946
               76             6              83            1                0.956078
               77             6              78            6                0.906662
               77             6              84            1                0.934595
               77             6              85            1                0.939982
               78             6              79            6                0.913161
               78             6              86            1                0.939925
               78             6              87            1                0.928743
               79             6              88            1                0.932222
               79             6              89            1                0.931491
# -----------------------------------------------------------
$ MP2_Energies
   description: The MP2 energies
   geom. index: 1
   prop. index: 1
        Reference Energy:      -1171.1787387117
        Correlation Energy:       -5.0866599175
        Total MP2 Energy:      -1176.2653986291
# -----------------------------------------------------------
$ 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) :        0.4751886095
        Electronic Contribution:
                  0    
      0       0.461530
      1       0.072844
      2       0.044447
        Nuclear Contribution:
                  0    
      0      -0.457903
      1       0.040167
      2       0.104434
        Total Dipole moment:
                  0    
      0       0.003627
      1       0.113011
      2       0.148881
# -----------------------------------------------------------
$ 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) :        0.4758923894
        Electronic Contribution:
                  0    
      0       0.461396
      1       0.072187
      2       0.045293
        Nuclear Contribution:
                  0    
      0      -0.457903
      1       0.040167
      2       0.104434
        Total Dipole moment:
                  0    
      0       0.003493
      1       0.112354
      2       0.149727
# -----------------------------------------------------------
$ 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) :        0.4435471227
        Electronic Contribution:
                  0    
      0       0.443491
      1       0.053453
      2       0.042121
        Nuclear Contribution:
                  0    
      0      -0.457903
      1       0.040167
      2       0.104434
        Total Dipole moment:
                  0    
      0      -0.014412
      1       0.093620
      2       0.146555
# -------------------------------------------------------------
----------------------- !GEOMETRIES! ------------------------
# -------------------------------------------------------------
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    90 
    Geometry Index:     1 
    Coordinates:
               0 C     17.470000000000   22.080000000000   18.010000000000
               1 C     16.730000000000   22.920000000000   16.850000000000
               2 C     15.590000000000   22.040000000000   16.290000000000
               3 C     15.570000000000   20.690000000000   17.180000000000
               4 C     16.820000000000   20.720000000000   18.110000000000
               5 H     17.360000000000   22.550000000000   18.960000000000
               6 H     18.530000000000   22.140000000000   17.900000000000
               7 H     17.480000000000   23.200000000000   16.150000000000
               8 H     16.280000000000   23.810000000000   17.260000000000
               9 H     15.640000000000   21.860000000000   15.220000000000
              10 H     14.630000000000   22.580000000000   16.340000000000
              11 H     15.580000000000   19.770000000000   16.540000000000
              12 H     14.680000000000   20.700000000000   17.790000000000
              13 H     17.560000000000   19.930000000000   17.740000000000
              14 H     16.610000000000   20.380000000000   19.120000000000
              15 C     19.780000000000   19.220000000000   13.560000000000
              16 C     19.790000000000   20.640000000000   12.900000000000
              17 C     19.370000000000   21.700000000000   13.950000000000
              18 C     19.140000000000   20.960000000000   15.290000000000
              19 C     19.540000000000   19.460000000000   15.040000000000
              20 H     20.760000000000   18.780000000000   13.370000000000
              21 H     18.950000000000   18.620000000000   13.280000000000
              22 H     19.040000000000   20.630000000000   12.110000000000
              23 H     20.770000000000   20.820000000000   12.460000000000
              24 H     18.420000000000   22.140000000000   13.660000000000
              25 H     20.000000000000   22.550000000000   14.000000000000
