-------------------------------------------------------------
----------------------- !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:    -1171.2485125269
# -----------------------------------------------------------
$ 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     6.1729     6.0000    -0.1729     3.9087     3.9087     0.0000
  1   0     6.1762     6.0000    -0.1762     3.8995     3.8995     0.0000
  2   0     6.1258     6.0000    -0.1258     3.9079     3.9079    -0.0000
  3   0     6.1701     6.0000    -0.1701     3.8915     3.8915    -0.0000
  4   0     6.1735     6.0000    -0.1735     3.8688     3.8688     0.0000
  5   0     0.9059     1.0000     0.0941     0.9690     0.9690     0.0000
  6   0     0.9138     1.0000     0.0862     0.9789     0.9789     0.0000
  7   0     0.9025     1.0000     0.0975     0.9706     0.9706     0.0000
  8   0     0.9224     1.0000     0.0776     0.9777     0.9777     0.0000
  9   0     0.9132     1.0000     0.0868     0.9861     0.9861     0.0000
 10   0     0.9469     1.0000     0.0531     0.9881     0.9881     0.0000
 11   0     0.9179     1.0000     0.0821     0.9744     0.9744    -0.0000
 12   0     0.9348     1.0000     0.0652     0.9912     0.9912     0.0000
 13   0     0.9035     1.0000     0.0965     0.9712     0.9712     0.0000
 14   0     0.9117     1.0000     0.0883     0.9625     0.9625     0.0000
 15   0     6.1852     6.0000    -0.1852     3.9232     3.9232    -0.0000
 16   0     6.1382     6.0000    -0.1382     3.8914     3.8914     0.0000
 17   0     6.0595     6.0000    -0.0595     3.8822     3.8822     0.0000
 18   0     6.1842     6.0000    -0.1842     3.9079     3.9079    -0.0000
 19   0     6.1624     6.0000    -0.1624     3.8902     3.8902    -0.0000
 20   0     0.9097     1.0000     0.0903     0.9828     0.9828     0.0000
 21   0     0.9164     1.0000     0.0836     0.9674     0.9674     0.0000
 22   0     0.9648     1.0000     0.0352     0.9823     0.9823     0.0000
 23   0     0.9182     1.0000     0.0818     0.9720     0.9720     0.0000
 24   0     0.9888     1.0000     0.0112     1.0013     1.0013     0.0000
 25   0     0.9064     1.0000     0.0936     0.9735     0.9735     0.0000
 26   0     0.9280     1.0000     0.0720     0.9814     0.9814     0.0000
 27   0     0.9179     1.0000     0.0821     0.9749     0.9749    -0.0000
 28   0     0.9244     1.0000     0.0756     0.9769     0.9769    -0.0000
 29   0     0.9090     1.0000     0.0910     0.9755     0.9755    -0.0000
 30   0     6.1623     6.0000    -0.1623     3.9315     3.9315    -0.0000
 31   0     6.1363     6.0000    -0.1363     3.8986     3.8986    -0.0000
 32   0     6.1907     6.0000    -0.1907     3.8861     3.8861    -0.0000
 33   0     6.1591     6.0000    -0.1591     3.8957     3.8957    -0.0000
 34   0     6.1385     6.0000    -0.1385     3.8990     3.8990    -0.0000
 35   0     0.9152     1.0000     0.0848     0.9764     0.9764     0.0000
 36   0     0.9180     1.0000     0.0820     0.9762     0.9762    -0.0000
 37   0     0.9024     1.0000     0.0976     0.9752     0.9752    -0.0000
 38   0     0.9291     1.0000     0.0709     0.9809     0.9809    -0.0000
 39   0     0.9128     1.0000     0.0872     0.9809     0.9809    -0.0000
 40   0     0.9047     1.0000     0.0953     0.9756     0.9756    -0.0000
 41   0     0.9351     1.0000     0.0649     0.9819     0.9819    -0.0000
 42   0     0.9434     1.0000     0.0566     0.9831     0.9831    -0.0000
 43   0     0.9119     1.0000     0.0881     0.9750     0.9750    -0.0000
 44   0     0.9389     1.0000     0.0611     0.9900     0.9900    -0.0000
 45   0     6.1785     6.0000    -0.1785     3.8908     3.8908    -0.0000
 46   0     6.1435     6.0000    -0.1435     3.8878     3.8878     0.0000
 47   0     6.1443     6.0000    -0.1443     3.9044     3.9044    -0.0000
 48   0     6.1962     6.0000    -0.1962     3.8808     3.8808     0.0000
 49   0     6.1754     6.0000    -0.1754     3.8910     3.8910     0.0000
 50   0     0.9288     1.0000     0.0712     0.9766     0.9766     0.0000
 51   0     0.9012     1.0000     0.0988     0.9735     0.9735    -0.0000
 52   0     0.9181     1.0000     0.0819     0.9771     0.9771     0.0000
 53   0     0.9179     1.0000     0.0821     0.9809     0.9809     0.0000
 54   0     0.9096     1.0000     0.0904     0.9804     0.9804    -0.0000
 55   0     0.9202     1.0000     0.0798     0.9777     0.9777     0.0000
 56   0     0.9165     1.0000     0.0835     0.9736     0.9736     0.0000
 57   0     0.9186     1.0000     0.0814     0.9720     0.9720     0.0000
 58   0     0.9157     1.0000     0.0843     0.9782     0.9782     0.0000
 59   0     0.9150     1.0000     0.0850     0.9725     0.9725     0.0000
 60   0     6.1292     6.0000    -0.1292     3.9161     3.9161    -0.0000
 61   0     6.1580     6.0000    -0.1580     3.9056     3.9056     0.0000
 62   0     6.1457     6.0000    -0.1457     3.8941     3.8941    -0.0000
