-------------------------------------------------------------
----------------------- !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:    -1171.2080361396
# -----------------------------------------------------------
$ 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     6.1029     6.0000    -0.1029     3.8925     3.8925     0.0000
  1   0     6.1799     6.0000    -0.1799     3.8910     3.8910     0.0000
  2   0     6.1515     6.0000    -0.1515     3.8882     3.8882    -0.0000
  3   0     6.1692     6.0000    -0.1692     3.9022     3.9022    -0.0000
  4   0     6.1824     6.0000    -0.1824     3.8936     3.8936    -0.0000
  5   0     0.9390     1.0000     0.0610     0.9876     0.9876    -0.0000
  6   0     0.9258     1.0000     0.0742     0.9865     0.9865    -0.0000
  7   0     0.9215     1.0000     0.0785     0.9751     0.9751     0.0000
  8   0     0.9208     1.0000     0.0792     0.9772     0.9772     0.0000
  9   0     0.9296     1.0000     0.0704     0.9778     0.9778    -0.0000
 10   0     0.9127     1.0000     0.0873     0.9731     0.9731     0.0000
 11   0     0.9241     1.0000     0.0759     0.9739     0.9739     0.0000
 12   0     0.9083     1.0000     0.0917     0.9768     0.9768    -0.0000
 13   0     0.9154     1.0000     0.0846     0.9775     0.9775    -0.0000
 14   0     0.9178     1.0000     0.0822     0.9752     0.9752    -0.0000
 15   0     6.1932     6.0000    -0.1932     3.8769     3.8769    -0.0000
 16   0     6.1361     6.0000    -0.1361     3.8617     3.8617    -0.0000
 17   0     6.1664     6.0000    -0.1664     3.8726     3.8726    -0.0000
 18   0     6.1576     6.0000    -0.1576     3.8657     3.8657     0.0000
 19   0     6.1803     6.0000    -0.1803     3.9038     3.9038     0.0000
 20   0     0.9090     1.0000     0.0910     0.9728     0.9728    -0.0000
 21   0     0.9013     1.0000     0.0987     0.9691     0.9691     0.0000
 22   0     0.9339     1.0000     0.0661     0.9836     0.9836    -0.0000
 23   0     0.9063     1.0000     0.0937     0.9753     0.9753     0.0000
 24   0     0.9437     1.0000     0.0563     0.9790     0.9790    -0.0000
 25   0     0.9118     1.0000     0.0882     0.9718     0.9718    -0.0000
 26   0     0.9052     1.0000     0.0948     0.9693     0.9693     0.0000
 27   0     0.9177     1.0000     0.0823     0.9794     0.9794     0.0000
 28   0     0.9238     1.0000     0.0762     0.9811     0.9811     0.0000
 29   0     0.9022     1.0000     0.0978     0.9739     0.9739     0.0000
 30   0     6.0837     6.0000    -0.0837     3.8963     3.8963    -0.0000
 31   0     6.2171     6.0000    -0.2171     3.8978     3.8978    -0.0000
 32   0     6.1513     6.0000    -0.1513     3.9077     3.9077     0.0000
 33   0     6.0723     6.0000    -0.0723     3.8957     3.8957     0.0000
 34   0     6.2219     6.0000    -0.2219     3.9392     3.9392     0.0000
 35   0     0.9546     1.0000     0.0454     0.9988     0.9988    -0.0000
 36   0     0.9176     1.0000     0.0824     0.9809     0.9809     0.0000
 37   0     0.9084     1.0000     0.0916     0.9676     0.9676    -0.0000
 38   0     0.9338     1.0000     0.0662     0.9703     0.9703    -0.0000
 39   0     0.9118     1.0000     0.0882     0.9724     0.9724    -0.0000
 40   0     0.9139     1.0000     0.0861     0.9770     0.9770     0.0000
 41   0     0.9389     1.0000     0.0611     0.9973     0.9973     0.0000
 42   0     0.9633     1.0000     0.0367     1.0052     1.0052     0.0000
 43   0     0.9060     1.0000     0.0940     0.9725     0.9725    -0.0000
 44   0     0.9141     1.0000     0.0859     0.9707     0.9707     0.0000
 45   0     6.2297     6.0000    -0.2297     3.9000     3.9000    -0.0000
 46   0     6.0926     6.0000    -0.0926     3.8853     3.8853     0.0000
 47   0     6.1658     6.0000    -0.1658     3.9036     3.9036     0.0000
 48   0     6.1525     6.0000    -0.1525     3.8954     3.8954    -0.0000
 49   0     6.0995     6.0000    -0.0995     3.8647     3.8647    -0.0000
 50   0     0.9188     1.0000     0.0812     0.9753     0.9753    -0.0000
 51   0     0.9090     1.0000     0.0910     0.9765     0.9765    -0.0000
 52   0     0.9286     1.0000     0.0714     0.9801     0.9801    -0.0000
 53   0     0.9251     1.0000     0.0749     0.9832     0.9832     0.0000
 54   0     0.9360     1.0000     0.0640     0.9770     0.9770    -0.0000
 55   0     0.9180     1.0000     0.0820     0.9778     0.9778     0.0000
 56   0     0.9184     1.0000     0.0816     0.9771     0.9771    -0.0000
 57   0     0.9192     1.0000     0.0808     0.9756     0.9756    -0.0000
 58   0     0.9563     1.0000     0.0437     1.0049     1.0049    -0.0000
 59   0     0.9317     1.0000     0.0683     0.9830     0.9830    -0.0000
 60   0     6.1645     6.0000    -0.1645     3.8982     3.8982    -0.0000
 61   0     6.1432     6.0000    -0.1432     3.8833     3.8833    -0.0000
 62   0     6.1816     6.0000    -0.1816     3.9011     3.9011    -0.0000
 63   0     6.1144     6.0000    -0.1144     3.8761     3.8761    -0.0000
 64   0     6.1911     6.0000    -0.1911     3.9078     3.9078     0.0000
 65   0     0.9170     1.0000     0.0830     0.9823     0.9823    -0.0000
 66   0     0.9073     1.0000     0.0927     0.9737     0.9737     0.0000
 67   0     0.9251     1.0000     0.0749     0.9799     0.9799     0.0000
 68   0     0.9162     1.0000     0.0838     0.9793     0.9793     0.0000
 69   0     0.9219     1.0000     0.0781     0.9757     0.9757    -0.0000
 70   0     0.9274     1.0000     0.0726     0.9770     0.9770    -0.0000
 71   0     0.9164     1.0000     0.0836     0.9801     0.9801     0.0000
 72   0     0.9207     1.0000     0.0793     0.9772     0.9772     0.0000
 73   0     0.9488     1.0000     0.0512     0.9887     0.9887     0.0000
 74   0     0.9035     1.0000     0.0965     0.9733     0.9733     0.0000
 75   0     6.1573     6.0000    -0.1573     3.8859     3.8859    -0.0000
 76   0     6.1354     6.0000    -0.1354     3.9063     3.9063     0.0000
 77   0     6.1685     6.0000    -0.1685     3.9222     3.9222     0.0000
 78   0     6.1551     6.0000    -0.1551     3.8835     3.8835     0.0000
 79   0     6.1842     6.0000    -0.1842     3.9063     3.9063     0.0000
 80   0     0.9162     1.0000     0.0838     0.9721     0.9721    -0.0000
 81   0     0.9229     1.0000     0.0771     0.9782     0.9782    -0.0000
 82   0     0.9282     1.0000     0.0718     0.9746     0.9746    -0.0000
 83   0     0.9129     1.0000     0.0871     0.9780     0.9780     0.0000
 84   0     0.9256     1.0000     0.0744     0.9770     0.9770     0.0000
