-------------------------------------------------------------
----------------------- !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:    -1171.2041374266
# -----------------------------------------------------------
$ 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     6.1712     6.0000    -0.1712     3.9359     3.9359    -0.0000
  1   0     6.0976     6.0000    -0.0976     3.8879     3.8879    -0.0000
  2   0     6.1739     6.0000    -0.1739     3.9498     3.9498    -0.0000
  3   0     6.1427     6.0000    -0.1427     3.8864     3.8864    -0.0000
  4   0     6.1420     6.0000    -0.1420     3.9151     3.9151    -0.0000
  5   0     0.9248     1.0000     0.0752     0.9744     0.9744    -0.0000
  6   0     0.9541     1.0000     0.0459     0.9903     0.9903    -0.0000
  7   0     0.9255     1.0000     0.0745     0.9784     0.9784    -0.0000
  8   0     0.9291     1.0000     0.0709     0.9840     0.9840    -0.0000
  9   0     0.9161     1.0000     0.0839     0.9769     0.9769    -0.0000
 10   0     0.9293     1.0000     0.0707     0.9789     0.9789    -0.0000
 11   0     0.9048     1.0000     0.0952     0.9743     0.9743    -0.0000
 12   0     0.9507     1.0000     0.0493     0.9956     0.9956    -0.0000
 13   0     0.9151     1.0000     0.0849     0.9780     0.9780    -0.0000
 14   0     0.9292     1.0000     0.0708     0.9748     0.9748    -0.0000
 15   0     6.1478     6.0000    -0.1478     3.8487     3.8487    -0.0000
 16   0     6.1755     6.0000    -0.1755     3.8650     3.8650    -0.0000
 17   0     6.1493     6.0000    -0.1493     3.9081     3.9081    -0.0000
 18   0     6.1702     6.0000    -0.1702     3.8878     3.8878    -0.0000
 19   0     6.1505     6.0000    -0.1505     3.8831     3.8831    -0.0000
 20   0     0.9261     1.0000     0.0739     0.9749     0.9749    -0.0000
 21   0     0.9216     1.0000     0.0784     0.9694     0.9694     0.0000
 22   0     0.9362     1.0000     0.0638     0.9807     0.9807    -0.0000
 23   0     0.9115     1.0000     0.0885     0.9731     0.9731    -0.0000
 24   0     0.9043     1.0000     0.0957     0.9748     0.9748    -0.0000
 25   0     0.9151     1.0000     0.0849     0.9809     0.9809    -0.0000
 26   0     0.9173     1.0000     0.0827     0.9759     0.9759    -0.0000
 27   0     0.9239     1.0000     0.0761     0.9795     0.9795     0.0000
 28   0     0.9184     1.0000     0.0816     0.9797     0.9797    -0.0000
 29   0     0.9212     1.0000     0.0788     0.9770     0.9770    -0.0000
 30   0     6.1555     6.0000    -0.1555     3.9154     3.9154    -0.0000
 31   0     6.1693     6.0000    -0.1693     3.9131     3.9131    -0.0000
 32   0     6.1842     6.0000    -0.1842     3.9047     3.9047     0.0000
 33   0     6.0931     6.0000    -0.0931     3.8567     3.8567    -0.0000
 34   0     6.1616     6.0000    -0.1616     3.9214     3.9214    -0.0000
 35   0     0.9287     1.0000     0.0713     0.9722     0.9722    -0.0000
 36   0     0.9198     1.0000     0.0802     0.9829     0.9829     0.0000
 37   0     0.9155     1.0000     0.0845     0.9730     0.9730    -0.0000
 38   0     0.9154     1.0000     0.0846     0.9776     0.9776    -0.0000
 39   0     0.9178     1.0000     0.0822     0.9751     0.9751    -0.0000
 40   0     0.9064     1.0000     0.0936     0.9685     0.9685     0.0000
 41   0     0.9075     1.0000     0.0925     0.9726     0.9726     0.0000
 42   0     1.0051     1.0000    -0.0051     1.0022     1.0022    -0.0000
 43   0     0.9171     1.0000     0.0829     0.9745     0.9745    -0.0000
 44   0     0.9123     1.0000     0.0877     0.9743     0.9743    -0.0000
 45   0     6.2076     6.0000    -0.2076     3.9076     3.9076     0.0000
 46   0     6.1190     6.0000    -0.1190     3.8825     3.8825     0.0000
 47   0     6.1659     6.0000    -0.1659     3.8988     3.8988    -0.0000
 48   0     6.1798     6.0000    -0.1798     3.8639     3.8639    -0.0000
 49   0     6.1282     6.0000    -0.1282     3.8911     3.8911     0.0000
 50   0     0.9227     1.0000     0.0773     0.9767     0.9767     0.0000
 51   0     0.9119     1.0000     0.0881     0.9740     0.9740     0.0000
 52   0     0.9301     1.0000     0.0699     0.9822     0.9822     0.0000
 53   0     0.9101     1.0000     0.0899     0.9781     0.9781     0.0000
 54   0     0.9280     1.0000     0.0720     0.9794     0.9794     0.0000
 55   0     0.9214     1.0000     0.0786     0.9761     0.9761    -0.0000
 56   0     0.9174     1.0000     0.0826     0.9775     0.9775     0.0000
 57   0     0.9187     1.0000     0.0813     0.9769     0.9769     0.0000
 58   0     0.9192     1.0000     0.0808     0.9814     0.9814     0.0000
 59   0     0.9145     1.0000     0.0855     0.9770     0.9770     0.0000
 60   0     6.1821     6.0000    -0.1821     3.8754     3.8754    -0.0000
 61   0     6.1570     6.0000    -0.1570     3.8976     3.8976    -0.0000
 62   0     6.1485     6.0000    -0.1485     3.9009     3.9009    -0.0000
 63   0     6.1598     6.0000    -0.1598     3.8784     3.8784    -0.0000
 64   0     6.1999     6.0000    -0.1999     3.8708     3.8708    -0.0000
 65   0     0.9072     1.0000     0.0928     0.9744     0.9744    -0.0000
 66   0     0.9194     1.0000     0.0806     0.9761     0.9761    -0.0000
 67   0     0.9015     1.0000     0.0985     0.9758     0.9758     0.0000
 68   0     0.9244     1.0000     0.0756     0.9763     0.9763    -0.0000
 69   0     0.9076     1.0000     0.0924     0.9723     0.9723    -0.0000
 70   0     0.9279     1.0000     0.0721     0.9775     0.9775    -0.0000
 71   0     0.9133     1.0000     0.0867     0.9755     0.9755     0.0000
 72   0     0.9174     1.0000     0.0826     0.9750     0.9750    -0.0000
 73   0     0.9234     1.0000     0.0766     0.9825     0.9825    -0.0000
 74   0     0.9112     1.0000     0.0888     0.9734     0.9734     0.0000
 75   0     6.1351     6.0000    -0.1351     3.9007     3.9007    -0.0000
 76   0     6.1792     6.0000    -0.1792     3.8974     3.8974    -0.0000
 77   0     6.1834     6.0000    -0.1834     3.8773     3.8773    -0.0000
 78   0     6.1594     6.0000    -0.1594     3.8885     3.8885    -0.0000
 79   0     6.1751     6.0000    -0.1751     3.8988     3.8988     0.0000
 80   0     0.9138     1.0000     0.0862     0.9733     0.9733     0.0000
 81   0     0.9150     1.0000     0.0850     0.9778     0.9778     0.0000
 82   0     0.9204     1.0000     0.0796     0.9843     0.9843    -0.0000
 83   0     0.9127     1.0000     0.0873     0.9784     0.9784    -0.0000
 84   0     0.9261     1.0000     0.0739     0.9762     0.9762    -0.0000
