-------------------------------------------------------------
----------------------- !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:    -1171.2276371090
# -----------------------------------------------------------
$ 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     6.1803     6.0000    -0.1803     3.8916     3.8916    -0.0000
  1   0     6.1390     6.0000    -0.1390     3.9112     3.9112    -0.0000
  2   0     6.1080     6.0000    -0.1080     3.8937     3.8937     0.0000
  3   0     6.2165     6.0000    -0.2165     3.8819     3.8819     0.0000
  4   0     6.1162     6.0000    -0.1162     3.9136     3.9136    -0.0000
  5   0     0.9264     1.0000     0.0736     0.9787     0.9787     0.0000
  6   0     0.9237     1.0000     0.0763     0.9742     0.9742    -0.0000
  7   0     0.9266     1.0000     0.0734     0.9792     0.9792    -0.0000
  8   0     0.9224     1.0000     0.0776     0.9763     0.9763     0.0000
  9   0     0.9169     1.0000     0.0831     0.9768     0.9768    -0.0000
 10   0     0.9326     1.0000     0.0674     0.9821     0.9821    -0.0000
 11   0     0.9340     1.0000     0.0660     0.9690     0.9690    -0.0000
 12   0     0.9127     1.0000     0.0873     0.9693     0.9693     0.0000
 13   0     0.9272     1.0000     0.0728     0.9821     0.9821     0.0000
 14   0     0.9176     1.0000     0.0824     0.9775     0.9775    -0.0000
 15   0     6.2058     6.0000    -0.2058     3.8868     3.8868    -0.0000
 16   0     6.1042     6.0000    -0.1042     3.8402     3.8402     0.0000
 17   0     6.1866     6.0000    -0.1866     3.9185     3.9185     0.0000
 18   0     6.1619     6.0000    -0.1619     3.9005     3.9005    -0.0000
 19   0     6.1351     6.0000    -0.1351     3.9204     3.9204     0.0000
 20   0     0.9221     1.0000     0.0779     0.9734     0.9734    -0.0000
 21   0     0.9240     1.0000     0.0760     0.9730     0.9730    -0.0000
 22   0     0.9664     1.0000     0.0336     0.9946     0.9946    -0.0000
 23   0     0.9046     1.0000     0.0954     0.9723     0.9723    -0.0000
 24   0     0.9206     1.0000     0.0794     0.9720     0.9720    -0.0000
 25   0     0.9121     1.0000     0.0879     0.9765     0.9765    -0.0000
 26   0     0.9087     1.0000     0.0913     0.9769     0.9769    -0.0000
 27   0     0.9183     1.0000     0.0817     0.9761     0.9761     0.0000
 28   0     0.9123     1.0000     0.0877     0.9744     0.9744     0.0000
 29   0     0.9205     1.0000     0.0795     0.9825     0.9825     0.0000
 30   0     6.1761     6.0000    -0.1761     3.8789     3.8789     0.0000
 31   0     6.1699     6.0000    -0.1699     3.8978     3.8978    -0.0000
 32   0     6.1250     6.0000    -0.1250     3.9084     3.9084    -0.0000
 33   0     6.1288     6.0000    -0.1288     3.9207     3.9207    -0.0000
 34   0     6.1558     6.0000    -0.1558     3.9154     3.9154     0.0000
 35   0     0.9201     1.0000     0.0799     0.9723     0.9723     0.0000
 36   0     0.9228     1.0000     0.0772     0.9793     0.9793     0.0000
 37   0     0.9055     1.0000     0.0945     0.9720     0.9720    -0.0000
 38   0     0.9173     1.0000     0.0827     0.9718     0.9718    -0.0000
 39   0     0.9424     1.0000     0.0576     0.9917     0.9917    -0.0000
 40   0     0.9386     1.0000     0.0614     0.9914     0.9914    -0.0000
 41   0     0.9221     1.0000     0.0779     0.9817     0.9817    -0.0000
 42   0     0.9214     1.0000     0.0786     0.9779     0.9779    -0.0000
 43   0     0.9244     1.0000     0.0756     0.9722     0.9722    -0.0000
 44   0     0.9279     1.0000     0.0721     0.9792     0.9792    -0.0000
 45   0     6.0780     6.0000    -0.0780     3.8808     3.8808     0.0000
 46   0     6.1848     6.0000    -0.1848     3.8948     3.8948     0.0000
 47   0     6.1706     6.0000    -0.1706     3.8746     3.8746     0.0000
 48   0     6.1681     6.0000    -0.1681     3.8503     3.8503     0.0000
 49   0     6.1721     6.0000    -0.1721     3.9264     3.9264     0.0000
 50   0     0.9488     1.0000     0.0512     0.9884     0.9884     0.0000
 51   0     0.9189     1.0000     0.0811     0.9854     0.9854     0.0000
 52   0     0.9080     1.0000     0.0920     0.9757     0.9757     0.0000
 53   0     0.9292     1.0000     0.0708     0.9735     0.9735     0.0000
 54   0     0.9258     1.0000     0.0742     0.9792     0.9792     0.0000
 55   0     0.9100     1.0000     0.0900     0.9784     0.9784    -0.0000
 56   0     0.9274     1.0000     0.0726     0.9755     0.9755     0.0000
 57   0     0.9198     1.0000     0.0802     0.9740     0.9740     0.0000
 58   0     0.9151     1.0000     0.0849     0.9773     0.9773     0.0000
 59   0     0.9238     1.0000     0.0762     0.9779     0.9779     0.0000
 60   0     6.1545     6.0000    -0.1545     3.8911     3.8911    -0.0000
 61   0     6.1378     6.0000    -0.1378     3.8413     3.8413    -0.0000
 62   0     6.2012     6.0000    -0.2012     3.9011     3.9011     0.0000
 63   0     6.1492     6.0000    -0.1492     3.8860     3.8860    -0.0000
 64   0     6.1651     6.0000    -0.1651     3.9293     3.9293     0.0000
 65   0     0.9189     1.0000     0.0811     0.9712     0.9712     0.0000
 66   0     0.9281     1.0000     0.0719     0.9811     0.9811    -0.0000
 67   0     0.9074     1.0000     0.0926     0.9795     0.9795     0.0000
 68   0     0.9464     1.0000     0.0536     0.9860     0.9860     0.0000
 69   0     0.9170     1.0000     0.0830     0.9782     0.9782    -0.0000
 70   0     0.9168     1.0000     0.0832     0.9725     0.9725    -0.0000
 71   0     0.9157     1.0000     0.0843     0.9819     0.9819     0.0000
 72   0     0.9188     1.0000     0.0812     0.9772     0.9772    -0.0000
 73   0     0.9054     1.0000     0.0946     0.9759     0.9759     0.0000
 74   0     0.9171     1.0000     0.0829     0.9763     0.9763     0.0000
 75   0     6.1509     6.0000    -0.1509     3.8836     3.8836     0.0000
 76   0     6.2106     6.0000    -0.2106     3.8890     3.8890    -0.0000
 77   0     6.1412     6.0000    -0.1412     3.9287     3.9287     0.0000
 78   0     6.1452     6.0000    -0.1452     3.8855     3.8855    -0.0000
 79   0     6.1703     6.0000    -0.1703     3.9168     3.9168     0.0000
 80   0     0.9065     1.0000     0.0935     0.9750     0.9750     0.0000
 81   0     0.9311     1.0000     0.0689     0.9741     0.9741    -0.0000
 82   0     0.9209     1.0000     0.0791     0.9711     0.9711     0.0000
 83   0     0.9143     1.0000     0.0857     0.9761     0.9761     0.0000
 84   0     0.9115     1.0000     0.0885     0.9751     0.9751     0.0000