 85   0     0.9155     1.0000     0.0845     0.9718     0.9718     0.0000
 86   0     0.9021     1.0000     0.0979     0.9729     0.9729     0.0000
 87   0     0.9392     1.0000     0.0608     0.9733     0.9733     0.0000
 88   0     0.9041     1.0000     0.0959     0.9730     0.9730    -0.0000
 89   0     0.9348     1.0000     0.0652     0.9815     0.9815    -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                0.970639
                0             6               4            6                0.970140
                0             6               5            1                0.984136
                0             6               6            1                0.999262
                1             6               2            6                0.961785
                1             6               7            1                0.995268
                1             6               8            1                0.992804
                2             6               3            6                0.975867
                2             6               9            1                1.001195
                2             6              10            1                0.985179
                3             6               4            6                0.966060
                3             6              11            1                0.999578
                3             6              12            1                0.984562
                4             6              13            1                0.995977
                4             6              14            1                0.990664
               15             6              16            6                0.963816
               15             6              19            6                0.968966
               15             6              20            1                0.984372
               15             6              21            1                0.995068
               16             6              17            6                0.947406
               16             6              22            1                0.997329
               16             6              23            1                0.984518
               17             6              18            6                0.961186
               17             6              24            1                1.003052
               17             6              25            1                0.987271
               18             6              19            6                0.972739
               18             6              26            1                0.993050
               18             6              27            1                0.985773
               19             6              28            1                0.995079
               19             6              29            1                0.986702
               30             6              31            6                0.967413
               30             6              34            6                0.975908
               30             6              35            1                1.000134
               30             6              36            1                0.991624
               31             6              32            6                0.958733
               31             6              37            1                0.996224
               31             6              38            1                0.999490
               32             6              33            6                0.978993
               32             6              39            1                0.993681
               32             6              40            1                0.995091
               33             6              34            6                0.967738
               33             6              41            1                0.997719
               33             6              42            1                0.988165
               34             6              43            1                0.995026
               34             6              44            1                1.004881
               45             6              46            6                0.967198
               45             6              49            6                0.960484
               45             6              50            1                0.994861
               45             6              51            1                0.994025
               46             6              47            6                0.980168
               46             6              52            1                0.991718
               46             6              53            1                0.990877
               47             6              48            6                0.961933
               47             6              54            1                1.005100
               47             6              55            1                0.989717
               48             6              49            6                0.961203
               48             6              56            1                0.998498
               48             6              57            1                0.989168
               49             6              58            1                1.002548
               49             6              59            1                0.988597
               60             6              61            6                0.978958
               60             6              64            6                0.984659
               60             6              65            1                0.987367
               60             6              66            1                0.980978
               61             6              62            6                0.965179
               61             6              67            1                0.992454
               61             6              68            1                0.993821
               62             6              63            6                0.977328
               62             6              69            1                0.997286
               62             6              70            1                0.990602
               63             6              64            6                0.956940
               63             6              71            1                0.991709
               63             6              72            1                0.989950