 85   0     0.9055     1.0000     0.0945     0.9748     0.9748    -0.0000
 86   0     0.9150     1.0000     0.0850     0.9768     0.9768    -0.0000
 87   0     0.9188     1.0000     0.0812     0.9744     0.9744    -0.0000
 88   0     0.9117     1.0000     0.0883     0.9725     0.9725    -0.0000
 89   0     0.9298     1.0000     0.0702     0.9744     0.9744     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                0.960449
                0             6               4            6                0.991497
                0             6               5            1                0.999281
                0             6               6            1                1.000048
                1             6               2            6                0.991172
                1             6               7            1                0.990671
                1             6               8            1                0.994709
                2             6               3            6                0.963533
                2             6               9            1                0.994038
                2             6              10            1                1.006136
                3             6               4            6                0.975439
                3             6              11            1                0.978742
                3             6              12            1                1.003950
                4             6              13            1                0.988150
                4             6              14            1                0.993546
               15             6              16            6                0.949722
               15             6              19            6                0.958421
               15             6              20            1                0.990270
               15             6              21            1                0.997776
               16             6              17            6                0.968807
               16             6              22            1                1.002610
               16             6              23            1                0.989632
               17             6              18            6                0.974778
               17             6              24            1                0.979616
               17             6              25            1                0.995810
               18             6              19            6                0.958200
               18             6              26            1                0.989834
               18             6              27            1                1.004890
               19             6              28            1                0.993919
               19             6              29            1                1.000372
               30             6              31            6                0.977923
               30             6              34            6                0.986504
               30             6              35            1                0.986189
               30             6              36            1                0.995388
               31             6              32            6                0.980463
               31             6              37            1                0.985967
               31             6              38            1                0.992137
               32             6              33            6                0.954308
               32             6              39            1                0.991446
               32             6              40            1                0.988464
               33             6              34            6                0.977726
               33             6              41            1                0.990778
               33             6              42            1                0.997015
               34             6              43            1                0.986464
               34             6              44            1                0.983390
               45             6              46            6                0.964906
               45             6              49            6                0.975524
               45             6              50            1                0.989271
               45             6              51            1                0.995020
               46             6              47            6                0.976651
               46             6              52            1                0.998985
               46             6              53            1                0.989030
               47             6              48            6                0.966465
               47             6              54            1                0.996952
               47             6              55            1                0.985356
               48             6              49            6                0.962726
               48             6              56            1                0.993499
               48             6              57            1                0.988011
               49             6              58            1                0.995628
               49             6              59            1                0.992241
               60             6              61            6                0.968192
               60             6              64            6                0.961717
               60             6              65            1                0.985922
               60             6              66            1                0.988709
               61             6              62            6                0.973144
               61             6              67            1                0.979064
               61             6              68            1                1.000618
               62             6              63            6                0.974567
               62             6              69            1                0.978026
               62             6              70            1                0.998097
               63             6              64            6                0.955448
               63             6              71            1                0.987566
               63             6              72            1                0.993693