 85   0     0.9285     1.0000     0.0715     0.9769     0.9769    -0.0000
 86   0     0.9150     1.0000     0.0850     0.9801     0.9801     0.0000
 87   0     0.9158     1.0000     0.0842     0.9788     0.9788     0.0000
 88   0     0.9235     1.0000     0.0765     0.9754     0.9754    -0.0000
 89   0     0.9136     1.0000     0.0864     0.9782     0.9782     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                0.958953
                0             6               4            6                0.979250
                0             6               5            1                1.001692
                0             6               6            1                0.994836
                1             6               2            6                0.999843
                1             6               7            1                0.989644
                1             6               8            1                0.992279
                2             6               3            6                0.945210
                2             6               9            1                0.986757
                2             6              10            1                0.993171
                3             6               4            6                0.978510
                3             6              11            1                0.998062
                3             6              12            1                0.990316
                4             6              13            1                0.991481
                4             6              14            1                0.988064
               15             6              16            6                0.946319
               15             6              19            6                0.979422
               15             6              20            1                0.997379
               15             6              21            1                0.992885
               16             6              17            6                0.971431
               16             6              22            1                1.001488
               16             6              23            1                0.979447
               17             6              18            6                0.975401
               17             6              24            1                0.995005
               17             6              25            1                0.984709
               18             6              19            6                0.979018
               18             6              26            1                0.987322
               18             6              27            1                0.995767
               19             6              28            1                0.985160
               19             6              29            1                0.995378
               30             6              31            6                0.961253
               30             6              34            6                0.968673
               30             6              35            1                0.994962
               30             6              36            1                0.986888
               31             6              32            6                0.978231
               31             6              37            1                0.988574
               31             6              38            1                0.992913
               32             6              33            6                0.972020
               32             6              39            1                0.992392
               32             6              40            1                1.001034
               33             6              34            6                0.979906
               33             6              41            1                0.991881
               33             6              42            1                0.994293
               34             6              43            1                0.992616
               34             6              44            1                1.000935
               45             6              46            6                0.964830
               45             6              49            6                0.980620
               45             6              50            1                0.994561
               45             6              51            1                0.984100
               46             6              47            6                0.969101
               46             6              52            1                0.986777
               46             6              53            1                0.998957
               47             6              48            6                0.948704
               47             6              54            1                0.996222
               47             6              55            1                0.989933
               48             6              49            6                0.966085
               48             6              56            1                0.997186
               48             6              57            1                0.992422
               49             6              58            1                0.991556
               49             6              59            1                0.991712
               60             6              61            6                0.942640
               60             6              64            6                0.978128
               60             6              65            1                1.002561
               60             6              66            1                0.998335
               61             6              62            6                0.965056
               61             6              67            1                0.983835
               61             6              68            1                1.006700
               62             6              63            6                0.957894
               62             6              69            1                0.997870
               62             6              70            1                1.001474
               63             6              64            6                0.981289
               63             6              71            1                0.996768
               63             6              72            1                0.993648