               64             6              73            1                0.993933
               64             6              74            1                0.991433
               75             6              76            6                0.961957
               75             6              79            6                0.980967
               75             6              80            1                0.990854
               75             6              81            1                0.991668
               76             6              77            6                0.988922
               76             6              82            1                1.000729
               76             6              83            1                0.990640
               77             6              78            6                0.976763
               77             6              84            1                0.997094
               77             6              85            1                0.987259
               78             6              79            6                0.961469
               78             6              86            1                0.988063
               78             6              87            1                1.000030
               79             6              88            1                0.981655
               79             6              89            1                1.005677
# -----------------------------------------------------------
$ 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     6.1097     6.0000    -0.1097     3.9959     3.6826     0.3133
  1   0     6.1876     6.0000    -0.1876     4.0008     3.6811     0.3197
  2   0     6.1597     6.0000    -0.1597     3.9967     3.6783     0.3184
  3   0     6.1765     6.0000    -0.1765     4.0102     3.6911     0.3191
  4   0     6.1901     6.0000    -0.1901     4.0044     3.6808     0.3236
  5   0     0.9354     1.0000     0.0646     0.9985     0.9435     0.0550
  6   0     0.9220     1.0000     0.0780     0.9960     0.9484     0.0476
  7   0     0.9174     1.0000     0.0826     0.9845     0.9338     0.0507
  8   0     0.9171     1.0000     0.0829     0.9871     0.9349     0.0522
  9   0     0.9256     1.0000     0.0744     0.9875     0.9362     0.0513
 10   0     0.9089     1.0000     0.0911     0.9824     0.9302     0.0522
 11   0     0.9203     1.0000     0.0797     0.9837     0.9304     0.0533
 12   0     0.9046     1.0000     0.0954     0.9859     0.9341     0.0518
 13   0     0.9116     1.0000     0.0884     0.9868     0.9360     0.0508
 14   0     0.9142     1.0000     0.0858     0.9850     0.9333     0.0517
 15   0     6.2018     6.0000    -0.2018     3.9920     3.6601     0.3319
 16   0     6.1434     6.0000    -0.1434     3.9696     3.6489     0.3207
 17   0     6.1749     6.0000    -0.1749     3.9840     3.6580     0.3260
 18   0     6.1658     6.0000    -0.1658     3.9780     3.6528     0.3252
 19   0     6.1881     6.0000    -0.1881     4.0139     3.6903     0.3236
 20   0     0.9049     1.0000     0.0951     0.9819     0.9290     0.0529
 21   0     0.8973     1.0000     0.1027     0.9778     0.9255     0.0523
 22   0     0.9306     1.0000     0.0694     0.9949     0.9404     0.0545
 23   0     0.9020     1.0000     0.0980     0.9841     0.9338     0.0503
 24   0     0.9395     1.0000     0.0605     0.9891     0.9322     0.0569
 25   0     0.9077     1.0000     0.0923     0.9809     0.9303     0.0506
 26   0     0.9013     1.0000     0.0987     0.9783     0.9247     0.0536
 27   0     0.9135     1.0000     0.0865     0.9888     0.9372     0.0516
 28   0     0.9197     1.0000     0.0803     0.9903     0.9382     0.0521
 29   0     0.8983     1.0000     0.1017     0.9827     0.9327     0.0500
 30   0     6.0914     6.0000    -0.0914     4.0014     3.6798     0.3216
 31   0     6.2247     6.0000    -0.2247     4.0124     3.6812     0.3312
 32   0     6.1597     6.0000    -0.1597     4.0182     3.6951     0.3231
 33   0     6.0794     6.0000    -0.0794     4.0000     3.6770     0.3230
 34   0     6.2304     6.0000    -0.2304     4.0525     3.7238     0.3287
 35   0     0.9504     1.0000     0.0496     1.0091     0.9534     0.0557
 36   0     0.9137     1.0000     0.0863     0.9902     0.9388     0.0514
 37   0     0.9037     1.0000     0.0963     0.9763     0.9255     0.0508
 38   0     0.9302     1.0000     0.0698     0.9812     0.9283     0.0529
 39   0     0.9077     1.0000     0.0923     0.9815     0.9305     0.0510
 40   0     0.9102     1.0000     0.0898     0.9867     0.9355     0.0512
 41   0     0.9347     1.0000     0.0653     1.0072     0.9553     0.0519
 42   0     0.9601     1.0000     0.0399     1.0177     0.9595     0.0582
 43   0     0.9018     1.0000     0.0982     0.9813     0.9313     0.0500
 44   0     0.9101     1.0000     0.0899     0.9799     0.9268     0.0531
 45   0     6.2372     6.0000    -0.2372     4.0128     3.6874     0.3254
 46   0     6.1008     6.0000    -0.1008     3.9901     3.6802     0.3099
 47   0     6.1730     6.0000    -0.1730     4.0095     3.6959     0.3136
 48   0     6.1612     6.0000    -0.1612     4.0054     3.6841     0.3213
 49   0     6.1068     6.0000    -0.1068     3.9718     3.6472     0.3246
 50   0     0.9149     1.0000     0.0851     0.9848     0.9330     0.0518
 51   0     0.9052     1.0000     0.0948     0.9855     0.9363     0.0492
 52   0     0.9246     1.0000     0.0754     0.9896     0.9380     0.0516
 53   0     0.9213     1.0000     0.0787     0.9929     0.9450     0.0479
 54   0     0.9322     1.0000     0.0678     0.9873     0.9344     0.0529
 55   0     0.9141     1.0000     0.0859     0.9873     0.9356     0.0517
 56   0     0.9144     1.0000     0.0856     0.9862     0.9350     0.0512
 57   0     0.9154     1.0000     0.0846     0.9851     0.9330     0.0521
 58   0     0.9526     1.0000     0.0474     1.0162     0.9619     0.0543
 59   0     0.9276     1.0000     0.0724     0.9930     0.9404     0.0526
 60   0     6.1723     6.0000    -0.1723     4.0092     3.6833     0.3259
 61   0     6.1509     6.0000    -0.1509     3.9919     3.6695     0.3224
 62   0     6.1896     6.0000    -0.1896     4.0099     3.6851     0.3248
 63   0     6.1225     6.0000    -0.1225     3.9834     3.6675     0.3159
 64   0     6.1993     6.0000    -0.1993     4.0211     3.6924     0.3287
 65   0     0.9130     1.0000     0.0870     0.9914     0.9416     0.0498
 66   0     0.9033     1.0000     0.0967     0.9826     0.9299     0.0527
 67   0     0.9213     1.0000     0.0787     0.9897     0.9371     0.0526
