-------------------------------------------------------------
----------------------- !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:    -1171.1942030212
# -----------------------------------------------------------
$ 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     6.1272     6.0000    -0.1272     3.8950     3.8950    -0.0000
  1   0     6.1502     6.0000    -0.1502     3.8913     3.8913    -0.0000
  2   0     6.2029     6.0000    -0.2029     3.8883     3.8883    -0.0000
  3   0     6.1284     6.0000    -0.1284     3.8557     3.8557    -0.0000
  4   0     6.1934     6.0000    -0.1934     3.9278     3.9278     0.0000
  5   0     0.9239     1.0000     0.0761     0.9866     0.9866    -0.0000
  6   0     0.9156     1.0000     0.0844     0.9839     0.9839    -0.0000
  7   0     0.9297     1.0000     0.0703     0.9823     0.9823    -0.0000
  8   0     0.9101     1.0000     0.0899     0.9780     0.9780    -0.0000
  9   0     0.9193     1.0000     0.0807     0.9705     0.9705     0.0000
 10   0     0.9095     1.0000     0.0905     0.9708     0.9708     0.0000
 11   0     0.8967     1.0000     0.1033     0.9697     0.9697    -0.0000
 12   0     0.9309     1.0000     0.0691     0.9758     0.9758    -0.0000
 13   0     0.9367     1.0000     0.0633     0.9866     0.9866     0.0000
 14   0     0.9145     1.0000     0.0855     0.9721     0.9721     0.0000
 15   0     6.1791     6.0000    -0.1791     3.9015     3.9015    -0.0000
 16   0     6.1795     6.0000    -0.1795     3.8718     3.8718    -0.0000
 17   0     6.1911     6.0000    -0.1911     3.8922     3.8922     0.0000
 18   0     6.1572     6.0000    -0.1572     3.9027     3.9027    -0.0000
 19   0     6.1180     6.0000    -0.1180     3.8889     3.8889     0.0000
 20   0     0.9143     1.0000     0.0857     0.9687     0.9687     0.0000
 21   0     0.9135     1.0000     0.0865     0.9711     0.9711    -0.0000
 22   0     0.9126     1.0000     0.0874     0.9717     0.9717     0.0000
 23   0     0.9083     1.0000     0.0917     0.9693     0.9693     0.0000
 24   0     0.9159     1.0000     0.0841     0.9717     0.9717     0.0000
 25   0     0.9195     1.0000     0.0805     0.9739     0.9739     0.0000
 26   0     0.9193     1.0000     0.0807     0.9806     0.9806     0.0000
 27   0     0.9178     1.0000     0.0822     0.9834     0.9834     0.0000
 28   0     0.9088     1.0000     0.0912     0.9789     0.9789     0.0000
 29   0     0.9459     1.0000     0.0541     0.9910     0.9910     0.0000
 30   0     6.1163     6.0000    -0.1163     3.8621     3.8621    -0.0000
 31   0     6.1857     6.0000    -0.1857     3.8817     3.8817     0.0000
 32   0     6.1310     6.0000    -0.1310     3.8863     3.8863    -0.0000
 33   0     6.1925     6.0000    -0.1925     3.9047     3.9047    -0.0000
 34   0     6.1690     6.0000    -0.1690     3.8945     3.8945    -0.0000
 35   0     0.9548     1.0000     0.0452     1.0005     1.0005    -0.0000
 36   0     0.9145     1.0000     0.0855     0.9766     0.9766    -0.0000
 37   0     0.9119     1.0000     0.0881     0.9742     0.9742     0.0000
 38   0     0.9227     1.0000     0.0773     0.9751     0.9751    -0.0000
 39   0     0.9116     1.0000     0.0884     0.9752     0.9752    -0.0000
 40   0     0.9253     1.0000     0.0747     0.9759     0.9759    -0.0000
 41   0     0.9222     1.0000     0.0778     0.9765     0.9765     0.0000
 42   0     0.9071     1.0000     0.0929     0.9733     0.9733     0.0000
 43   0     0.9153     1.0000     0.0847     0.9729     0.9729     0.0000
 44   0     0.9212     1.0000     0.0788     0.9758     0.9758     0.0000
 45   0     6.1607     6.0000    -0.1607     3.9206     3.9206    -0.0000
 46   0     6.1233     6.0000    -0.1233     3.9228     3.9228    -0.0000
 47   0     6.1428     6.0000    -0.1428     3.8772     3.8772     0.0000
 48   0     6.1623     6.0000    -0.1623     3.8909     3.8909    -0.0000
 49   0     6.1847     6.0000    -0.1847     3.9246     3.9246    -0.0000
 50   0     0.9169     1.0000     0.0831     0.9750     0.9750    -0.0000
 51   0     0.9246     1.0000     0.0754     0.9776     0.9776    -0.0000
 52   0     0.9313     1.0000     0.0687     0.9787     0.9787     0.0000
 53   0     0.9244     1.0000     0.0756     0.9790     0.9790    -0.0000
 54   0     0.9092     1.0000     0.0908     0.9761     0.9761     0.0000
 55   0     0.9377     1.0000     0.0623     0.9838     0.9838     0.0000
 56   0     0.9266     1.0000     0.0734     0.9767     0.9767    -0.0000
 57   0     0.9240     1.0000     0.0760     0.9746     0.9746    -0.0000
 58   0     0.9156     1.0000     0.0844     0.9736     0.9736    -0.0000
 59   0     0.9154     1.0000     0.0846     0.9731     0.9731    -0.0000
 60   0     6.1320     6.0000    -0.1320     3.8994     3.8994     0.0000
 61   0     6.1291     6.0000    -0.1291     3.9024     3.9024    -0.0000
 62   0     6.1796     6.0000    -0.1796     3.8956     3.8956    -0.0000
 63   0     6.1690     6.0000    -0.1690     3.8567     3.8567    -0.0000
 64   0     6.1799     6.0000    -0.1799     3.9147     3.9147     0.0000
 65   0     0.9285     1.0000     0.0715     0.9819     0.9819     0.0000
 66   0     0.9109     1.0000     0.0891     0.9712     0.9712    -0.0000
 67   0     0.9214     1.0000     0.0786     0.9824     0.9824    -0.0000
 68   0     0.9250     1.0000     0.0750     0.9804     0.9804     0.0000
 69   0     0.9190     1.0000     0.0810     0.9737     0.9737    -0.0000
 70   0     0.9211     1.0000     0.0789     0.9795     0.9795    -0.0000
 71   0     0.9243     1.0000     0.0757     0.9729     0.9729    -0.0000
 72   0     0.9277     1.0000     0.0723     0.9733     0.9733    -0.0000
 73   0     0.9256     1.0000     0.0744     0.9754     0.9754     0.0000
 74   0     0.9070     1.0000     0.0930     0.9731     0.9731     0.0000
 75   0     6.1566     6.0000    -0.1566     3.9004     3.9004    -0.0000
 76   0     6.1959     6.0000    -0.1959     3.9003     3.9003    -0.0000
 77   0     6.1399     6.0000    -0.1399     3.8919     3.8919     0.0000
 78   0     6.2122     6.0000    -0.2122     3.9114     3.9114     0.0000
 79   0     6.1037     6.0000    -0.1037     3.8199     3.8199     0.0000
 80   0     0.9110     1.0000     0.0890     0.9761     0.9761    -0.0000
 81   0     0.9256     1.0000     0.0744     0.9803     0.9803    -0.0000
 82   0     0.9171     1.0000     0.0829     0.9717     0.9717     0.0000
 83   0     0.9080     1.0000     0.0920     0.9734     0.9734    -0.0000
 84   0     0.9147     1.0000     0.0853     0.9729     0.9729    -0.0000