               64             6              73            1                0.996681
               64             6              74            1                0.988067
               75             6              76            6                0.972256
               75             6              79            6                0.978467
               75             6              80            1                0.990298
               75             6              81            1                0.987889
               76             6              77            6                0.963550
               76             6              82            1                0.991771
               76             6              83            1                0.990451
               77             6              78            6                0.966182
               77             6              84            1                0.999153
               77             6              85            1                0.987636
               78             6              79            6                0.971960
               78             6              86            1                0.993504
               78             6              87            1                0.987281
               79             6              88            1                0.989456
               79             6              89            1                0.996192
# -----------------------------------------------------------
$ 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     6.1785     6.0000    -0.1785     4.0441     3.7186     0.3255
  1   0     6.1050     6.0000    -0.1050     3.9907     3.6846     0.3061
  2   0     6.1823     6.0000    -0.1823     4.0588     3.7377     0.3211
  3   0     6.1502     6.0000    -0.1502     3.9948     3.6737     0.3211
  4   0     6.1501     6.0000    -0.1501     4.0229     3.7021     0.3208
  5   0     0.9206     1.0000     0.0794     0.9838     0.9301     0.0537
  6   0     0.9508     1.0000     0.0492     1.0015     0.9469     0.0546
  7   0     0.9216     1.0000     0.0784     0.9881     0.9383     0.0498
  8   0     0.9252     1.0000     0.0748     0.9934     0.9411     0.0523
  9   0     0.9123     1.0000     0.0877     0.9863     0.9334     0.0529
 10   0     0.9253     1.0000     0.0747     0.9885     0.9374     0.0511
 11   0     0.9009     1.0000     0.0991     0.9832     0.9321     0.0511
 12   0     0.9468     1.0000     0.0532     1.0060     0.9527     0.0533
 13   0     0.9112     1.0000     0.0888     0.9873     0.9358     0.0515
 14   0     0.9252     1.0000     0.0748     0.9845     0.9298     0.0547
 15   0     6.1564     6.0000    -0.1564     3.9589     3.6394     0.3195
 16   0     6.1823     6.0000    -0.1823     3.9742     3.6556     0.3186
 17   0     6.1575     6.0000    -0.1575     4.0172     3.6943     0.3229
 18   0     6.1778     6.0000    -0.1778     3.9970     3.6799     0.3171
 19   0     6.1579     6.0000    -0.1579     3.9899     3.6787     0.3112
 20   0     0.9220     1.0000     0.0780     0.9845     0.9319     0.0526
 21   0     0.9174     1.0000     0.0826     0.9788     0.9269     0.0519
 22   0     0.9326     1.0000     0.0674     0.9914     0.9390     0.0524
 23   0     0.9076     1.0000     0.0924     0.9822     0.9294     0.0528
 24   0     0.9005     1.0000     0.0995     0.9837     0.9311     0.0526
 25   0     0.9111     1.0000     0.0889     0.9900     0.9396     0.0504
 26   0     0.9137     1.0000     0.0863     0.9856     0.9340     0.0516
 27   0     0.9199     1.0000     0.0801     0.9890     0.9398     0.0492
 28   0     0.9146     1.0000     0.0854     0.9891     0.9380     0.0511
 29   0     0.9172     1.0000     0.0828     0.9864     0.9359     0.0505
 30   0     6.1635     6.0000    -0.1635     4.0235     3.7031     0.3204
 31   0     6.1775     6.0000    -0.1775     4.0226     3.7035     0.3191
 32   0     6.1920     6.0000    -0.1920     4.0148     3.6961     0.3187
 33   0     6.0998     6.0000    -0.0998     3.9600     3.6375     0.3225
 34   0     6.1695     6.0000    -0.1695     4.0294     3.7102     0.3192
 35   0     0.9247     1.0000     0.0753     0.9820     0.9269     0.0551
 36   0     0.9157     1.0000     0.0843     0.9921     0.9418     0.0503
 37   0     0.9114     1.0000     0.0886     0.9821     0.9291     0.0530
 38   0     0.9113     1.0000     0.0887     0.9867     0.9342     0.0525
 39   0     0.9138     1.0000     0.0862     0.9846     0.9328     0.0518
 40   0     0.9029     1.0000     0.0971     0.9780     0.9276     0.0504
 41   0     0.9035     1.0000     0.0965     0.9815     0.9264     0.0551
 42   0     1.0030     1.0000    -0.0030     1.0176     0.9563     0.0613
 43   0     0.9131     1.0000     0.0869     0.9839     0.9311     0.0528
 44   0     0.9083     1.0000     0.0917     0.9833     0.9299     0.0534
 45   0     6.2155     6.0000    -0.2155     4.0184     3.6961     0.3223
 46   0     6.1266     6.0000    -0.1266     3.9885     3.6724     0.3161
 47   0     6.1742     6.0000    -0.1742     4.0095     3.6864     0.3231
 48   0     6.1873     6.0000    -0.1873     3.9757     3.6574     0.3183
 49   0     6.1361     6.0000    -0.1361     3.9987     3.6787     0.3200
 50   0     0.9190     1.0000     0.0810     0.9864     0.9318     0.0546
 51   0     0.9080     1.0000     0.0920     0.9831     0.9332     0.0499
 52   0     0.9262     1.0000     0.0738     0.9920     0.9403     0.0517
 53   0     0.9062     1.0000     0.0938     0.9872     0.9379     0.0493
 54   0     0.9238     1.0000     0.0762     0.9889     0.9356     0.0533
 55   0     0.9175     1.0000     0.0825     0.9856     0.9333     0.0523
 56   0     0.9133     1.0000     0.0867     0.9867     0.9380     0.0487
 57   0     0.9146     1.0000     0.0854     0.9861     0.9333     0.0528
 58   0     0.9154     1.0000     0.0846     0.9909     0.9392     0.0517
 59   0     0.9107     1.0000     0.0893     0.9863     0.9332     0.0531
 60   0     6.1894     6.0000    -0.1894     3.9876     3.6555     0.3321
 61   0     6.1645     6.0000    -0.1645     4.0063     3.6818     0.3245
 62   0     6.1563     6.0000    -0.1563     4.0083     3.6906     0.3177
 63   0     6.1670     6.0000    -0.1670     3.9868     3.6633     0.3235
 64   0     6.2074     6.0000    -0.2074     3.9848     3.6472     0.3376
 65   0     0.9034     1.0000     0.0966     0.9835     0.9308     0.0527
 66   0     0.9158     1.0000     0.0842     0.9862     0.9323     0.0539
 67   0     0.8977     1.0000     0.1023     0.9847     0.9322     0.0525