 68   0     0.9122     1.0000     0.0878     0.9885     0.9359     0.0526
 69   0     0.9181     1.0000     0.0819     0.9853     0.9304     0.0549
 70   0     0.9235     1.0000     0.0765     0.9868     0.9344     0.0524
 71   0     0.9125     1.0000     0.0875     0.9893     0.9383     0.0510
 72   0     0.9168     1.0000     0.0832     0.9865     0.9331     0.0534
 73   0     0.9446     1.0000     0.0554     0.9992     0.9420     0.0572
 74   0     0.8993     1.0000     0.1007     0.9818     0.9332     0.0486
 75   0     6.1645     6.0000    -0.1645     3.9934     3.6818     0.3116
 76   0     6.1439     6.0000    -0.1439     4.0143     3.6992     0.3151
 77   0     6.1761     6.0000    -0.1761     4.0296     3.7106     0.3190
 78   0     6.1628     6.0000    -0.1628     3.9924     3.6695     0.3229
 79   0     6.1925     6.0000    -0.1925     4.0195     3.6869     0.3326
 80   0     0.9123     1.0000     0.0877     0.9815     0.9314     0.0501
 81   0     0.9187     1.0000     0.0813     0.9876     0.9369     0.0507
 82   0     0.9242     1.0000     0.0758     0.9843     0.9315     0.0528
 83   0     0.9090     1.0000     0.0910     0.9871     0.9362     0.0509
 84   0     0.9218     1.0000     0.0782     0.9867     0.9337     0.0530
 85   0     0.9117     1.0000     0.0883     0.9812     0.9276     0.0536
 86   0     0.8982     1.0000     0.1018     0.9816     0.9297     0.0519
 87   0     0.9354     1.0000     0.0646     0.9837     0.9298     0.0539
 88   0     0.9000     1.0000     0.1000     0.9817     0.9306     0.0511
 89   0     0.9310     1.0000     0.0690     0.9917     0.9359     0.0558
      Bond orders larger than 0.1000000
           Atom A     A.N. of A          Atom B    A.N. of B              Bond order
                0             6               1            6                0.909103
                0             6               4            6                0.905116
                0             6               5            1                0.941636
                0             6               6            1                0.962098
                1             6               2            6                0.897691
                1             6               7            1                0.955122
                1             6               8            1                0.951662
                2             6               3            6                0.915315
                2             6               9            1                0.960537
                2             6              10            1                0.943730
                3             6               4            6                0.902753
                3             6              11            1                0.956989
                3             6              12            1                0.943550
                4             6              13            1                0.955796
                4             6              14            1                0.950003
               15             6              16            6                0.900015
               15             6              19            6                0.904011
               15             6              20            1                0.942116
               15             6              21            1                0.952386
               16             6              17            6                0.884776
               16             6              22            1                0.955007
               16             6              23            1                0.944395
               17             6              18            6                0.898807
               17             6              24            1                0.957263
               17             6              25            1                0.947202
               18             6              19            6                0.909607
               18             6              26            1                0.949452
               18             6              27            1                0.945151
               19             6              28            1                0.953370
               19             6              29            1                0.947121
               30             6              31            6                0.902344
               30             6              34            6                0.913228
               30             6              35            1                0.955478
               30             6              36            1                0.950722
               31             6              32            6                0.893749
               31             6              37            1                0.954528
               31             6              38            1                0.957898
               32             6              33            6                0.916074
               32             6              39            1                0.952504
               32             6              40            1                0.954740
               33             6              34            6                0.901324
               33             6              41            1                0.956656
               33             6              42            1                0.943574
               34             6              43            1                0.955129
               34             6              44            1                0.961649
               45             6              46            6                0.903520
               45             6              49            6                0.894774
               45             6              50            1                0.953701
               45             6              51            1                0.955049
               46             6              47            6                0.919440
               46             6              52            1                0.950859
               46             6              53            1                0.954089
               47             6              48            6                0.900729
               47             6              54            1                0.963298
               47             6              55            1                0.949102
               48             6              49            6                0.896783