               64             6              73            1                0.992407
               64             6              74            1                0.993852
               75             6              76            6                0.955554
               75             6              79            6                0.982318
               75             6              80            1                0.989290
               75             6              81            1                0.993601
               76             6              77            6                0.982828
               76             6              82            1                0.987951
               76             6              83            1                0.995568
               77             6              78            6                0.987753
               77             6              84            1                0.984836
               77             6              85            1                0.988705
               78             6              79            6                0.965423
               78             6              86            1                0.986055
               78             6              87            1                0.982433
               79             6              88            1                1.000980
               79             6              89            1                0.988250
# -----------------------------------------------------------
$ 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     6.1880     6.0000    -0.1880     4.0002     3.6874     0.3128
  1   0     6.1467     6.0000    -0.1467     4.0157     3.7034     0.3123
  2   0     6.1166     6.0000    -0.1166     4.0002     3.6860     0.3142
  3   0     6.2244     6.0000    -0.2244     3.9938     3.6756     0.3182
  4   0     6.1236     6.0000    -0.1236     4.0172     3.7051     0.3121
  5   0     0.9226     1.0000     0.0774     0.9884     0.9380     0.0504
  6   0     0.9198     1.0000     0.0802     0.9838     0.9335     0.0503
  7   0     0.9227     1.0000     0.0773     0.9888     0.9366     0.0522
  8   0     0.9184     1.0000     0.0816     0.9857     0.9339     0.0518
  9   0     0.9129     1.0000     0.0871     0.9860     0.9344     0.0516
 10   0     0.9286     1.0000     0.0714     0.9919     0.9403     0.0516
 11   0     0.9298     1.0000     0.0702     0.9790     0.9247     0.0543
 12   0     0.9086     1.0000     0.0914     0.9783     0.9279     0.0504
 13   0     0.9234     1.0000     0.0766     0.9919     0.9399     0.0520
 14   0     0.9138     1.0000     0.0862     0.9870     0.9369     0.0501
 15   0     6.2144     6.0000    -0.2144     4.0011     3.6731     0.3280
 16   0     6.1116     6.0000    -0.1116     3.9467     3.6281     0.3186
 17   0     6.1942     6.0000    -0.1942     4.0280     3.7056     0.3224
 18   0     6.1696     6.0000    -0.1696     4.0097     3.6855     0.3242
 19   0     6.1427     6.0000    -0.1427     4.0259     3.7094     0.3165
 20   0     0.9181     1.0000     0.0819     0.9831     0.9306     0.0525
 21   0     0.9196     1.0000     0.0804     0.9822     0.9276     0.0546
 22   0     0.9623     1.0000     0.0377     1.0055     0.9487     0.0568
 23   0     0.9006     1.0000     0.0994     0.9811     0.9311     0.0500
 24   0     0.9167     1.0000     0.0833     0.9816     0.9301     0.0515
 25   0     0.9084     1.0000     0.0916     0.9858     0.9331     0.0527
 26   0     0.9049     1.0000     0.0951     0.9860     0.9338     0.0522
 27   0     0.9145     1.0000     0.0855     0.9856     0.9330     0.0526
 28   0     0.9085     1.0000     0.0915     0.9837     0.9329     0.0508
 29   0     0.9166     1.0000     0.0834     0.9916     0.9406     0.0510
 30   0     6.1840     6.0000    -0.1840     3.9906     3.6684     0.3222
 31   0     6.1786     6.0000    -0.1786     4.0093     3.6808     0.3285
 32   0     6.1322     6.0000    -0.1322     4.0137     3.6933     0.3204
 33   0     6.1363     6.0000    -0.1363     4.0247     3.7143     0.3104
 34   0     6.1638     6.0000    -0.1638     4.0216     3.7090     0.3126
 35   0     0.9158     1.0000     0.0842     0.9816     0.9272     0.0544
 36   0     0.9191     1.0000     0.0809     0.9896     0.9366     0.0530
 37   0     0.9018     1.0000     0.0982     0.9811     0.9293     0.0518
 38   0     0.9130     1.0000     0.0870     0.9810     0.9283     0.0527
 39   0     0.9390     1.0000     0.0610     1.0031     0.9482     0.0549
 40   0     0.9348     1.0000     0.0652     1.0015     0.9490     0.0525
 41   0     0.9182     1.0000     0.0818     0.9911     0.9404     0.0507
 42   0     0.9175     1.0000     0.0825     0.9873     0.9373     0.0500
 43   0     0.9206     1.0000     0.0794     0.9820     0.9305     0.0515
 44   0     0.9239     1.0000     0.0761     0.9888     0.9381     0.0507
 45   0     6.0858     6.0000    -0.0858     3.9834     3.6756     0.3078
 46   0     6.1924     6.0000    -0.1924     4.0049     3.6808     0.3241
 47   0     6.1779     6.0000    -0.1779     3.9842     3.6620     0.3222
 48   0     6.1758     6.0000    -0.1758     3.9605     3.6403     0.3202
 49   0     6.1799     6.0000    -0.1799     4.0341     3.7167     0.3174
 50   0     0.9446     1.0000     0.0554     0.9982     0.9457     0.0525
 51   0     0.9150     1.0000     0.0850     0.9946     0.9466     0.0480
 52   0     0.9043     1.0000     0.0957     0.9849     0.9354     0.0495
 53   0     0.9255     1.0000     0.0745     0.9837     0.9285     0.0552
 54   0     0.9220     1.0000     0.0780     0.9889     0.9371     0.0518
 55   0     0.9063     1.0000     0.0937     0.9875     0.9390     0.0485
 56   0     0.9236     1.0000     0.0764     0.9853     0.9322     0.0531
 57   0     0.9161     1.0000     0.0839     0.9836     0.9307     0.0529
 58   0     0.9112     1.0000     0.0888     0.9867     0.9377     0.0490
 59   0     0.9200     1.0000     0.0800     0.9875     0.9359     0.0516
 60   0     6.1626     6.0000    -0.1626     4.0012     3.6807     0.3205
 61   0     6.1453     6.0000    -0.1453     3.9515     3.6317     0.3198
 62   0     6.2089     6.0000    -0.2089     4.0129     3.6905     0.3224
 63   0     6.1565     6.0000    -0.1565     3.9942     3.6721     0.3221
 64   0     6.1728     6.0000    -0.1728     4.0372     3.7159     0.3213
 65   0     0.9147     1.0000     0.0853     0.9803     0.9271     0.0532
 66   0     0.9245     1.0000     0.0755     0.9913     0.9390     0.0523
 67   0     0.9035     1.0000     0.0965     0.9885     0.9388     0.0497