 85   0     0.9184     1.0000     0.0816     0.9789     0.9789     0.0000
 86   0     0.9158     1.0000     0.0842     0.9682     0.9682     0.0000
 87   0     0.9091     1.0000     0.0909     0.9683     0.9683     0.0000
 88   0     0.9656     1.0000     0.0344     1.0068     1.0068     0.0000
 89   0     0.9162     1.0000     0.0838     0.9781     0.9781     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                0.960736
                0             6               4            6                0.986155
                0             6               5            1                0.997809
                0             6               6            1                0.997930
                1             6               2            6                0.977518
                1             6               7            1                0.994493
                1             6               8            1                0.987732
                2             6               3            6                0.950179
                2             6               9            1                1.004934
                2             6              10            1                0.987169
                3             6               4            6                0.963251
                3             6              11            1                0.989038
                3             6              12            1                0.988981
                4             6              13            1                1.000109
                4             6              14            1                0.995903
               15             6              16            6                0.967337
               15             6              19            6                0.968794
               15             6              20            1                0.999762
               15             6              21            1                0.985270
               16             6              17            6                0.964739
               16             6              22            1                0.993260
               16             6              23            1                0.991778
               17             6              18            6                0.963471
               17             6              24            1                0.990826
               17             6              25            1                0.997219
               18             6              19            6                0.973672
               18             6              26            1                1.000764
               18             6              27            1                0.996183
               19             6              28            1                0.985842
               19             6              29            1                0.994601
               30             6              31            6                0.955876
               30             6              34            6                0.965252
               30             6              35            1                1.000809
               30             6              36            1                0.987332
               31             6              32            6                0.964922
               31             6              37            1                0.986927
               31             6              38            1                0.995537
               32             6              33            6                0.982487
               32             6              39            1                0.984776
               32             6              40            1                0.994748
               33             6              34            6                0.971111
               33             6              41            1                0.991663
               33             6              42            1                0.991151
               34             6              43            1                0.992988
               34             6              44            1                0.993271
               45             6              46            6                0.985678
               45             6              49            6                0.977285
               45             6              50            1                0.992072
               45             6              51            1                0.995545
               46             6              47            6                0.980452
               46             6              52            1                0.985701
               46             6              53            1                0.990150
               47             6              48            6                0.957602
               47             6              54            1                0.979029
               47             6              55            1                0.995759
               48             6              49            6                0.989616
               48             6              56            1                0.983661
               48             6              57            1                0.986587
               49             6              58            1                0.986877
               49             6              59            1                0.993007
               60             6              61            6                0.976125
               60             6              64            6                0.989806
               60             6              65            1                0.987275
               60             6              66            1                0.981943
               61             6              62            6                0.969566
               61             6              67            1                0.991269
               61             6              68            1                0.995938
               62             6              63            6                0.954004
               62             6              69            1                0.996116
               62             6              70            1                0.996777
               63             6              64            6                0.965940
               63             6              71            1                0.996151
               63             6              72            1                0.998090