               48             6              56            1                0.957698
               48             6              57            1                0.948055
               49             6              58            1                0.960393
               49             6              59            1                0.946788
               60             6              61            6                0.915610
               60             6              64            6                0.918133
               60             6              65            1                0.948104
               60             6              66            1                0.938637
               61             6              62            6                0.900577
               61             6              67            1                0.950856
               61             6              68            1                0.951935
               62             6              63            6                0.914761
               62             6              69            1                0.953171
               62             6              70            1                0.949406
               63             6              64            6                0.896933
               63             6              71            1                0.951285
               63             6              72            1                0.947274
               64             6              73            1                0.948358
               64             6              74            1                0.952116
               75             6              76            6                0.903799
               75             6              79            6                0.917868
               75             6              80            1                0.951131
               75             6              81            1                0.951661
               76             6              77            6                0.925698
               76             6              82            1                0.958781
               76             6              83            1                0.950284
               77             6              78            6                0.916422
               77             6              84            1                0.955029
               77             6              85            1                0.944566
               78             6              79            6                0.894880
               78             6              86            1                0.946528
               78             6              87            1                0.957394
               79             6              88            1                0.940776
               79             6              89            1                0.960592
# -----------------------------------------------------------
$ 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     6.1753     6.0000    -0.1753     3.9867     3.6773     0.3094
  1   0     6.2331     6.0000    -0.2331     3.9756     3.6599     0.3157
  2   0     6.2114     6.0000    -0.2114     3.9746     3.6602     0.3144
  3   0     6.2244     6.0000    -0.2244     3.9936     3.6786     0.3150
  4   0     6.2379     6.0000    -0.2379     3.9866     3.6668     0.3198
  5   0     0.9052     1.0000     0.0948     0.9928     0.9391     0.0537
  6   0     0.8949     1.0000     0.1051     0.9861     0.9395     0.0466
  7   0     0.8910     1.0000     0.1090     0.9764     0.9268     0.0496
  8   0     0.8920     1.0000     0.1080     0.9787     0.9276     0.0511
  9   0     0.8984     1.0000     0.1016     0.9782     0.9280     0.0502
 10   0     0.8856     1.0000     0.1144     0.9758     0.9246     0.0512
 11   0     0.8946     1.0000     0.1054     0.9747     0.9224     0.0523
 12   0     0.8812     1.0000     0.1188     0.9780     0.9272     0.0508
 13   0     0.8860     1.0000     0.1140     0.9775     0.9278     0.0497
 14   0     0.8891     1.0000     0.1109     0.9768     0.9262     0.0506
 15   0     6.2476     6.0000    -0.2476     3.9754     3.6479     0.3275
 16   0     6.2030     6.0000    -0.2030     3.9517     3.6352     0.3165
 17   0     6.2268     6.0000    -0.2268     3.9603     3.6388     0.3215
 18   0     6.2160     6.0000    -0.2160     3.9588     3.6379     0.3209
 19   0     6.2354     6.0000    -0.2354     3.9929     3.6735     0.3194
 20   0     0.8844     1.0000     0.1156     0.9759     0.9240     0.0519
 21   0     0.8716     1.0000     0.1284     0.9719     0.9208     0.0511
 22   0     0.8983     1.0000     0.1017     0.9900     0.9369     0.0531
 23   0     0.8825     1.0000     0.1175     0.9785     0.9292     0.0493
 24   0     0.9067     1.0000     0.0933     0.9800     0.9247     0.0553
 25   0     0.8848     1.0000     0.1152     0.9748     0.9253     0.0495
 26   0     0.8750     1.0000     0.1250     0.9745     0.9222     0.0523
 27   0     0.8908     1.0000     0.1092     0.9810     0.9305     0.0505
 28   0     0.8903     1.0000     0.1097     0.9819     0.9311     0.0508
 29   0     0.8778     1.0000     0.1222     0.9762     0.9272     0.0490
 30   0     6.1641     6.0000    -0.1641     3.9797     3.6620     0.3177
 31   0     6.2761     6.0000    -0.2761     3.9834     3.6568     0.3266
 32   0     6.2110     6.0000    -0.2110     3.9898     3.6711     0.3187
 33   0     6.1515     6.0000    -0.1515     3.9833     3.6644     0.3189
 34   0     6.2689     6.0000    -0.2689     4.0168     3.6927     0.3241
 35   0     0.9033     1.0000     0.0967     0.9980     0.9443     0.0537
 36   0     0.8895     1.0000     0.1105     0.9816     0.9313     0.0503
 37   0     0.8716     1.0000     0.1284     0.9647     0.9154     0.0493
 38   0     0.9002     1.0000     0.0998     0.9796     0.9281     0.0515
 39   0     0.8846     1.0000     0.1154     0.9746     0.9247     0.0499
 40   0     0.8874     1.0000     0.1126     0.9839     0.9339     0.0500
 41   0     0.9060     1.0000     0.0940     0.9952     0.9445     0.0507
 42   0     0.9251     1.0000     0.0749     1.0127     0.9561     0.0566
 43   0     0.8794     1.0000     0.1206     0.9745     0.9255     0.0490
 44   0     0.8842     1.0000     0.1158     0.9746     0.9228     0.0518
 45   0     6.2736     6.0000    -0.2736     3.9828     3.6616     0.3212
 46   0     6.1617     6.0000    -0.1617     3.9704     3.6641     0.3063
 47   0     6.2176     6.0000    -0.2176     3.9761     3.6667     0.3094
 48   0     6.2164     6.0000    -0.2164     3.9901     3.6726     0.3175