 68   0     0.9425     1.0000     0.0575     0.9965     0.9426     0.0539
 69   0     0.9131     1.0000     0.0869     0.9875     0.9381     0.0494
 70   0     0.9129     1.0000     0.0871     0.9819     0.9301     0.0518
 71   0     0.9121     1.0000     0.0879     0.9914     0.9422     0.0492
 72   0     0.9150     1.0000     0.0850     0.9867     0.9350     0.0517
 73   0     0.9017     1.0000     0.0983     0.9850     0.9348     0.0502
 74   0     0.9133     1.0000     0.0867     0.9856     0.9328     0.0528
 75   0     6.1594     6.0000    -0.1594     3.9934     3.6739     0.3195
 76   0     6.2180     6.0000    -0.2180     4.0008     3.6775     0.3233
 77   0     6.1490     6.0000    -0.1490     4.0358     3.7137     0.3221
 78   0     6.1528     6.0000    -0.1528     3.9941     3.6724     0.3217
 79   0     6.1782     6.0000    -0.1782     4.0256     3.7055     0.3201
 80   0     0.9028     1.0000     0.0972     0.9841     0.9349     0.0492
 81   0     0.9271     1.0000     0.0729     0.9838     0.9292     0.0546
 82   0     0.9168     1.0000     0.0832     0.9805     0.9266     0.0539
 83   0     0.9107     1.0000     0.0893     0.9860     0.9350     0.0510
 84   0     0.9075     1.0000     0.0925     0.9841     0.9318     0.0523
 85   0     0.9244     1.0000     0.0756     0.9866     0.9336     0.0530
 86   0     0.9111     1.0000     0.0889     0.9893     0.9359     0.0534
 87   0     0.9120     1.0000     0.0880     0.9881     0.9375     0.0506
 88   0     0.9195     1.0000     0.0805     0.9849     0.9328     0.0521
 89   0     0.9097     1.0000     0.0903     0.9875     0.9372     0.0503
      Bond orders larger than 0.1000000
           Atom A     A.N. of A          Atom B    A.N. of B              Bond order
                0             6               1            6                0.900436
                0             6               4            6                0.915504
                0             6               5            1                0.962067
                0             6               6            1                0.955384
                1             6               2            6                0.936142
                1             6               7            1                0.948440
                1             6               8            1                0.951195
                2             6               3            6                0.886226
                2             6               9            1                0.945809
                2             6              10            1                0.952743
                3             6               4            6                0.917986
                3             6              11            1                0.954647
                3             6              12            1                0.950219
                4             6              13            1                0.950448
                4             6              14            1                0.948741
               15             6              16            6                0.884049
               15             6              19            6                0.916866
               15             6              20            1                0.955748
               15             6              21            1                0.948546
               16             6              17            6                0.909340
               16             6              22            1                0.956449
               16             6              23            1                0.939632
               17             6              18            6                0.910932
               17             6              24            1                0.954177
               17             6              25            1                0.942982
               18             6              19            6                0.915216
               18             6              26            1                0.945807
               18             6              27            1                0.953956
               19             6              28            1                0.945007
               19             6              29            1                0.954873
               30             6              31            6                0.899004
               30             6              34            6                0.908780
               30             6              35            1                0.950912
               30             6              36            1                0.945639
               31             6              32            6                0.910668
               31             6              37            1                0.947191
               31             6              38            1                0.950493
               32             6              33            6                0.911164
               32             6              39            1                0.950106
               32             6              40            1                0.959758
               33             6              34            6                0.917519
               33             6              41            1                0.951751
               33             6              42            1                0.954841
               34             6              43            1                0.952170
               34             6              44            1                0.960929
               45             6              46            6                0.905670
               45             6              49            6                0.916901
               45             6              50            1                0.953107
               45             6              51            1                0.946913
               46             6              47            6                0.900244
               46             6              52            1                0.948060
               46             6              53            1                0.954920
               47             6              48            6                0.887553
               47             6              54            1                0.955337
               47             6              55            1                0.952019
               48             6              49            6                0.903424