               64             6              73            1                0.987549
               64             6              74            1                0.987292
               75             6              76            6                0.977274
               75             6              79            6                0.967447
               75             6              80            1                0.981978
               75             6              81            1                0.996183
               76             6              77            6                0.964901
               76             6              82            1                0.997217
               76             6              83            1                0.989260
               77             6              78            6                0.978349
               77             6              84            1                0.995264
               77             6              85            1                0.993783
               78             6              79            6                0.955757
               78             6              86            1                0.990783
               78             6              87            1                0.995165
               79             6              88            1                0.992739
               79             6              89            1                0.988696
# -----------------------------------------------------------
$ 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     6.1346     6.0000    -0.1346     4.0020     3.6780     0.3240
  1   0     6.1573     6.0000    -0.1573     3.9999     3.6767     0.3232
  2   0     6.2112     6.0000    -0.2112     4.0029     3.6759     0.3270
  3   0     6.1379     6.0000    -0.1379     3.9699     3.6459     0.3240
  4   0     6.2016     6.0000    -0.2016     4.0391     3.7104     0.3287
  5   0     0.9202     1.0000     0.0798     0.9963     0.9396     0.0567
  6   0     0.9117     1.0000     0.0883     0.9931     0.9421     0.0510
  7   0     0.9259     1.0000     0.0741     0.9923     0.9371     0.0552
  8   0     0.9065     1.0000     0.0935     0.9875     0.9376     0.0499
  9   0     0.9152     1.0000     0.0848     0.9800     0.9261     0.0539
 10   0     0.9054     1.0000     0.0946     0.9800     0.9273     0.0527
 11   0     0.8921     1.0000     0.1079     0.9778     0.9301     0.0477
 12   0     0.9264     1.0000     0.0736     0.9855     0.9341     0.0514
 13   0     0.9325     1.0000     0.0675     0.9964     0.9409     0.0555
 14   0     0.9102     1.0000     0.0898     0.9811     0.9287     0.0524
 15   0     6.1877     6.0000    -0.1877     4.0136     3.6903     0.3233
 16   0     6.1876     6.0000    -0.1876     3.9836     3.6597     0.3239
 17   0     6.1982     6.0000    -0.1982     4.0011     3.6791     0.3220
 18   0     6.1648     6.0000    -0.1648     4.0120     3.6934     0.3186
 19   0     6.1251     6.0000    -0.1251     3.9938     3.6752     0.3186
 20   0     0.9103     1.0000     0.0897     0.9781     0.9258     0.0523
 21   0     0.9093     1.0000     0.0907     0.9803     0.9281     0.0522
 22   0     0.9086     1.0000     0.0914     0.9810     0.9283     0.0527
 23   0     0.9045     1.0000     0.0955     0.9785     0.9252     0.0533
 24   0     0.9121     1.0000     0.0879     0.9810     0.9257     0.0553
 25   0     0.9159     1.0000     0.0841     0.9836     0.9311     0.0525
 26   0     0.9154     1.0000     0.0846     0.9901     0.9408     0.0493
 27   0     0.9140     1.0000     0.0860     0.9928     0.9415     0.0513
 28   0     0.9047     1.0000     0.0953     0.9876     0.9381     0.0495
 29   0     0.9422     1.0000     0.0578     1.0019     0.9467     0.0552
 30   0     6.1230     6.0000    -0.1230     3.9680     3.6484     0.3196
 31   0     6.1942     6.0000    -0.1942     3.9946     3.6659     0.3287
 32   0     6.1388     6.0000    -0.1388     3.9924     3.6755     0.3169
 33   0     6.2001     6.0000    -0.2001     4.0153     3.6900     0.3253
 34   0     6.1768     6.0000    -0.1768     4.0028     3.6861     0.3167
 35   0     0.9510     1.0000     0.0490     1.0114     0.9560     0.0554
 36   0     0.9106     1.0000     0.0894     0.9861     0.9330     0.0531
 37   0     0.9081     1.0000     0.0919     0.9834     0.9315     0.0519
 38   0     0.9187     1.0000     0.0813     0.9845     0.9291     0.0554
 39   0     0.9077     1.0000     0.0923     0.9843     0.9319     0.0524
 40   0     0.9214     1.0000     0.0786     0.9854     0.9323     0.0531
 41   0     0.9185     1.0000     0.0815     0.9864     0.9309     0.0555
 42   0     0.9033     1.0000     0.0967     0.9823     0.9319     0.0504
 43   0     0.9115     1.0000     0.0885     0.9822     0.9304     0.0518
 44   0     0.9174     1.0000     0.0826     0.9853     0.9335     0.0518
 45   0     6.1683     6.0000    -0.1683     4.0255     3.7149     0.3106
 46   0     6.1322     6.0000    -0.1322     4.0289     3.7148     0.3141
 47   0     6.1504     6.0000    -0.1504     3.9859     3.6676     0.3183
 48   0     6.1701     6.0000    -0.1701     3.9988     3.6814     0.3174
 49   0     6.1929     6.0000    -0.1929     4.0344     3.7103     0.3241
 50   0     0.9131     1.0000     0.0869     0.9843     0.9339     0.0504
 51   0     0.9207     1.0000     0.0793     0.9871     0.9366     0.0505
 52   0     0.9274     1.0000     0.0726     0.9885     0.9362     0.0523
 53   0     0.9203     1.0000     0.0797     0.9884     0.9361     0.0523
 54   0     0.9049     1.0000     0.0951     0.9848     0.9340     0.0508
 55   0     0.9335     1.0000     0.0665     0.9938     0.9401     0.0537
 56   0     0.9225     1.0000     0.0775     0.9863     0.9348     0.0515
 57   0     0.9199     1.0000     0.0801     0.9840     0.9293     0.0547
 58   0     0.9117     1.0000     0.0883     0.9830     0.9273     0.0557
 59   0     0.9115     1.0000     0.0885     0.9823     0.9283     0.0540
 60   0     6.1402     6.0000    -0.1402     4.0063     3.6890     0.3173
 61   0     6.1364     6.0000    -0.1364     4.0070     3.6988     0.3082
 62   0     6.1871     6.0000    -0.1871     4.0036     3.6885     0.3151
 63   0     6.1770     6.0000    -0.1770     3.9660     3.6484     0.3176
 64   0     6.1875     6.0000    -0.1875     4.0228     3.7019     0.3209
 65   0     0.9244     1.0000     0.0756     0.9914     0.9380     0.0534
 66   0     0.9070     1.0000     0.0930     0.9804     0.9269     0.0535