 49   0     6.1837     6.0000    -0.1837     3.9721     3.6515     0.3206
 50   0     0.8876     1.0000     0.1124     0.9764     0.9258     0.0506
 51   0     0.8794     1.0000     0.1206     0.9790     0.9310     0.0480
 52   0     0.8980     1.0000     0.1020     0.9819     0.9314     0.0505
 53   0     0.8964     1.0000     0.1036     0.9871     0.9402     0.0469
 54   0     0.9041     1.0000     0.0959     0.9789     0.9271     0.0518
 55   0     0.8897     1.0000     0.1103     0.9808     0.9302     0.0506
 56   0     0.8890     1.0000     0.1110     0.9789     0.9288     0.0501
 57   0     0.8904     1.0000     0.1096     0.9781     0.9271     0.0510
 58   0     0.9150     1.0000     0.0850     1.0042     0.9514     0.0528
 59   0     0.9012     1.0000     0.0988     0.9893     0.9381     0.0512
 60   0     6.2240     6.0000    -0.2240     3.9942     3.6727     0.3215
 61   0     6.1980     6.0000    -0.1980     3.9645     3.6463     0.3182
 62   0     6.2395     6.0000    -0.2395     3.9836     3.6631     0.3205
 63   0     6.1741     6.0000    -0.1741     3.9709     3.6594     0.3115
 64   0     6.2622     6.0000    -0.2622     4.0117     3.6873     0.3244
 65   0     0.8889     1.0000     0.1111     0.9840     0.9353     0.0487
 66   0     0.8793     1.0000     0.1207     0.9763     0.9248     0.0515
 67   0     0.8976     1.0000     0.1024     0.9831     0.9315     0.0516
 68   0     0.8880     1.0000     0.1120     0.9820     0.9305     0.0515
 69   0     0.8925     1.0000     0.1075     0.9784     0.9246     0.0538
 70   0     0.8979     1.0000     0.1021     0.9794     0.9281     0.0513
 71   0     0.8894     1.0000     0.1106     0.9832     0.9332     0.0500
 72   0     0.8923     1.0000     0.1077     0.9797     0.9273     0.0524
 73   0     0.9082     1.0000     0.0918     0.9881     0.9325     0.0556
 74   0     0.8705     1.0000     0.1295     0.9721     0.9248     0.0473
 75   0     6.2242     6.0000    -0.2242     3.9853     3.6779     0.3074
 76   0     6.1929     6.0000    -0.1929     3.9963     3.6853     0.3110
 77   0     6.2226     6.0000    -0.2226     4.0097     3.6949     0.3148
 78   0     6.2120     6.0000    -0.2120     3.9865     3.6679     0.3186
 79   0     6.2445     6.0000    -0.2445     3.9988     3.6704     0.3284
 80   0     0.8839     1.0000     0.1161     0.9728     0.9240     0.0488
 81   0     0.8909     1.0000     0.1091     0.9790     0.9295     0.0495
 82   0     0.8995     1.0000     0.1005     0.9756     0.9238     0.0518
 83   0     0.8850     1.0000     0.1150     0.9792     0.9294     0.0498
 84   0     0.8958     1.0000     0.1042     0.9769     0.9250     0.0519
 85   0     0.8878     1.0000     0.1122     0.9743     0.9218     0.0525
 86   0     0.8785     1.0000     0.1215     0.9750     0.9241     0.0509
 87   0     0.9087     1.0000     0.0913     0.9808     0.9282     0.0526
 88   0     0.8803     1.0000     0.1197     0.9743     0.9242     0.0501
 89   0     0.8930     1.0000     0.1070     0.9824     0.9284     0.0540
      Bond orders larger than 0.1000000
           Atom A     A.N. of A          Atom B    A.N. of B              Bond order
                0             6               1            6                0.916966
                0             6               4            6                0.911723
                0             6               5            1                0.929199
                0             6               6            1                0.953318
                1             6               2            6                0.899641
                1             6               7            1                0.946394
                1             6               8            1                0.937225
                2             6               3            6                0.924201
                2             6               9            1                0.948094
                2             6              10            1                0.931400
                3             6               4            6                0.911905
                3             6              11            1                0.942942
                3             6              12            1                0.931271
                4             6              13            1                0.943008
                4             6              14            1                0.937602
               15             6              16            6                0.907585
               15             6              19            6                0.909522
               15             6              20            1                0.928090
               15             6              21            1                0.940070
               16             6              17            6                0.889753
               16             6              22            1                0.944940
               16             6              23            1                0.930420
               17             6              18            6                0.908321
               17             6              24            1                0.939903
               17             6              25            1                0.936392
               18             6              19            6                0.915540
               18             6              26            1                0.935463
               18             6              27            1                0.930946
               19             6              28            1                0.940428
               19             6              29            1                0.933585
               30             6              31            6                0.899329
               30             6              34            6                0.922309
               30             6              35            1                0.942970
               30             6              36            1                0.934652
               31             6              32            6                0.896078
               31             6              37            1                0.938205
               31             6              38            1                0.947276
               32             6              33            6                0.921148
               32             6              39            1                0.939499
               32             6              40            1                0.942441