               48             6              56            1                0.955065
               48             6              57            1                0.950528
               49             6              58            1                0.953349
               49             6              59            1                0.950987
               60             6              61            6                0.880585
               60             6              64            6                0.917187
               60             6              65            1                0.959198
               60             6              66            1                0.957529
               61             6              62            6                0.902626
               61             6              67            1                0.944399
               61             6              68            1                0.963973
               62             6              63            6                0.892990
               62             6              69            1                0.958940
               62             6              70            1                0.959860
               63             6              64            6                0.914838
               63             6              71            1                0.958173
               63             6              72            1                0.952579
               64             6              73            1                0.952563
               64             6              74            1                0.951540
               75             6              76            6                0.894411
               75             6              79            6                0.919161
               75             6              80            1                0.950630
               75             6              81            1                0.949977
               76             6              77            6                0.919293
               76             6              82            1                0.944685
               76             6              83            1                0.955274
               77             6              78            6                0.924000
               77             6              84            1                0.943097
               77             6              85            1                0.946719
               78             6              79            6                0.902025
               78             6              86            1                0.943687
               78             6              87            1                0.942811
               79             6              88            1                0.959444
               79             6              89            1                0.948833
# -----------------------------------------------------------
$ 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     6.2445     6.0000    -0.2445     3.9836     3.6746     0.3090
  1   0     6.1933     6.0000    -0.1933     3.9926     3.6844     0.3082
  2   0     6.1730     6.0000    -0.1730     3.9836     3.6732     0.3104
  3   0     6.2741     6.0000    -0.2741     3.9816     3.6678     0.3138
  4   0     6.1732     6.0000    -0.1732     3.9888     3.6806     0.3082
  5   0     0.8934     1.0000     0.1066     0.9785     0.9293     0.0492
  6   0     0.8922     1.0000     0.1078     0.9756     0.9264     0.0492
  7   0     0.8983     1.0000     0.1017     0.9817     0.9305     0.0512
  8   0     0.8949     1.0000     0.1051     0.9796     0.9288     0.0508
  9   0     0.8895     1.0000     0.1105     0.9798     0.9292     0.0506
 10   0     0.9030     1.0000     0.0970     0.9842     0.9337     0.0505
 11   0     0.8999     1.0000     0.1001     0.9698     0.9167     0.0531
 12   0     0.8808     1.0000     0.1192     0.9704     0.9213     0.0491
 13   0     0.8983     1.0000     0.1017     0.9852     0.9343     0.0509
 14   0     0.8915     1.0000     0.1085     0.9815     0.9324     0.0491
 15   0     6.2600     6.0000    -0.2600     3.9775     3.6541     0.3234
 16   0     6.1699     6.0000    -0.1699     3.9396     3.6253     0.3143
 17   0     6.2384     6.0000    -0.2384     4.0160     3.6979     0.3181
 18   0     6.2189     6.0000    -0.2189     3.9924     3.6722     0.3202
 19   0     6.1966     6.0000    -0.1966     4.0104     3.6978     0.3126
 20   0     0.8936     1.0000     0.1064     0.9755     0.9241     0.0514
 21   0     0.8878     1.0000     0.1122     0.9744     0.9213     0.0531
 22   0     0.9316     1.0000     0.0684     0.9944     0.9389     0.0555
 23   0     0.8780     1.0000     0.1220     0.9736     0.9246     0.0490
 24   0     0.8921     1.0000     0.1079     0.9753     0.9249     0.0504
 25   0     0.8841     1.0000     0.1159     0.9765     0.9249     0.0516
 26   0     0.8820     1.0000     0.1180     0.9778     0.9267     0.0511
 27   0     0.8910     1.0000     0.1090     0.9768     0.9252     0.0516
 28   0     0.8871     1.0000     0.1129     0.9779     0.9280     0.0499
 29   0     0.8906     1.0000     0.1094     0.9824     0.9325     0.0499
 30   0     6.2339     6.0000    -0.2339     3.9735     3.6558     0.3177
 31   0     6.2292     6.0000    -0.2292     3.9843     3.6600     0.3243
 32   0     6.1933     6.0000    -0.1933     3.9935     3.6771     0.3164
 33   0     6.1953     6.0000    -0.1953     4.0028     3.6962     0.3066
 34   0     6.2155     6.0000    -0.2155     3.9866     3.6780     0.3086
 35   0     0.8897     1.0000     0.1103     0.9730     0.9198     0.0532
 36   0     0.8908     1.0000     0.1092     0.9832     0.9316     0.0516
 37   0     0.8775     1.0000     0.1225     0.9786     0.9281     0.0505
 38   0     0.8904     1.0000     0.1096     0.9742     0.9226     0.0516
 39   0     0.9100     1.0000     0.0900     0.9980     0.9445     0.0535
 40   0     0.9038     1.0000     0.0962     0.9914     0.9402     0.0512
 41   0     0.8877     1.0000     0.1123     0.9824     0.9330     0.0494
 42   0     0.8920     1.0000     0.1080     0.9803     0.9313     0.0490
 43   0     0.8939     1.0000     0.1061     0.9757     0.9254     0.0503
 44   0     0.8952     1.0000     0.1048     0.9795     0.9300     0.0495
 45   0     6.1563     6.0000    -0.1563     3.9769     3.6729     0.3040
 46   0     6.2338     6.0000    -0.2338     3.9758     3.6559     0.3199
 47   0     6.2299     6.0000    -0.2299     3.9614     3.6430     0.3184
 48   0     6.2264     6.0000    -0.2264     3.9427     3.6266     0.3161