 67   0     0.9174     1.0000     0.0826     0.9917     0.9417     0.0500
 68   0     0.9214     1.0000     0.0786     0.9905     0.9393     0.0512
 69   0     0.9152     1.0000     0.0848     0.9832     0.9302     0.0530
 70   0     0.9173     1.0000     0.0827     0.9888     0.9380     0.0508
 71   0     0.9205     1.0000     0.0795     0.9826     0.9302     0.0524
 72   0     0.9239     1.0000     0.0761     0.9831     0.9295     0.0536
 73   0     0.9217     1.0000     0.0783     0.9850     0.9290     0.0560
 74   0     0.9032     1.0000     0.0968     0.9822     0.9320     0.0502
 75   0     6.1645     6.0000    -0.1645     4.0096     3.6836     0.3260
 76   0     6.2034     6.0000    -0.2034     4.0115     3.6875     0.3240
 77   0     6.1467     6.0000    -0.1467     3.9965     3.6906     0.3059
 78   0     6.2209     6.0000    -0.2209     4.0255     3.6948     0.3307
 79   0     6.1105     6.0000    -0.1105     3.9268     3.6010     0.3258
 80   0     0.9073     1.0000     0.0927     0.9853     0.9334     0.0519
 81   0     0.9218     1.0000     0.0782     0.9901     0.9378     0.0523
 82   0     0.9133     1.0000     0.0867     0.9811     0.9277     0.0534
 83   0     0.9043     1.0000     0.0957     0.9826     0.9294     0.0532
 84   0     0.9110     1.0000     0.0890     0.9822     0.9317     0.0505
 85   0     0.9147     1.0000     0.0853     0.9884     0.9379     0.0505
 86   0     0.9121     1.0000     0.0879     0.9776     0.9194     0.0582
 87   0     0.9053     1.0000     0.0947     0.9775     0.9225     0.0550
 88   0     0.9622     1.0000     0.0378     1.0183     0.9596     0.0587
 89   0     0.9121     1.0000     0.0879     0.9874     0.9329     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                0.896066
                0             6               4            6                0.923590
                0             6               5            1                0.951821
                0             6               6            1                0.957204
                1             6               2            6                0.914774
                1             6               7            1                0.950332
                1             6               8            1                0.948659
                2             6               3            6                0.888769
                2             6               9            1                0.961602
                2             6              10            1                0.945152
                3             6               4            6                0.898471
                3             6              11            1                0.950280
                3             6              12            1                0.947944
                4             6              13            1                0.955540
                4             6              14            1                0.953598
               15             6              16            6                0.905424
               15             6              19            6                0.906786
               15             6              20            1                0.957552
               15             6              21            1                0.943702
               16             6              17            6                0.902564
               16             6              22            1                0.951036
               16             6              23            1                0.948921
               17             6              18            6                0.902035
               17             6              24            1                0.946349
               17             6              25            1                0.955559
               18             6              19            6                0.908487
               18             6              26            1                0.961945
               18             6              27            1                0.955488
               19             6              28            1                0.946557
               19             6              29            1                0.951308
               30             6              31            6                0.890436
               30             6              34            6                0.906582
               30             6              35            1                0.957382
               30             6              36            1                0.944846
               31             6              32            6                0.904224
               31             6              37            1                0.945706
               31             6              38            1                0.950755
               32             6              33            6                0.919457
               32             6              39            1                0.943128
               32             6              40            1                0.952336
               33             6              34            6                0.907106
               33             6              41            1                0.947316
               33             6              42            1                0.951163
               34             6              43            1                0.951937
               34             6              44            1                0.952236
               45             6              46            6                0.925415
               45             6              49            6                0.915126
               45             6              50            1                0.952225
               45             6              51            1                0.955698
               46             6              47            6                0.918688
               46             6              52            1                0.944776
               46             6              53            1                0.948774
               47             6              48            6                0.896741
               47             6              54            1                0.938714
               47             6              55            1                0.953209
               48             6              49            6                0.929256
               48             6              56            1                0.943427