 68   0     0.9206     1.0000     0.0794     0.9862     0.9327     0.0535
 69   0     0.9040     1.0000     0.0960     0.9816     0.9294     0.0522
 70   0     0.9239     1.0000     0.0761     0.9870     0.9350     0.0520
 71   0     0.9096     1.0000     0.0904     0.9849     0.9300     0.0549
 72   0     0.9135     1.0000     0.0865     0.9845     0.9329     0.0516
 73   0     0.9198     1.0000     0.0802     0.9925     0.9385     0.0540
 74   0     0.9075     1.0000     0.0925     0.9828     0.9284     0.0544
 75   0     6.1432     6.0000    -0.1432     4.0084     3.6885     0.3199
 76   0     6.1858     6.0000    -0.1858     4.0064     3.6825     0.3239
 77   0     6.1909     6.0000    -0.1909     3.9900     3.6630     0.3270
 78   0     6.1673     6.0000    -0.1673     3.9974     3.6734     0.3240
 79   0     6.1824     6.0000    -0.1824     4.0078     3.6892     0.3186
 80   0     0.9100     1.0000     0.0900     0.9826     0.9297     0.0529
 81   0     0.9111     1.0000     0.0889     0.9870     0.9351     0.0519
 82   0     0.9170     1.0000     0.0830     0.9945     0.9403     0.0542
 83   0     0.9089     1.0000     0.0911     0.9876     0.9375     0.0501
 84   0     0.9224     1.0000     0.0776     0.9862     0.9326     0.0536
 85   0     0.9017     1.0000     0.0983     0.9840     0.9341     0.0499
 86   0     0.9112     1.0000     0.0888     0.9859     0.9330     0.0529
 87   0     0.9151     1.0000     0.0849     0.9839     0.9311     0.0528
 88   0     0.9079     1.0000     0.0921     0.9819     0.9317     0.0502
 89   0     0.9259     1.0000     0.0741     0.9844     0.9295     0.0549
      Bond orders larger than 0.1000000
           Atom A     A.N. of A          Atom B    A.N. of B              Bond order
                0             6               1            6                0.898727
                0             6               4            6                0.924955
                0             6               5            1                0.955714
                0             6               6            1                0.957848
                1             6               2            6                0.933037
                1             6               7            1                0.951960
                1             6               8            1                0.953167
                2             6               3            6                0.895998
                2             6               9            1                0.951801
                2             6              10            1                0.965453
                3             6               4            6                0.916440
                3             6              11            1                0.937899
                3             6              12            1                0.962021
                4             6              13            1                0.947359
                4             6              14            1                0.949494
               15             6              16            6                0.888011
               15             6              19            6                0.897592
               15             6              20            1                0.948474
               15             6              21            1                0.956000
               16             6              17            6                0.906637
               16             6              22            1                0.961805
               16             6              23            1                0.947508
               17             6              18            6                0.909555
               17             6              24            1                0.937625
               17             6              25            1                0.955755
               18             6              19            6                0.898132
               18             6              26            1                0.949378
               18             6              27            1                0.966020
               19             6              28            1                0.953511
               19             6              29            1                0.960619
               30             6              31            6                0.914861
               30             6              34            6                0.924276
               30             6              35            1                0.942436
               30             6              36            1                0.955834
               31             6              32            6                0.922212
               31             6              37            1                0.943739
               31             6              38            1                0.950022
               32             6              33            6                0.888230
               32             6              39            1                0.950456
               32             6              40            1                0.948867
               33             6              34            6                0.917308
               33             6              41            1                0.945816
               33             6              42            1                0.951995
               34             6              43            1                0.944826
               34             6              44            1                0.940659
               45             6              46            6                0.902456
               45             6              49            6                0.913268
               45             6              50            1                0.945855
               45             6              51            1                0.955411
               46             6              47            6                0.911580
               46             6              52            1                0.958139
               46             6              53            1                0.950299
               47             6              48            6                0.906903
               47             6              54            1                0.954206
               47             6              55            1                0.943957
               48             6              49            6                0.899530