 49   0     6.2262     6.0000    -0.2262     3.9982     3.6846     0.3136
 50   0     0.9130     1.0000     0.0870     0.9910     0.9397     0.0513
 51   0     0.8908     1.0000     0.1092     0.9887     0.9417     0.0470
 52   0     0.8821     1.0000     0.1179     0.9801     0.9316     0.0485
 53   0     0.8977     1.0000     0.1023     0.9761     0.9221     0.0540
 54   0     0.8956     1.0000     0.1044     0.9801     0.9293     0.0508
 55   0     0.8820     1.0000     0.1180     0.9805     0.9330     0.0475
 56   0     0.8951     1.0000     0.1049     0.9765     0.9246     0.0519
 57   0     0.8902     1.0000     0.1098     0.9765     0.9247     0.0518
 58   0     0.8875     1.0000     0.1125     0.9807     0.9327     0.0480
 59   0     0.8936     1.0000     0.1064     0.9799     0.9295     0.0504
 60   0     6.2148     6.0000    -0.2148     3.9897     3.6734     0.3163
 61   0     6.2110     6.0000    -0.2110     3.9447     3.6289     0.3158
 62   0     6.2511     6.0000    -0.2511     3.9870     3.6687     0.3183
 63   0     6.2102     6.0000    -0.2102     3.9799     3.6614     0.3185
 64   0     6.2189     6.0000    -0.2189     4.0219     3.7047     0.3172
 65   0     0.8879     1.0000     0.1121     0.9716     0.9196     0.0520
 66   0     0.8997     1.0000     0.1003     0.9867     0.9356     0.0511
 67   0     0.8779     1.0000     0.1221     0.9818     0.9333     0.0485
 68   0     0.9103     1.0000     0.0897     0.9846     0.9322     0.0524
 69   0     0.8870     1.0000     0.1130     0.9795     0.9312     0.0483
 70   0     0.8866     1.0000     0.1134     0.9740     0.9234     0.0506
 71   0     0.8872     1.0000     0.1128     0.9820     0.9338     0.0482
 72   0     0.8902     1.0000     0.1098     0.9780     0.9273     0.0507
 73   0     0.8795     1.0000     0.1205     0.9777     0.9284     0.0493
 74   0     0.8893     1.0000     0.1107     0.9764     0.9245     0.0519
 75   0     6.2083     6.0000    -0.2083     3.9771     3.6618     0.3153
 76   0     6.2680     6.0000    -0.2680     3.9951     3.6762     0.3189
 77   0     6.1935     6.0000    -0.1935     4.0184     3.7006     0.3178
 78   0     6.2014     6.0000    -0.2014     3.9869     3.6693     0.3176
 79   0     6.2249     6.0000    -0.2249     4.0032     3.6871     0.3161
 80   0     0.8803     1.0000     0.1197     0.9782     0.9300     0.0482
 81   0     0.9008     1.0000     0.0992     0.9741     0.9206     0.0535
 82   0     0.8917     1.0000     0.1083     0.9720     0.9192     0.0528
 83   0     0.8819     1.0000     0.1181     0.9747     0.9249     0.0498
 84   0     0.8879     1.0000     0.1121     0.9779     0.9265     0.0514
 85   0     0.9001     1.0000     0.0999     0.9832     0.9314     0.0518
 86   0     0.8873     1.0000     0.1127     0.9802     0.9278     0.0524
 87   0     0.8901     1.0000     0.1099     0.9817     0.9321     0.0496
 88   0     0.8954     1.0000     0.1046     0.9757     0.9246     0.0511
 89   0     0.8868     1.0000     0.1132     0.9794     0.9302     0.0492
      Bond orders larger than 0.1000000
           Atom A     A.N. of A          Atom B    A.N. of B              Bond order
                0             6               1            6                0.908465
                0             6               4            6                0.919099
                0             6               5            1                0.948724
                0             6               6            1                0.943514
                1             6               2            6                0.942081
                1             6               7            1                0.935494
                1             6               8            1                0.939386
                2             6               3            6                0.897863
                2             6               9            1                0.934321
                2             6              10            1                0.939848
                3             6               4            6                0.923562
                3             6              11            1                0.941532
                3             6              12            1                0.936762
                4             6              13            1                0.938464
                4             6              14            1                0.937433
               15             6              16            6                0.890790
               15             6              19            6                0.924153
               15             6              20            1                0.942360
               15             6              21            1                0.934474
               16             6              17            6                0.921125
               16             6              22            1                0.941840
               16             6              23            1                0.929718
               17             6              18            6                0.920660
               17             6              24            1                0.942271
               17             6              25            1                0.928981
               18             6              19            6                0.922183
               18             6              26            1                0.932324
               18             6              27            1                0.938820
               19             6              28            1                0.933359
               19             6              29            1                0.943309
               30             6              31            6                0.908456
               30             6              34            6                0.914582
               30             6              35            1                0.935797
               30             6              36            1                0.934426
               31             6              32            6                0.911051
               31             6              37            1                0.935602
               31             6              38            1                0.935752
               32             6              33            6                0.920509
               32             6              39            1                0.936918
               32             6              40            1                0.947231