               48             6              57            1                0.942769
               49             6              58            1                0.942136
               49             6              59            1                0.949392
               60             6              61            6                0.916833
               60             6              64            6                0.927554
               60             6              65            1                0.945023
               60             6              66            1                0.939155
               61             6              62            6                0.908570
               61             6              67            1                0.952027
               61             6              68            1                0.955973
               62             6              63            6                0.894281
               62             6              69            1                0.953943
               62             6              70            1                0.956565
               63             6              64            6                0.903841
               63             6              71            1                0.954600
               63             6              72            1                0.955448
               64             6              73            1                0.942637
               64             6              74            1                0.947576
               75             6              76            6                0.911504
               75             6              79            6                0.902523
               75             6              80            1                0.940904
               75             6              81            1                0.954797
               76             6              77            6                0.906549
               76             6              82            1                0.954416
               76             6              83            1                0.946767
               77             6              78            6                0.918758
               77             6              84            1                0.955239
               77             6              85            1                0.954181
               78             6              79            6                0.894234
               78             6              86            1                0.943588
               78             6              87            1                0.950896
               79             6              88            1                0.946683
               79             6              89            1                0.944791
# -----------------------------------------------------------
$ 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     6.1835     6.0000    -0.1835     3.9788     3.6594     0.3194
  1   0     6.2105     6.0000    -0.2105     3.9848     3.6659     0.3189
  2   0     6.2508     6.0000    -0.2508     3.9834     3.6613     0.3221
  3   0     6.1961     6.0000    -0.1961     3.9597     3.6400     0.3197
  4   0     6.2565     6.0000    -0.2565     4.0131     3.6890     0.3241
  5   0     0.8934     1.0000     0.1066     0.9861     0.9306     0.0555
  6   0     0.8885     1.0000     0.1115     0.9900     0.9402     0.0498
  7   0     0.8969     1.0000     0.1031     0.9821     0.9282     0.0539
  8   0     0.8868     1.0000     0.1132     0.9832     0.9343     0.0489
  9   0     0.8903     1.0000     0.1097     0.9733     0.9205     0.0528
 10   0     0.8803     1.0000     0.1197     0.9729     0.9214     0.0515
 11   0     0.8672     1.0000     0.1328     0.9689     0.9224     0.0465
 12   0     0.9077     1.0000     0.0923     0.9820     0.9318     0.0502
 13   0     0.8969     1.0000     0.1031     0.9880     0.9340     0.0540
 14   0     0.8869     1.0000     0.1131     0.9748     0.9236     0.0512
 15   0     6.2447     6.0000    -0.2447     4.0017     3.6826     0.3191
 16   0     6.2341     6.0000    -0.2341     3.9685     3.6489     0.3196
 17   0     6.2384     6.0000    -0.2384     3.9838     3.6662     0.3176
 18   0     6.2249     6.0000    -0.2249     3.9917     3.6767     0.3150
 19   0     6.1818     6.0000    -0.1818     3.9776     3.6630     0.3146
 20   0     0.8791     1.0000     0.1209     0.9691     0.9183     0.0508
 21   0     0.8872     1.0000     0.1128     0.9737     0.9225     0.0512
 22   0     0.8856     1.0000     0.1144     0.9720     0.9203     0.0517
 23   0     0.8805     1.0000     0.1195     0.9726     0.9204     0.0522
 24   0     0.8880     1.0000     0.1120     0.9729     0.9187     0.0542
 25   0     0.8909     1.0000     0.1091     0.9752     0.9237     0.0515
 26   0     0.8889     1.0000     0.1111     0.9777     0.9295     0.0482
 27   0     0.8821     1.0000     0.1179     0.9838     0.9339     0.0499
 28   0     0.8828     1.0000     0.1172     0.9798     0.9313     0.0485
 29   0     0.9103     1.0000     0.0897     0.9964     0.9425     0.0539
 30   0     6.1803     6.0000    -0.1803     3.9620     3.6467     0.3153
 31   0     6.2471     6.0000    -0.2471     3.9845     3.6600     0.3245
 32   0     6.1850     6.0000    -0.1850     3.9760     3.6636     0.3124
 33   0     6.2429     6.0000    -0.2429     3.9899     3.6687     0.3212
 34   0     6.2249     6.0000    -0.2249     3.9889     3.6766     0.3123
 35   0     0.9220     1.0000     0.0780     1.0003     0.9462     0.0541
 36   0     0.8879     1.0000     0.1121     0.9790     0.9270     0.0520
 37   0     0.8854     1.0000     0.1146     0.9772     0.9263     0.0509
 38   0     0.8921     1.0000     0.1079     0.9765     0.9223     0.0542
 39   0     0.8863     1.0000     0.1137     0.9787     0.9273     0.0514
 40   0     0.8965     1.0000     0.1035     0.9790     0.9269     0.0521
 41   0     0.8937     1.0000     0.1063     0.9772     0.9228     0.0544
 42   0     0.8808     1.0000     0.1192     0.9765     0.9272     0.0493
 43   0     0.8871     1.0000     0.1129     0.9739     0.9231     0.0508
 44   0     0.8899     1.0000     0.1101     0.9760     0.9253     0.0507
 45   0     6.2245     6.0000    -0.2245     4.0099     3.7032     0.3067
 46   0     6.1799     6.0000    -0.1799     4.0053     3.6954     0.3099
 47   0     6.1985     6.0000    -0.1985     3.9742     3.6604     0.3138
 48   0     6.2221     6.0000    -0.2221     3.9865     3.6734     0.3131