               33             6              34            6                0.904054
               33             6              41            1                0.942648
               33             6              42            1                0.931528
               34             6              43            1                0.940222
               34             6              44            1                0.945356
               45             6              46            6                0.908664
               45             6              49            6                0.900268
               45             6              50            1                0.939494
               45             6              51            1                0.945285
               46             6              47            6                0.923832
               46             6              52            1                0.937997
               46             6              53            1                0.945438
               47             6              48            6                0.907620
               47             6              54            1                0.948592
               47             6              55            1                0.936538
               48             6              49            6                0.907285
               48             6              56            1                0.944686
               48             6              57            1                0.935732
               49             6              58            1                0.945600
               49             6              59            1                0.936730
               60             6              61            6                0.923953
               60             6              64            6                0.917977
               60             6              65            1                0.939492
               60             6              66            1                0.926275
               61             6              62            6                0.903962
               61             6              67            1                0.936592
               61             6              68            1                0.938997
               62             6              63            6                0.920521
               62             6              69            1                0.940461
               62             6              70            1                0.936464
               63             6              64            6                0.913687
               63             6              71            1                0.939104
               63             6              72            1                0.932479
               64             6              73            1                0.931518
               64             6              74            1                0.940892
               75             6              76            6                0.918025
               75             6              79            6                0.919831
               75             6              80            1                0.940027
               75             6              81            1                0.938979
               76             6              77            6                0.931292
               76             6              82            1                0.940790
               76             6              83            1                0.936952
               77             6              78            6                0.930742
               77             6              84            1                0.939571
               77             6              85            1                0.930995
               78             6              79            6                0.903531
               78             6              86            1                0.930861
               78             6              87            1                0.944275
               79             6              88            1                0.927309
               79             6              89            1                0.946532
# -----------------------------------------------------------
$ MP2_Energies
   description: The MP2 energies
   geom. index: 1
   prop. index: 1
        Reference Energy:      -1171.2080361396
        Correlation Energy:       -5.0706882578
        Total MP2 Energy:      -1176.2787243974
# -----------------------------------------------------------
$ 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) :        0.2970710873
        Electronic Contribution:
                  0    
      0       0.104688
      1      -0.050343
      2       0.168285
        Nuclear Contribution:
                  0    
      0      -0.208868
      1       0.000000
      2      -0.184768
        Total Dipole moment:
                  0    
      0      -0.104180
      1      -0.050343
      2      -0.016483
# -----------------------------------------------------------
$ 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) :        0.2974046841
        Electronic Contribution:
                  0    
      0       0.104718
      1      -0.050407
      2       0.167386
        Nuclear Contribution:
                  0    
      0      -0.208868
      1       0.000000
      2      -0.184768
        Total Dipole moment:
                  0    
      0      -0.104151
      1      -0.050407
      2      -0.017382
# -----------------------------------------------------------
$ 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) :        0.2660101468
        Electronic Contribution:
                  0    
      0       0.120294
      1      -0.046489
      2       0.154011
        Nuclear Contribution:
                  0    
      0      -0.208868
      1       0.000000
      2      -0.184768
        Total Dipole moment:
                  0    
      0      -0.088574
      1      -0.046489
      2      -0.030757
# -------------------------------------------------------------
----------------------- !GEOMETRIES! ------------------------
# -------------------------------------------------------------
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    90 
    Geometry Index:     1 
    Coordinates:
               0 C     14.110000000000   18.940000000000   19.570000000000
               1 C     13.390000000000   20.220000000000   19.990000000000