              26 H     18.150000000000   21.140000000000   15.710000000000
              27 H     19.920000000000   21.240000000000   16.040000000000
              28 H     18.740000000000   18.780000000000   15.410000000000
              29 H     20.440000000000   19.170000000000   15.600000000000
              30 C     17.420000000000   26.130000000000   13.510000000000
              31 C     17.260000000000   27.370000000000   14.400000000000
              32 C     16.340000000000   27.110000000000   15.630000000000
              33 C     15.500000000000   26.030000000000   15.090000000000
              34 C     16.340000000000   25.150000000000   14.080000000000
              35 H     18.410000000000   25.630000000000   13.550000000000
              36 H     17.040000000000   26.200000000000   12.500000000000
              37 H     16.730000000000   28.140000000000   13.900000000000
              38 H     18.170000000000   27.740000000000   14.770000000000
              39 H     15.750000000000   28.070000000000   15.820000000000
              40 H     16.910000000000   26.710000000000   16.450000000000
              41 H     14.670000000000   26.560000000000   14.660000000000
              42 H     15.130000000000   25.350000000000   15.870000000000
              43 H     15.700000000000   24.790000000000   13.220000000000
              44 H     16.850000000000   24.320000000000   14.530000000000
              45 C     20.190000000000   24.490000000000    9.940000000000
              46 C     20.250000000000   23.060000000000    9.470000000000
              47 C     18.910000000000   22.580000000000    9.340000000000
              48 C     17.950000000000   23.770000000000    9.350000000000
              49 C     18.720000000000   24.870000000000   10.130000000000
              50 H     20.680000000000   25.100000000000    9.140000000000
              51 H     20.720000000000   24.760000000000   10.830000000000
              52 H     20.810000000000   22.450000000000   10.200000000000
              53 H     20.870000000000   22.950000000000    8.550000000000
              54 H     18.630000000000   21.890000000000   10.180000000000
              55 H     18.700000000000   22.050000000000    8.370000000000
              56 H     17.040000000000   23.460000000000    9.780000000000
              57 H     17.720000000000   23.970000000000    8.330000000000
              58 H     18.370000000000   24.910000000000   11.130000000000
              59 H     18.500000000000   25.840000000000    9.720000000000
              60 C     19.810000000000   24.720000000000   16.750000000000
              61 C     20.730000000000   25.640000000000   16.010000000000
              62 C     20.680000000000   26.950000000000   16.720000000000
              63 C     19.540000000000   26.930000000000   17.760000000000
              64 C     19.080000000000   25.500000000000   17.910000000000
              65 H     20.330000000000   23.820000000000   17.100000000000
              66 H     19.110000000000   24.260000000000   16.060000000000
              67 H     20.650000000000   25.750000000000   14.950000000000
              68 H     21.720000000000   25.140000000000   16.120000000000
              69 H     20.580000000000   27.790000000000   16.070000000000
              70 H     21.610000000000   27.000000000000   17.230000000000
              71 H     18.670000000000   27.610000000000   17.560000000000
              72 H     19.800000000000   27.350000000000   18.710000000000
              73 H     18.000000000000   25.500000000000   17.680000000000
              74 H     19.270000000000   25.170000000000   18.930000000000
              75 C     20.030000000000   16.840000000000   10.410000000000
              76 C     21.010000000000   17.850000000000    9.980000000000
              77 C     20.170000000000   19.180000000000    9.630000000000
              78 C     18.680000000000   18.750000000000    9.690000000000
              79 C     18.590000000000   17.330000000000   10.160000000000
              80 H     20.240000000000   16.850000000000   11.480000000000
              81 H     20.150000000000   15.910000000000   10.010000000000
              82 H     21.610000000000   17.630000000000    9.070000000000
              83 H     21.600000000000   18.070000000000   10.840000000000
              84 H     20.510000000000   19.610000000000    8.640000000000
              85 H     20.470000000000   19.910000000000   10.350000000000
              86 H     18.240000000000   18.960000000000    8.720000000000
              87 H     17.980000000000   19.430000000000   10.250000000000
              88 H     17.980000000000   16.820000000000    9.370000000000
              89 H     17.970000000000   17.150000000000   11.110000000000