               48             6              56            1                0.955002
               48             6              57            1                0.945781
               49             6              58            1                0.954607
               49             6              59            1                0.949658
               60             6              61            6                0.903543
               60             6              64            6                0.894456
               60             6              65            1                0.943908
               60             6              66            1                0.946257
               61             6              62            6                0.910439
               61             6              67            1                0.937294
               61             6              68            1                0.957970
               62             6              63            6                0.913801
               62             6              69            1                0.936825
               62             6              70            1                0.956665
               63             6              64            6                0.889013
               63             6              71            1                0.943616
               63             6              72            1                0.952797
               64             6              73            1                0.953836
               64             6              74            1                0.944326
               75             6              76            6                0.908530
               75             6              79            6                0.917390
               75             6              80            1                0.948038
               75             6              81            1                0.946662
               76             6              77            6                0.898787
               76             6              82            1                0.948989
               76             6              83            1                0.950846
               77             6              78            6                0.901444
               77             6              84            1                0.956522
               77             6              85            1                0.948376
               78             6              79            6                0.909508
               78             6              86            1                0.951103
               78             6              87            1                0.945472
               79             6              88            1                0.950015
               79             6              89            1                0.952551
# -----------------------------------------------------------
$ 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     6.2223     6.0000    -0.2223     4.0061     3.6850     0.3211
  1   0     6.1679     6.0000    -0.1679     3.9802     3.6782     0.3020
  2   0     6.2342     6.0000    -0.2342     4.0325     3.7155     0.3170
  3   0     6.2046     6.0000    -0.2046     3.9788     3.6621     0.3167
  4   0     6.2091     6.0000    -0.2091     4.0113     3.6949     0.3164
  5   0     0.8927     1.0000     0.1073     0.9746     0.9221     0.0525
  6   0     0.9240     1.0000     0.0760     0.9996     0.9464     0.0532
  7   0     0.8960     1.0000     0.1040     0.9801     0.9314     0.0487
  8   0     0.8953     1.0000     0.1047     0.9856     0.9346     0.0510
  9   0     0.8870     1.0000     0.1130     0.9771     0.9252     0.0519
 10   0     0.8975     1.0000     0.1025     0.9817     0.9318     0.0499
 11   0     0.8789     1.0000     0.1211     0.9774     0.9274     0.0500
 12   0     0.9149     1.0000     0.0851     0.9948     0.9430     0.0518
 13   0     0.8848     1.0000     0.1152     0.9795     0.9292     0.0503
 14   0     0.8987     1.0000     0.1013     0.9797     0.9263     0.0534
 15   0     6.2123     6.0000    -0.2123     3.9369     3.6217     0.3152
 16   0     6.2327     6.0000    -0.2327     3.9600     3.6458     0.3142
 17   0     6.2012     6.0000    -0.2012     3.9997     3.6808     0.3189
 18   0     6.2385     6.0000    -0.2385     3.9829     3.6695     0.3134
 19   0     6.1985     6.0000    -0.1985     3.9641     3.6571     0.3070
 20   0     0.8947     1.0000     0.1053     0.9760     0.9246     0.0514
 21   0     0.8900     1.0000     0.1100     0.9746     0.9240     0.0506
 22   0     0.9024     1.0000     0.0976     0.9864     0.9353     0.0511
 23   0     0.8830     1.0000     0.1170     0.9748     0.9231     0.0517
 24   0     0.8801     1.0000     0.1199     0.9789     0.9273     0.0516
 25   0     0.8905     1.0000     0.1095     0.9817     0.9322     0.0495
 26   0     0.8877     1.0000     0.1123     0.9774     0.9269     0.0505
 27   0     0.8912     1.0000     0.1088     0.9785     0.9304     0.0481
 28   0     0.8904     1.0000     0.1096     0.9836     0.9336     0.0500
 29   0     0.8944     1.0000     0.1056     0.9801     0.9305     0.0496
 30   0     6.2125     6.0000    -0.2125     4.0093     3.6932     0.3161
 31   0     6.2242     6.0000    -0.2242     4.0117     3.6973     0.3144
 32   0     6.2341     6.0000    -0.2341     3.9999     3.6856     0.3143
 33   0     6.1613     6.0000    -0.1613     3.9648     3.6467     0.3181
 34   0     6.2080     6.0000    -0.2080     4.0159     3.7014     0.3145
 35   0     0.9007     1.0000     0.0993     0.9778     0.9239     0.0539
 36   0     0.8909     1.0000     0.1091     0.9821     0.9329     0.0492
 37   0     0.8915     1.0000     0.1085     0.9756     0.9235     0.0521
 38   0     0.8847     1.0000     0.1153     0.9791     0.9278     0.0513
 39   0     0.8905     1.0000     0.1095     0.9742     0.9235     0.0507
 40   0     0.8815     1.0000     0.1185     0.9773     0.9281     0.0492
 41   0     0.8814     1.0000     0.1186     0.9731     0.9191     0.0540
 42   0     0.9705     1.0000     0.0295     1.0105     0.9507     0.0598
 43   0     0.8924     1.0000     0.1076     0.9762     0.9243     0.0519
 44   0     0.8857     1.0000     0.1143     0.9767     0.9243     0.0524
 45   0     6.2596     6.0000    -0.2596     4.0051     3.6872     0.3179
 46   0     6.1793     6.0000    -0.1793     3.9709     3.6586     0.3123
 47   0     6.2241     6.0000    -0.2241     3.9862     3.6675     0.3187
 48   0     6.2425     6.0000    -0.2425     3.9728     3.6590     0.3138