 49   0     6.2330     6.0000    -0.2330     4.0164     3.6970     0.3194
 50   0     0.8882     1.0000     0.1118     0.9764     0.9270     0.0494
 51   0     0.8938     1.0000     0.1062     0.9772     0.9278     0.0494
 52   0     0.9041     1.0000     0.0959     0.9825     0.9311     0.0514
 53   0     0.8959     1.0000     0.1041     0.9814     0.9301     0.0513
 54   0     0.8852     1.0000     0.1148     0.9806     0.9308     0.0498
 55   0     0.9082     1.0000     0.0918     0.9853     0.9327     0.0526
 56   0     0.8978     1.0000     0.1022     0.9786     0.9282     0.0504
 57   0     0.8908     1.0000     0.1092     0.9763     0.9230     0.0533
 58   0     0.8886     1.0000     0.1114     0.9755     0.9209     0.0546
 59   0     0.8886     1.0000     0.1114     0.9751     0.9220     0.0531
 60   0     6.1932     6.0000    -0.1932     4.0014     3.6884     0.3130
 61   0     6.1960     6.0000    -0.1960     3.9990     3.6946     0.3044
 62   0     6.2282     6.0000    -0.2282     3.9831     3.6722     0.3109
 63   0     6.2279     6.0000    -0.2279     3.9500     3.6366     0.3134
 64   0     6.2282     6.0000    -0.2282     4.0006     3.6841     0.3165
 65   0     0.8975     1.0000     0.1025     0.9822     0.9300     0.0522
 66   0     0.8864     1.0000     0.1136     0.9744     0.9217     0.0527
 67   0     0.8917     1.0000     0.1083     0.9818     0.9329     0.0489
 68   0     0.8962     1.0000     0.1038     0.9845     0.9345     0.0500
 69   0     0.8922     1.0000     0.1078     0.9756     0.9235     0.0521
 70   0     0.8920     1.0000     0.1080     0.9802     0.9304     0.0498
 71   0     0.8942     1.0000     0.1058     0.9738     0.9225     0.0513
 72   0     0.8973     1.0000     0.1027     0.9755     0.9230     0.0525
 73   0     0.8969     1.0000     0.1031     0.9769     0.9219     0.0550
 74   0     0.8822     1.0000     0.1178     0.9771     0.9278     0.0493
 75   0     6.2177     6.0000    -0.2177     3.9973     3.6753     0.3220
 76   0     6.2432     6.0000    -0.2432     3.9983     3.6786     0.3197
 77   0     6.2063     6.0000    -0.2063     4.0019     3.6998     0.3021
 78   0     6.2545     6.0000    -0.2545     4.0094     3.6839     0.3255
 79   0     6.1677     6.0000    -0.1677     3.9330     3.6118     0.3212
 80   0     0.8856     1.0000     0.1144     0.9776     0.9266     0.0510
 81   0     0.8941     1.0000     0.1059     0.9818     0.9307     0.0511
 82   0     0.8897     1.0000     0.1103     0.9732     0.9208     0.0524
 83   0     0.8819     1.0000     0.1181     0.9739     0.9217     0.0522
 84   0     0.8864     1.0000     0.1136     0.9727     0.9232     0.0495
 85   0     0.8886     1.0000     0.1114     0.9771     0.9277     0.0494
 86   0     0.8880     1.0000     0.1120     0.9692     0.9121     0.0571
 87   0     0.8838     1.0000     0.1162     0.9696     0.9155     0.0541
 88   0     0.9301     1.0000     0.0699     1.0091     0.9518     0.0573
 89   0     0.8899     1.0000     0.1101     0.9794     0.9260     0.0534
      Bond orders larger than 0.1000000
           Atom A     A.N. of A          Atom B    A.N. of B              Bond order
                0             6               1            6                0.907165
                0             6               4            6                0.927429
                0             6               5            1                0.931977
                0             6               6            1                0.943387
                1             6               2            6                0.921078
                1             6               7            1                0.935910
                1             6               8            1                0.935480
                2             6               3            6                0.899361
                2             6               9            1                0.945152
                2             6              10            1                0.930706
                3             6               4            6                0.903119
                3             6              11            1                0.941292
                3             6              12            1                0.930571
                4             6              13            1                0.939192
                4             6              14            1                0.937504
               15             6              16            6                0.915659
               15             6              19            6                0.914209
               15             6              20            1                0.945913
               15             6              21            1                0.929933
               16             6              17            6                0.910709
               16             6              22            1                0.935150
               16             6              23            1                0.936347
               17             6              18            6                0.914298
               17             6              24            1                0.931207
               17             6              25            1                0.942072
               18             6              19            6                0.911125
               18             6              26            1                0.946973
               18             6              27            1                0.942152
               19             6              28            1                0.934845
               19             6              29            1                0.939573
               30             6              31            6                0.901160
               30             6              34            6                0.921168
               30             6              35            1                0.940100
               30             6              36            1                0.933244
               31             6              32            6                0.913178
               31             6              37            1                0.936502
               31             6              38            1                0.935667
               32             6              33            6                0.926620
               32             6              39            1                0.928221
               32             6              40            1                0.941990