 63   0     6.1621     6.0000    -0.1621     3.8943     3.8943    -0.0000
 64   0     6.1827     6.0000    -0.1827     3.8964     3.8964     0.0000
 65   0     0.9076     1.0000     0.0924     0.9775     0.9775     0.0000
 66   0     0.9268     1.0000     0.0732     0.9795     0.9795     0.0000
 67   0     0.9321     1.0000     0.0679     0.9806     0.9806     0.0000
 68   0     0.9273     1.0000     0.0727     0.9753     0.9753     0.0000
 69   0     0.9265     1.0000     0.0735     0.9775     0.9775    -0.0000
 70   0     0.9285     1.0000     0.0715     0.9916     0.9916    -0.0000
 71   0     0.9287     1.0000     0.0713     0.9753     0.9753     0.0000
 72   0     0.9075     1.0000     0.0925     0.9733     0.9733    -0.0000
 73   0     0.9067     1.0000     0.0933     0.9734     0.9734     0.0000
 74   0     0.9300     1.0000     0.0700     0.9774     0.9774     0.0000
 75   0     6.1356     6.0000    -0.1356     3.9144     3.9144    -0.0000
 76   0     6.1615     6.0000    -0.1615     3.8684     3.8684     0.0000
 77   0     6.1446     6.0000    -0.1446     3.9084     3.9084    -0.0000
 78   0     6.1530     6.0000    -0.1530     3.8966     3.8966     0.0000
 79   0     6.1852     6.0000    -0.1852     3.9173     3.9173    -0.0000
 80   0     0.9081     1.0000     0.0919     0.9756     0.9756    -0.0000
 81   0     0.9278     1.0000     0.0722     0.9770     0.9770    -0.0000
 82   0     0.9272     1.0000     0.0728     0.9795     0.9795     0.0000
 83   0     0.9369     1.0000     0.0631     0.9769     0.9769     0.0000
 84   0     0.9333     1.0000     0.0667     0.9794     0.9794     0.0000
 85   0     0.9103     1.0000     0.0897     0.9787     0.9787    -0.0000
 86   0     0.9258     1.0000     0.0742     0.9704     0.9704    -0.0000
 87   0     0.9165     1.0000     0.0835     0.9744     0.9744     0.0000
 88   0     0.9244     1.0000     0.0756     0.9721     0.9721    -0.0000
 89   0     0.9086     1.0000     0.0914     0.9780     0.9780    -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                0.974136
                0             6               4            6                0.966739
                0             6               5            1                0.992568
                0             6               6            1                0.990741
                1             6               2            6                0.970565
                1             6               7            1                0.983564
                1             6               8            1                0.999527
                2             6               3            6                0.979922
                2             6               9            1                0.993323
                2             6              10            1                0.996287
                3             6               4            6                0.961897
                3             6              11            1                0.982753
                3             6              12            1                1.003566
                4             6              13            1                0.980850
                4             6              14            1                0.999653
               15             6              16            6                0.967320
               15             6              19            6                0.979880
               15             6              20            1                0.989024
               15             6              21            1                0.997598
               16             6              17            6                0.980958
               16             6              22            1                1.004680
               16             6              23            1                0.980081
               17             6              18            6                0.957801
               17             6              24            1                1.002113
               17             6              25            1                0.980076
               18             6              19            6                0.980965
               18             6              26            1                0.996589
               18             6              27            1                0.986300
               19             6              28            1                0.988445
               19             6              29            1                0.987499
               30             6              31            6                0.982152
               30             6              34            6                0.972461
               30             6              35            1                0.994674
               30             6              36            1                0.991698