 49   0     6.1828     6.0000    -0.1828     3.9784     3.6625     0.3159
 50   0     0.8945     1.0000     0.1055     0.9770     0.9234     0.0536
 51   0     0.8835     1.0000     0.1165     0.9751     0.9262     0.0489
 52   0     0.9005     1.0000     0.0995     0.9840     0.9333     0.0507
 53   0     0.8846     1.0000     0.1154     0.9808     0.9325     0.0483
 54   0     0.8946     1.0000     0.1054     0.9819     0.9299     0.0520
 55   0     0.8927     1.0000     0.1073     0.9784     0.9271     0.0513
 56   0     0.8870     1.0000     0.1130     0.9795     0.9320     0.0475
 57   0     0.8877     1.0000     0.1123     0.9781     0.9265     0.0516
 58   0     0.8914     1.0000     0.1086     0.9831     0.9324     0.0507
 59   0     0.8899     1.0000     0.1101     0.9791     0.9269     0.0522
 60   0     6.2349     6.0000    -0.2349     3.9766     3.6488     0.3278
 61   0     6.2109     6.0000    -0.2109     3.9862     3.6659     0.3203
 62   0     6.2133     6.0000    -0.2133     3.9940     3.6804     0.3136
 63   0     6.2109     6.0000    -0.2109     3.9707     3.6516     0.3191
 64   0     6.2560     6.0000    -0.2560     3.9731     3.6398     0.3333
 65   0     0.8804     1.0000     0.1196     0.9755     0.9239     0.0516
 66   0     0.8917     1.0000     0.1083     0.9789     0.9261     0.0528
 67   0     0.8770     1.0000     0.1230     0.9783     0.9268     0.0515
 68   0     0.8964     1.0000     0.1036     0.9776     0.9251     0.0525
 69   0     0.8820     1.0000     0.1180     0.9756     0.9244     0.0512
 70   0     0.8949     1.0000     0.1051     0.9775     0.9267     0.0508
 71   0     0.8866     1.0000     0.1134     0.9783     0.9245     0.0538
 72   0     0.8903     1.0000     0.1097     0.9775     0.9269     0.0506
 73   0     0.8896     1.0000     0.1104     0.9819     0.9292     0.0527
 74   0     0.8848     1.0000     0.1152     0.9745     0.9210     0.0535
 75   0     6.1941     6.0000    -0.1941     3.9980     3.6822     0.3158
 76   0     6.2359     6.0000    -0.2359     4.0062     3.6864     0.3198
 77   0     6.2386     6.0000    -0.2386     3.9801     3.6572     0.3229
 78   0     6.2135     6.0000    -0.2135     3.9811     3.6612     0.3199
 79   0     6.2335     6.0000    -0.2335     3.9881     3.6737     0.3144
 80   0     0.8875     1.0000     0.1125     0.9751     0.9231     0.0520
 81   0     0.8875     1.0000     0.1125     0.9784     0.9275     0.0509
 82   0     0.8875     1.0000     0.1125     0.9830     0.9300     0.0530
 83   0     0.8871     1.0000     0.1129     0.9788     0.9297     0.0491
 84   0     0.8958     1.0000     0.1042     0.9762     0.9237     0.0525
 85   0     0.8783     1.0000     0.1217     0.9756     0.9267     0.0489
 86   0     0.8880     1.0000     0.1120     0.9784     0.9265     0.0519
 87   0     0.8927     1.0000     0.1073     0.9766     0.9247     0.0519
 88   0     0.8836     1.0000     0.1164     0.9750     0.9259     0.0491
 89   0     0.8965     1.0000     0.1035     0.9740     0.9204     0.0536
      Bond orders larger than 0.1000000
           Atom A     A.N. of A          Atom B    A.N. of B              Bond order
                0             6               1            6                0.904571
                0             6               4            6                0.927097
                0             6               5            1                0.942501
                0             6               6            1                0.942045
                1             6               2            6                0.945712
                1             6               7            1                0.937655
                1             6               8            1                0.940123
                2             6               3            6                0.896609
                2             6               9            1                0.933331
                2             6              10            1                0.953267
                3             6               4            6                0.930613
                3             6              11            1                0.926256
                3             6              12            1                0.948234
                4             6              13            1                0.934025
                4             6              14            1                0.935476
               15             6              16            6                0.892294
               15             6              19            6                0.901512
               15             6              20            1                0.934563
               15             6              21            1                0.944815
               16             6              17            6                0.918661
               16             6              22            1                0.951787
               16             6              23            1                0.932228
               17             6              18            6                0.914016
               17             6              24            1                0.926288
               17             6              25            1                0.941791
               18             6              19            6                0.909195
               18             6              26            1                0.936264
               18             6              27            1                0.954793
               19             6              28            1                0.942247
               19             6              29            1                0.945022
               30             6              31            6                0.926103
               30             6              34            6                0.933277
               30             6              35            1                0.926974
               30             6              36            1                0.942580
               31             6              32            6                0.935207
               31             6              37            1                0.927869
               31             6              38            1                0.935407
               32             6              33            6                0.900079
               32             6              39            1                0.934171
               32             6              40            1                0.938384