               33             6              34            6                0.912172
               33             6              41            1                0.930165
               33             6              42            1                0.941046
               34             6              43            1                0.937871
               34             6              44            1                0.938261
               45             6              46            6                0.931164
               45             6              49            6                0.923987
               45             6              50            1                0.940831
               45             6              51            1                0.940724
               46             6              47            6                0.931272
               46             6              52            1                0.929617
               46             6              53            1                0.936636
               47             6              48            6                0.903597
               47             6              54            1                0.929107
               47             6              55            1                0.937246
               48             6              49            6                0.943212
               48             6              56            1                0.931080
               48             6              57            1                0.926100
               49             6              58            1                0.925345
               49             6              59            1                0.935096
               60             6              61            6                0.931665
               60             6              64            6                0.938440
               60             6              65            1                0.931342
               60             6              66            1                0.926065
               61             6              62            6                0.917740
               61             6              67            1                0.938926
               61             6              68            1                0.942482
               62             6              63            6                0.904059
               62             6              69            1                0.937685
               62             6              70            1                0.944263
               63             6              64            6                0.911065
               63             6              71            1                0.941102
               63             6              72            1                0.942283
               64             6              73            1                0.927114
               64             6              74            1                0.936542
               75             6              76            6                0.917776
               75             6              79            6                0.914368
               75             6              80            1                0.928671
               75             6              81            1                0.943058
               76             6              77            6                0.924096
               76             6              82            1                0.940303
               76             6              83            1                0.931420
               77             6              78            6                0.933664
               77             6              84            1                0.941610
               77             6              85            1                0.938659
               78             6              79            6                0.914363
               78             6              86            1                0.924308
               78             6              87            1                0.932343
               79             6              88            1                0.929284
               79             6              89            1                0.930362
# -----------------------------------------------------------
$ MP2_Energies
   description: The MP2 energies
   geom. index: 1
   prop. index: 1
        Reference Energy:      -1171.1942030212
        Correlation Energy:       -5.0672825283
        Total MP2 Energy:      -1176.2614855495
# -----------------------------------------------------------
$ 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) :        0.2179565966
        Electronic Contribution:
                  0    
      0       0.357885
      1       0.115906
      2       0.426480
        Nuclear Contribution:
                  0    
      0      -0.297235
      1      -0.160668
      2      -0.385603
        Total Dipole moment:
                  0    
      0       0.060649
      1      -0.044762
      2       0.040877
# -----------------------------------------------------------
$ 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) :        0.2159042420
        Electronic Contribution:
                  0    
      0       0.357052
      1       0.114819
      2       0.424782
        Nuclear Contribution:
                  0    
      0      -0.297235
      1      -0.160668
      2      -0.385603
        Total Dipole moment:
                  0    
      0       0.059816
      1      -0.045848
      2       0.039179
# -----------------------------------------------------------
$ 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) :        0.1862755767
        Electronic Contribution:
                  0    
      0       0.334869
      1       0.097833
      2       0.388083
        Nuclear Contribution:
                  0    
      0      -0.297235
      1      -0.160668
      2      -0.385603
        Total Dipole moment:
                  0    
      0       0.037634
      1      -0.062835
      2       0.002481
# -------------------------------------------------------------
----------------------- !GEOMETRIES! ------------------------
# -------------------------------------------------------------
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    90 
    Geometry Index:     1 
    Coordinates:
               0 C     23.100000000000   20.000000000000   18.190000000000
               1 C     23.610000000000   20.250000000000   16.710000000000
               2 C     23.270000000000   21.700000000000   16.370000000000