               31             6              32            6                0.971416
               31             6              37            1                0.987664
               31             6              38            1                0.997852
               32             6              33            6                0.962905
               32             6              39            1                0.992643
               32             6              40            1                0.988697
               33             6              34            6                0.975429
               33             6              41            1                0.997383
               33             6              42            1                1.005922
               34             6              43            1                0.993870
               34             6              44            1                1.001397
               45             6              46            6                0.965567
               45             6              49            6                0.970131
               45             6              50            1                0.999556
               45             6              51            1                0.985985
               46             6              47            6                0.980406
               46             6              52            1                0.986966
               46             6              53            1                0.994807
               47             6              48            6                0.966794
               47             6              54            1                0.986699
               47             6              55            1                0.993249
               48             6              49            6                0.970811
               48             6              56            1                0.991434
               48             6              57            1                0.991169
               49             6              58            1                0.990270
               49             6              59            1                0.988506
               60             6              61            6                0.990717
               60             6              64            6                0.978365
               60             6              65            1                0.980308
               60             6              66            1                0.989211
               61             6              62            6                0.966743
               61             6              67            1                0.991562
               61             6              68            1                0.984314
               62             6              63            6                0.967946
               62             6              69            1                0.996453
               62             6              70            1                0.996390
               63             6              64            6                0.964440
               63             6              71            1                0.997489
               63             6              72            1                0.990552
               64             6              73            1                0.988670
               64             6              74            1                0.998268
               75             6              76            6                0.965361
               75             6              79            6                0.984763
               75             6              80            1                0.985836
               75             6              81            1                0.999119
               76             6              77            6                0.963699
               76             6              82            1                0.999661
               76             6              83            1                0.985853
               77             6              78            6                0.981954
               77             6              84            1                0.997478
               77             6              85            1                0.982859
               78             6              79            6                0.967132
               78             6              86            1                0.995679
               78             6              87            1                0.994039
               79             6              88            1                0.998732
               79             6              89            1                0.992196
# -----------------------------------------------------------
$ 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     6.1812     6.0000    -0.1812     4.0197     3.7006     0.3191