               33             6              34            6                0.917947
               33             6              41            1                0.939995
               33             6              42            1                0.943618
               34             6              43            1                0.938834
               34             6              44            1                0.947770
               45             6              46            6                0.918058
               45             6              49            6                0.916808
               45             6              50            1                0.943521
               45             6              51            1                0.939069
               46             6              47            6                0.898764
               46             6              52            1                0.938369
               46             6              53            1                0.942353
               47             6              48            6                0.894465
               47             6              54            1                0.942697
               47             6              55            1                0.943672
               48             6              49            6                0.909366
               48             6              56            1                0.943120
               48             6              57            1                0.938830
               49             6              58            1                0.942631
               49             6              59            1                0.939612
               60             6              61            6                0.891731
               60             6              64            6                0.930373
               60             6              65            1                0.943922
               60             6              66            1                0.941827
               61             6              62            6                0.907230
               61             6              67            1                0.933713
               61             6              68            1                0.952064
               62             6              63            6                0.899774
               62             6              69            1                0.946932
               62             6              70            1                0.946309
               63             6              64            6                0.919556
               63             6              71            1                0.946459
               63             6              72            1                0.941532
               64             6              73            1                0.939233
               64             6              74            1                0.937225
               75             6              76            6                0.905768
               75             6              79            6                0.926611
               75             6              80            1                0.938890
               75             6              81            1                0.933780
               76             6              77            6                0.930354
               76             6              82            1                0.930936
               76             6              83            1                0.941963
               77             6              78            6                0.934651
               77             6              84            1                0.927957
               77             6              85            1                0.934065
               78             6              79            6                0.911392
               78             6              86            1                0.929977
               78             6              87            1                0.932069
               79             6              88            1                0.942745
               79             6              89            1                0.936507
# -----------------------------------------------------------
$ MP2_Energies
   description: The MP2 energies
   geom. index: 1
   prop. index: 1
        Reference Energy:      -1171.2276371090
        Correlation Energy:       -5.0524668280
        Total MP2 Energy:      -1176.2801039370
# -----------------------------------------------------------
$ 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) :        0.1514435674
        Electronic Contribution:
                  0    
      0       0.392610
      1       0.357633
      2       0.372250
        Nuclear Contribution:
                  0    
      0      -0.345436
      1      -0.393636
      2      -0.377569
        Total Dipole moment:
                  0    
      0       0.047174
      1      -0.036003
      2      -0.005319
# -----------------------------------------------------------
$ 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) :        0.1508304892
        Electronic Contribution:
                  0    
      0       0.391999
      1       0.357160
      2       0.372810
        Nuclear Contribution:
                  0    
      0      -0.345436
      1      -0.393636
      2      -0.377569
        Total Dipole moment:
                  0    
      0       0.046563
      1      -0.036476
      2      -0.004759
# -----------------------------------------------------------
$ 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) :        0.1180663136
        Electronic Contribution:
                  0    
      0       0.374628
      1       0.357726
      2       0.373587
        Nuclear Contribution:
                  0    
      0      -0.345436
      1      -0.393636
      2      -0.377569
        Total Dipole moment:
                  0    
      0       0.029192
      1      -0.035910
      2      -0.003983
# -------------------------------------------------------------
----------------------- !GEOMETRIES! ------------------------
# -------------------------------------------------------------
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    90 
    Geometry Index:     1 
    Coordinates:
               0 C     19.230000000000   17.590000000000   14.220000000000
               1 C     18.070000000000   17.700000000000   15.110000000000