               3 C     23.120000000000   22.450000000000   17.690000000000
               4 C     22.950000000000   21.370000000000   18.810000000000
               5 H     23.870000000000   19.470000000000   18.850000000000
               6 H     22.220000000000   19.400000000000   18.280000000000
               7 H     22.990000000000   19.600000000000   16.050000000000
               8 H     24.610000000000   20.080000000000   16.440000000000
               9 H     22.310000000000   21.670000000000   15.800000000000
              10 H     23.990000000000   22.210000000000   15.690000000000
              11 H     22.320000000000   23.130000000000   17.620000000000
              12 H     24.060000000000   22.940000000000   17.860000000000
              13 H     21.950000000000   21.490000000000   19.300000000000
              14 H     23.680000000000   21.530000000000   19.620000000000
              15 C     19.640000000000   23.170000000000   19.220000000000
              16 C     19.170000000000   22.370000000000   20.450000000000
              17 C     18.320000000000   21.210000000000   19.940000000000
              18 C     18.350000000000   21.290000000000   18.410000000000
              19 C     19.360000000000   22.410000000000   17.940000000000
              20 H     20.710000000000   23.350000000000   19.260000000000
              21 H     19.170000000000   24.170000000000   19.170000000000
              22 H     18.530000000000   22.950000000000   21.140000000000
              23 H     20.000000000000   22.050000000000   21.130000000000
              24 H     17.260000000000   21.210000000000   20.390000000000
              25 H     18.760000000000   20.310000000000   20.360000000000
              26 H     17.410000000000   21.550000000000   18.070000000000
              27 H     18.450000000000   20.320000000000   17.960000000000
              28 H     18.960000000000   23.070000000000   17.190000000000
              29 H     20.300000000000   21.920000000000   17.620000000000
              30 C     20.480000000000   17.380000000000   16.680000000000
              31 C     18.950000000000   17.280000000000   17.150000000000
              32 C     18.710000000000   15.870000000000   17.560000000000
              33 C     19.940000000000   15.060000000000   17.100000000000
              34 C     20.970000000000   16.020000000000   16.410000000000
              35 H     21.080000000000   17.820000000000   17.500000000000
              36 H     20.670000000000   17.970000000000   15.760000000000
              37 H     18.200000000000   17.580000000000   16.400000000000
              38 H     18.760000000000   17.870000000000   18.100000000000
              39 H     17.730000000000   15.650000000000   17.090000000000
              40 H     18.730000000000   15.800000000000   18.670000000000
              41 H     19.670000000000   14.290000000000   16.310000000000
              42 H     20.310000000000   14.500000000000   17.940000000000
              43 H     21.120000000000   15.820000000000   15.340000000000
              44 H     21.960000000000   15.860000000000   16.810000000000
              45 C     28.010000000000   16.180000000000   18.190000000000
              46 C     27.240000000000   16.740000000000   19.320000000000
              47 C     26.290000000000   17.770000000000   18.740000000000
              48 C     26.920000000000   18.280000000000   17.480000000000
              49 C     27.760000000000   17.130000000000   17.020000000000
              50 H     27.750000000000   15.150000000000   18.000000000000
              51 H     29.040000000000   16.170000000000   18.450000000000
              52 H     27.850000000000   17.290000000000   20.050000000000
              53 H     26.750000000000   15.840000000000   19.710000000000
              54 H     26.060000000000   18.620000000000   19.400000000000
              55 H     25.480000000000   17.150000000000   18.340000000000
              56 H     27.460000000000   19.190000000000   17.710000000000
              57 H     26.120000000000   18.550000000000   16.720000000000
              58 H     28.770000000000   17.470000000000   16.570000000000
              59 H     27.240000000000   16.530000000000   16.220000000000
              60 C     23.600000000000   21.520000000000   11.850000000000
              61 C     23.980000000000   22.900000000000   12.260000000000
              62 C     23.150000000000   23.870000000000   11.420000000000
              63 C     22.030000000000   23.060000000000   10.870000000000
              64 C     22.190000000000   21.600000000000   11.290000000000
              65 H     23.510000000000   20.870000000000   12.740000000000
              66 H     24.370000000000   21.130000000000   11.100000000000
              67 H     25.030000000000   23.060000000000   12.160000000000
              68 H     23.750000000000   23.100000000000   13.280000000000
              69 H     23.630000000000   24.350000000000   10.540000000000
              70 H     22.680000000000   24.690000000000   11.920000000000
              71 H     22.000000000000   23.190000000000    9.790000000000
              72 H     21.030000000000   23.410000000000   11.200000000000
              73 H     22.210000000000   20.920000000000   10.360000000000
              74 H     21.350000000000   21.370000000000   11.930000000000
              75 C     24.460000000000   25.010000000000   20.720000000000
              76 C     25.980000000000   25.450000000000   20.840000000000
              77 C     26.250000000000   26.450000000000   19.770000000000
              78 C     25.000000000000   26.650000000000   18.970000000000
              79 C     24.040000000000   25.510000000000   19.310000000000
              80 H     23.800000000000   25.440000000000   21.500000000000
              81 H     24.430000000000   23.930000000000   20.710000000000
              82 H     26.700000000000   24.620000000000   20.690000000000
              83 H     26.170000000000   25.710000000000   21.910000000000
              84 H     27.090000000000   26.190000000000   19.160000000000
              85 H     26.570000000000   27.410000000000   20.070000000000
              86 H     25.150000000000   26.720000000000   17.800000000000
              87 H     24.460000000000   27.650000000000   19.090000000000
              88 H     24.130000000000   24.600000000000   18.620000000000
              89 H     22.950000000000   25.800000000000   19.420000000000