               2 C     12.950000000000   20.090000000000   21.480000000000
               3 C     13.450000000000   18.760000000000   21.990000000000
               4 C     14.390000000000   18.140000000000   20.900000000000
               5 H     15.000000000000   19.230000000000   18.960000000000
               6 H     13.480000000000   18.330000000000   19.070000000000
               7 H     12.500000000000   20.390000000000   19.420000000000
               8 H     14.010000000000   21.110000000000   19.920000000000
               9 H     11.880000000000   20.070000000000   21.440000000000
              10 H     13.250000000000   20.970000000000   22.090000000000
              11 H     12.570000000000   18.100000000000   22.080000000000
              12 H     13.870000000000   18.810000000000   23.010000000000
              13 H     14.260000000000   17.080000000000   20.760000000000
              14 H     15.430000000000   18.200000000000   21.180000000000
              15 C     17.310000000000   18.840000000000   16.270000000000
              16 C     17.850000000000   19.940000000000   15.290000000000
              17 C     18.890000000000   20.720000000000   16.070000000000
              18 C     18.790000000000   20.300000000000   17.540000000000
              19 C     18.050000000000   18.940000000000   17.640000000000
              20 H     17.480000000000   17.810000000000   15.870000000000
              21 H     16.240000000000   18.940000000000   16.520000000000
              22 H     17.030000000000   20.600000000000   15.010000000000
              23 H     18.410000000000   19.600000000000   14.430000000000
              24 H     18.560000000000   21.790000000000   15.920000000000
              25 H     19.880000000000   20.630000000000   15.640000000000
              26 H     18.280000000000   21.170000000000   18.030000000000
              27 H     19.790000000000   20.180000000000   17.950000000000
              28 H     17.330000000000   19.020000000000   18.450000000000
              29 H     18.660000000000   18.060000000000   17.810000000000
              30 C     15.180000000000   23.830000000000   15.170000000000
              31 C     16.410000000000   24.370000000000   15.980000000000
              32 C     16.580000000000   23.400000000000   17.200000000000
              33 C     15.660000000000   22.180000000000   17.060000000000
              34 C     14.760000000000   22.510000000000   15.820000000000
              35 H     15.510000000000   23.740000000000   14.100000000000
              36 H     14.330000000000   24.490000000000   15.230000000000
              37 H     16.310000000000   25.420000000000   16.260000000000
              38 H     17.300000000000   24.410000000000   15.410000000000
              39 H     16.250000000000   24.060000000000   17.980000000000
              40 H     17.600000000000   23.130000000000   17.330000000000
              41 H     14.950000000000   22.170000000000   17.860000000000
              42 H     16.140000000000   21.170000000000   16.970000000000
              43 H     13.740000000000   22.420000000000   16.140000000000
              44 H     14.890000000000   21.720000000000   15.080000000000
              45 C     20.670000000000   26.150000000000   16.810000000000
              46 C     22.160000000000   25.700000000000   16.890000000000
              47 C     22.490000000000   25.090000000000   15.560000000000
              48 C     21.450000000000   25.390000000000   14.510000000000
              49 C     20.230000000000   26.000000000000   15.310000000000
              50 H     20.620000000000   27.190000000000   17.100000000000
              51 H     20.080000000000   25.590000000000   17.480000000000
              52 H     22.160000000000   24.940000000000   17.670000000000
              53 H     22.830000000000   26.460000000000   17.030000000000
              54 H     22.340000000000   24.030000000000   15.640000000000
              55 H     23.530000000000   25.310000000000   15.280000000000
              56 H     21.190000000000   24.460000000000   14.010000000000
              57 H     21.890000000000   26.060000000000   13.760000000000
              58 H     19.370000000000   25.350000000000   15.390000000000
              59 H     20.010000000000   26.980000000000   14.910000000000
              60 C     15.990000000000   23.440000000000   11.480000000000
              61 C     16.460000000000   23.040000000000   10.060000000000
              62 C     15.800000000000   21.690000000000    9.690000000000
              63 C     15.230000000000   21.110000000000   10.970000000000
              64 C     15.380000000000   22.120000000000   12.100000000000
              65 H     15.210000000000   24.140000000000   11.310000000000
              66 H     16.890000000000   23.760000000000   12.060000000000
              67 H     17.510000000000   22.750000000000   10.020000000000
              68 H     16.150000000000   23.820000000000    9.330000000000
              69 H     16.580000000000   20.970000000000    9.260000000000
              70 H     15.020000000000   21.910000000000    8.960000000000
              71 H     15.800000000000   20.200000000000   11.060000000000
              72 H     14.140000000000   20.930000000000   10.790000000000
              73 H     16.090000000000   21.740000000000   12.920000000000
              74 H     14.470000000000   22.330000000000   12.580000000000
              75 C     16.340000000000   27.680000000000   14.750000000000
              76 C     16.320000000000   28.770000000000   13.760000000000
              77 C     17.590000000000   29.630000000000   13.990000000000
              78 C     18.220000000000   29.280000000000   15.300000000000
              79 C     17.320000000000   28.100000000000   15.870000000000
              80 H     16.650000000000   26.810000000000   14.240000000000
              81 H     15.360000000000   27.500000000000   15.150000000000
              82 H     15.420000000000   29.360000000000   13.980000000000
              83 H     16.210000000000   28.470000000000   12.720000000000
              84 H     17.330000000000   30.690000000000   14.060000000000
              85 H     18.310000000000   29.580000000000   13.130000000000
              86 H     18.410000000000   30.170000000000   15.950000000000
              87 H     19.180000000000   28.800000000000   15.180000000000
              88 H     16.880000000000   28.360000000000   16.840000000000
              89 H     18.020000000000   27.260000000000   16.080000000000