               33             6              34            6                0.939066
               33             6              41            1                0.926400
               33             6              42            1                0.939699
               34             6              43            1                0.927556
               34             6              44            1                0.924646
               45             6              46            6                0.911726
               45             6              49            6                0.924173
               45             6              50            1                0.928683
               45             6              51            1                0.944156
               46             6              47            6                0.915954
               46             6              52            1                0.945306
               46             6              53            1                0.938791
               47             6              48            6                0.914079
               47             6              54            1                0.939194
               47             6              55            1                0.931891
               48             6              49            6                0.910421
               48             6              56            1                0.945168
               48             6              57            1                0.933257
               49             6              58            1                0.942251
               49             6              59            1                0.931929
               60             6              61            6                0.913384
               60             6              64            6                0.902314
               60             6              65            1                0.932619
               60             6              66            1                0.934062
               61             6              62            6                0.916749
               61             6              67            1                0.925668
               61             6              68            1                0.943838
               62             6              63            6                0.924684
               62             6              69            1                0.924445
               62             6              70            1                0.946267
               63             6              64            6                0.897873
               63             6              71            1                0.929820
               63             6              72            1                0.942162
               64             6              73            1                0.941919
               64             6              74            1                0.931290
               75             6              76            6                0.921381
               75             6              79            6                0.928359
               75             6              80            1                0.934334
               75             6              81            1                0.932587
               76             6              77            6                0.910728
               76             6              82            1                0.935008
               76             6              83            1                0.938308
               77             6              78            6                0.911458
               77             6              84            1                0.942824
               77             6              85            1                0.937012
               78             6              79            6                0.916850
               78             6              86            1                0.938197
               78             6              87            1                0.932117
               79             6              88            1                0.938043
               79             6              89            1                0.937369
# -----------------------------------------------------------
$ MP2_Energies
   description: The MP2 energies
   geom. index: 1
   prop. index: 1
        Reference Energy:      -1171.2041374266
        Correlation Energy:       -5.0623369469
        Total MP2 Energy:      -1176.2664743735
# -----------------------------------------------------------
$ 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) :        0.2374004985
        Electronic Contribution:
                  0    
      0      -0.515880
      1       0.108304
      2       0.017744
        Nuclear Contribution:
                  0    
      0       0.449870
      1      -0.112467
      2       0.048200
        Total Dipole moment:
                  0    
      0      -0.066010
      1      -0.004163
      2       0.065944
# -----------------------------------------------------------
$ 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) :        0.2375579916
        Electronic Contribution:
                  0    
      0      -0.515255
      1       0.108049
      2       0.018434
        Nuclear Contribution:
                  0    
      0       0.449870
      1      -0.112467
      2       0.048200
        Total Dipole moment:
                  0    
      0      -0.065385
      1      -0.004418
      2       0.066635
# -----------------------------------------------------------
$ 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) :        0.2304496357
        Electronic Contribution:
                  0    
      0      -0.491021
      1       0.109329
      2       0.032526
        Nuclear Contribution:
                  0    
      0       0.449870
      1      -0.112467
      2       0.048200
        Total Dipole moment:
                  0    
      0      -0.041152
      1      -0.003138
      2       0.080726
# -------------------------------------------------------------
----------------------- !GEOMETRIES! ------------------------
# -------------------------------------------------------------
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    90 
    Geometry Index:     1 
    Coordinates:
               0 C     21.460000000000   24.360000000000   17.490000000000
               1 C     21.800000000000   23.260000000000   18.490000000000