               2 C     18.090000000000   19.120000000000   15.740000000000
               3 C     19.320000000000   19.820000000000   15.290000000000
               4 C     19.850000000000   19.020000000000   14.140000000000
               5 H     18.930000000000   17.190000000000   13.290000000000
               6 H     19.890000000000   16.820000000000   14.520000000000
               7 H     18.190000000000   16.960000000000   15.910000000000
               8 H     17.190000000000   17.520000000000   14.480000000000
               9 H     18.050000000000   19.090000000000   16.840000000000
              10 H     17.320000000000   19.730000000000   15.310000000000
              11 H     20.080000000000   19.840000000000   16.110000000000
              12 H     19.210000000000   20.870000000000   15.090000000000
              13 H     20.910000000000   18.970000000000   14.350000000000
              14 H     19.570000000000   19.400000000000   13.180000000000
              15 C     18.070000000000   26.410000000000   17.720000000000
              16 C     18.220000000000   25.290000000000   16.690000000000
              17 C     17.460000000000   24.070000000000   17.210000000000
              18 C     16.690000000000   24.570000000000   18.480000000000
              19 C     17.380000000000   25.880000000000   18.980000000000
              20 H     17.440000000000   27.240000000000   17.390000000000
              21 H     19.110000000000   26.840000000000   17.870000000000
              22 H     19.310000000000   25.050000000000   16.720000000000
              23 H     18.000000000000   25.700000000000   15.720000000000
              24 H     18.150000000000   23.290000000000   17.480000000000
              25 H     16.850000000000   23.620000000000   16.400000000000
              26 H     16.600000000000   23.750000000000   19.220000000000
              27 H     15.670000000000   24.820000000000   18.160000000000
              28 H     18.100000000000   25.710000000000   19.780000000000
              29 H     16.600000000000   26.580000000000   19.260000000000
              30 C     21.400000000000   22.740000000000   16.010000000000
              31 C     21.610000000000   24.010000000000   15.180000000000
              32 C     22.920000000000   24.690000000000   15.750000000000
              33 C     23.390000000000   23.830000000000   16.910000000000
              34 C     22.320000000000   22.790000000000   17.190000000000
              35 H     21.740000000000   21.860000000000   15.380000000000
              36 H     20.360000000000   22.590000000000   16.300000000000
              37 H     20.770000000000   24.710000000000   15.230000000000
              38 H     21.820000000000   23.690000000000   14.140000000000
              39 H     22.670000000000   25.740000000000   15.950000000000
              40 H     23.590000000000   24.690000000000   14.920000000000
              41 H     23.560000000000   24.430000000000   17.780000000000
              42 H     24.240000000000   23.230000000000   16.720000000000
              43 H     21.850000000000   23.010000000000   18.130000000000
              44 H     22.770000000000   21.840000000000   17.350000000000
              45 C     25.760000000000   23.510000000000   12.300000000000
              46 C     26.390000000000   24.840000000000   12.160000000000
              47 C     26.070000000000   25.500000000000   10.700000000000
              48 C     25.400000000000   24.350000000000    9.970000000000
              49 C     25.280000000000   23.100000000000   10.880000000000
              50 H     24.870000000000   23.710000000000   12.890000000000
              51 H     26.460000000000   22.850000000000   12.690000000000
              52 H     27.430000000000   24.890000000000   12.380000000000
              53 H     25.820000000000   25.540000000000   12.810000000000
              54 H     26.980000000000   25.690000000000   10.150000000000
              55 H     25.490000000000   26.370000000000   10.670000000000
              56 H     26.010000000000   24.090000000000    9.100000000000
              57 H     24.440000000000   24.690000000000    9.540000000000
              58 H     25.850000000000   22.280000000000   10.550000000000
              59 H     24.230000000000   22.840000000000   10.870000000000
              60 C     22.730000000000   29.000000000000   15.980000000000
              61 C     21.560000000000   28.530000000000   16.870000000000
              62 C     20.410000000000   29.540000000000   16.740000000000
              63 C     20.890000000000   30.670000000000   15.740000000000
              64 C     22.400000000000   30.330000000000   15.320000000000
              65 H     22.840000000000   28.140000000000   15.290000000000
              66 H     23.700000000000   29.080000000000   16.410000000000
              67 H     21.760000000000   28.280000000000   17.880000000000
              68 H     21.200000000000   27.630000000000   16.400000000000
              69 H     20.120000000000   29.880000000000   17.690000000000
              70 H     19.510000000000   29.070000000000   16.350000000000
              71 H     20.780000000000   31.590000000000   16.220000000000
              72 H     20.190000000000   30.660000000000   14.910000000000
              73 H     23.000000000000   31.190000000000   15.580000000000
              74 H     22.470000000000   30.210000000000   14.220000000000
              75 C     25.350000000000   26.590000000000   19.890000000000
              76 C     24.420000000000   27.600000000000   19.230000000000
              77 C     25.180000000000   28.940000000000   19.240000000000
              78 C     26.690000000000   28.630000000000   19.390000000000
              79 C     26.600000000000   27.380000000000   20.310000000000
              80 H     25.560000000000   25.710000000000   19.340000000000
              81 H     24.850000000000   26.270000000000   20.840000000000
              82 H     23.440000000000   27.680000000000   19.770000000000
              83 H     24.140000000000   27.300000000000   18.250000000000
              84 H     24.850000000000   29.560000000000   20.110000000000
              85 H     25.020000000000   29.350000000000   18.240000000000
              86 H     27.230000000000   29.450000000000   19.950000000000
              87 H     27.180000000000   28.370000000000   18.460000000000
              88 H     26.450000000000   27.700000000000   21.340000000000
              89 H     27.460000000000   26.740000000000   20.330000000000