               2 C     22.160000000000   22.090000000000   17.710000000000
               3 C     21.770000000000   22.360000000000   16.160000000000
               4 C     21.220000000000   23.710000000000   16.070000000000
               5 H     22.330000000000   25.030000000000   17.380000000000
               6 H     20.680000000000   25.050000000000   17.740000000000
               7 H     20.960000000000   23.100000000000   19.100000000000
               8 H     22.630000000000   23.580000000000   19.120000000000
               9 H     21.780000000000   21.130000000000   18.100000000000
              10 H     23.190000000000   21.900000000000   17.820000000000
              11 H     21.170000000000   21.560000000000   15.720000000000
              12 H     22.700000000000   22.370000000000   15.640000000000
              13 H     20.150000000000   23.770000000000   15.850000000000
              14 H     21.840000000000   24.260000000000   15.320000000000
              15 C     24.950000000000   19.220000000000   14.950000000000
              16 C     25.790000000000   20.390000000000   15.410000000000
              17 C     26.150000000000   20.250000000000   16.900000000000
              18 C     25.370000000000   18.940000000000   17.300000000000
              19 C     24.800000000000   18.250000000000   16.090000000000
              20 H     25.510000000000   18.760000000000   14.130000000000
              21 H     23.980000000000   19.590000000000   14.610000000000
              22 H     25.140000000000   21.200000000000   15.300000000000
              23 H     26.610000000000   20.550000000000   14.670000000000
              24 H     25.850000000000   21.130000000000   17.540000000000
              25 H     27.190000000000   19.980000000000   17.000000000000
              26 H     24.600000000000   19.060000000000   18.040000000000
              27 H     26.040000000000   18.310000000000   17.780000000000
              28 H     23.740000000000   18.080000000000   16.020000000000
              29 H     25.400000000000   17.360000000000   16.000000000000
              30 C     23.480000000000   23.800000000000   12.420000000000
              31 C     22.070000000000   23.250000000000   12.180000000000
              32 C     22.150000000000   21.810000000000   12.390000000000
              33 C     23.690000000000   21.440000000000   12.290000000000
              34 C     24.450000000000   22.690000000000   12.020000000000
              35 H     23.540000000000   24.090000000000   13.510000000000
              36 H     23.610000000000   24.680000000000   11.830000000000
              37 H     21.740000000000   23.500000000000   11.130000000000
              38 H     21.400000000000   23.660000000000   12.950000000000
              39 H     21.680000000000   21.260000000000   11.580000000000
              40 H     21.720000000000   21.420000000000   13.280000000000
              41 H     24.050000000000   20.570000000000   11.640000000000
              42 H     23.990000000000   21.010000000000   13.230000000000
              43 H     24.700000000000   22.850000000000   10.940000000000
              44 H     25.390000000000   22.720000000000   12.640000000000
              45 C     18.040000000000   28.170000000000   20.550000000000
              46 C     17.580000000000   27.200000000000   19.460000000000
              47 C     18.650000000000   26.040000000000   19.340000000000
              48 C     19.880000000000   26.550000000000   19.980000000000
              49 C     19.440000000000   27.680000000000   20.960000000000
              50 H     17.260000000000   28.160000000000   21.370000000000
              51 H     18.020000000000   29.180000000000   20.200000000000
              52 H     17.650000000000   27.780000000000   18.560000000000
              53 H     16.600000000000   26.820000000000   19.640000000000
              54 H     18.910000000000   25.830000000000   18.290000000000
              55 H     18.290000000000   25.110000000000   19.810000000000
              56 H     20.510000000000   26.930000000000   19.240000000000
              57 H     20.300000000000   25.690000000000   20.540000000000
              58 H     20.090000000000   28.550000000000   20.910000000000
              59 H     19.480000000000   27.200000000000   21.970000000000
              60 C     17.030000000000   23.790000000000   13.890000000000
              61 C     16.190000000000   24.610000000000   12.840000000000
              62 C     16.530000000000   24.080000000000   11.430000000000
              63 C     17.200000000000   22.730000000000   11.570000000000
              64 C     17.610000000000   22.510000000000   13.090000000000
              65 H     16.490000000000   23.420000000000   14.790000000000
              66 H     17.860000000000   24.420000000000   14.260000000000
              67 H     16.260000000000   25.730000000000   12.960000000000
              68 H     15.160000000000   24.270000000000   13.030000000000
              69 H     17.090000000000   24.820000000000   10.810000000000
              70 H     15.580000000000   23.860000000000   10.960000000000
              71 H     18.190000000000   22.620000000000   11.010000000000
              72 H     16.480000000000   21.960000000000   11.310000000000
              73 H     18.700000000000   22.390000000000   13.070000000000
              74 H     17.260000000000   21.530000000000   13.540000000000
              75 C     24.650000000000   26.320000000000   21.980000000000
              76 C     24.190000000000   26.090000000000   20.500000000000
              77 C     24.740000000000   27.370000000000   19.730000000000
              78 C     25.470000000000   28.340000000000   20.720000000000
              79 C     25.020000000000   27.790000000000   22.080000000000
              80 H     25.550000000000   25.730000000000   22.290000000000
              81 H     23.860000000000   26.110000000000   22.710000000000
              82 H     23.080000000000   26.030000000000   20.440000000000
              83 H     24.550000000000   25.170000000000   20.100000000000
              84 H     23.950000000000   28.020000000000   19.360000000000
              85 H     25.250000000000   27.130000000000   18.830000000000
              86 H     25.090000000000   29.380000000000   20.540000000000
              87 H     26.580000000000   28.300000000000   20.620000000000
              88 H     24.330000000000   28.480000000000   22.500000000000
              89 H     25.890000000000   27.890000000000   22.770000000000