  1   0     6.1845     6.0000    -0.1845     4.0107     3.6871     0.3236
  2   0     6.1327     6.0000    -0.1327     4.0130     3.6984     0.3146
  3   0     6.1787     6.0000    -0.1787     4.0032     3.6814     0.3218
  4   0     6.1816     6.0000    -0.1816     3.9816     3.6542     0.3274
  5   0     0.9017     1.0000     0.0983     0.9778     0.9280     0.0498
  6   0     0.9097     1.0000     0.0903     0.9882     0.9387     0.0495
  7   0     0.8985     1.0000     0.1015     0.9793     0.9272     0.0521
  8   0     0.9185     1.0000     0.0815     0.9872     0.9351     0.0521
  9   0     0.9090     1.0000     0.0910     0.9950     0.9468     0.0482
 10   0     0.9433     1.0000     0.0567     0.9991     0.9448     0.0543
 11   0     0.9139     1.0000     0.0861     0.9838     0.9308     0.0530
 12   0     0.9304     1.0000     0.0696     1.0002     0.9503     0.0499
 13   0     0.8992     1.0000     0.1008     0.9799     0.9270     0.0529
 14   0     0.9076     1.0000     0.0924     0.9719     0.9210     0.0509
 15   0     6.1924     6.0000    -0.1924     4.0315     3.7154     0.3161
 16   0     6.1471     6.0000    -0.1471     4.0010     3.6789     0.3221
 17   0     6.0663     6.0000    -0.0663     3.9822     3.6670     0.3152
 18   0     6.1922     6.0000    -0.1922     4.0192     3.6912     0.3280
 19   0     6.1706     6.0000    -0.1706     4.0014     3.6710     0.3304
 20   0     0.9056     1.0000     0.0944     0.9916     0.9434     0.0482
 21   0     0.9125     1.0000     0.0875     0.9769     0.9253     0.0516
 22   0     0.9609     1.0000     0.0391     0.9935     0.9382     0.0553
 23   0     0.9141     1.0000     0.0859     0.9815     0.9278     0.0537
 24   0     0.9859     1.0000     0.0141     1.0148     0.9572     0.0576
 25   0     0.9023     1.0000     0.0977     0.9823     0.9307     0.0516
 26   0     0.9242     1.0000     0.0758     0.9913     0.9387     0.0526
 27   0     0.9138     1.0000     0.0862     0.9843     0.9298     0.0545
 28   0     0.9205     1.0000     0.0795     0.9866     0.9311     0.0555
 29   0     0.9051     1.0000     0.0949     0.9846     0.9335     0.0511
 30   0     6.1707     6.0000    -0.1707     4.0412     3.7166     0.3246
 31   0     6.1436     6.0000    -0.1436     4.0067     3.6868     0.3199
 32   0     6.1986     6.0000    -0.1986     4.0006     3.6701     0.3305
 33   0     6.1667     6.0000    -0.1667     4.0080     3.6797     0.3283
 34   0     6.1454     6.0000    -0.1454     4.0045     3.6848     0.3197
 35   0     0.9113     1.0000     0.0887     0.9855     0.9346     0.0509
 36   0     0.9143     1.0000     0.0857     0.9859     0.9324     0.0535
 37   0     0.8984     1.0000     0.1016     0.9842     0.9336     0.0506
 38   0     0.9254     1.0000     0.0746     0.9911     0.9379     0.0532
 39   0     0.9090     1.0000     0.0910     0.9902     0.9392     0.0510
 40   0     0.9008     1.0000     0.0992     0.9845     0.9327     0.0518
 41   0     0.9312     1.0000     0.0688     0.9925     0.9392     0.0533
 42   0     0.9397     1.0000     0.0603     0.9934     0.9388     0.0546
 43   0     0.9080     1.0000     0.0920     0.9840     0.9344     0.0496
 44   0     0.9356     1.0000     0.0644     1.0007     0.9462     0.0545
 45   0     6.1865     6.0000    -0.1865     4.0019     3.6752     0.3267
 46   0     6.1511     6.0000    -0.1511     3.9963     3.6745     0.3218
 47   0     6.1517     6.0000    -0.1517     4.0120     3.6929     0.3191
 48   0     6.2041     6.0000    -0.2041     3.9941     3.6666     0.3275
 49   0     6.1827     6.0000    -0.1827     4.0005     3.6791     0.3214
 50   0     0.9250     1.0000     0.0750     0.9865     0.9327     0.0538
 51   0     0.8974     1.0000     0.1026     0.9824     0.9310     0.0514
 52   0     0.9144     1.0000     0.0856     0.9869     0.9342     0.0527
 53   0     0.9140     1.0000     0.0860     0.9901     0.9407     0.0494
 54   0     0.9058     1.0000     0.0942     0.9895     0.9397     0.0498
 55   0     0.9164     1.0000     0.0836     0.9873     0.9366     0.0507
 56   0     0.9126     1.0000     0.0874     0.9830     0.9309     0.0521
 57   0     0.9148     1.0000     0.0852     0.9816     0.9267     0.0549
 58   0     0.9118     1.0000     0.0882     0.9876     0.9360     0.0516
 59   0     0.9113     1.0000     0.0887     0.9819     0.9282     0.0537
 60   0     6.1369     6.0000    -0.1369     4.0226     3.7029     0.3197
 61   0     6.1663     6.0000    -0.1663     4.0154     3.6934     0.3220
 62   0     6.1532     6.0000    -0.1532     4.0015     3.6880     0.3135
 63   0     6.1702     6.0000    -0.1702     4.0028     3.6834     0.3194
 64   0     6.1903     6.0000    -0.1903     4.0062     3.6847     0.3215
 65   0     0.9036     1.0000     0.0964     0.9863     0.9369     0.0494
 66   0     0.9229     1.0000     0.0771     0.9893     0.9355     0.0538
 67   0     0.9278     1.0000     0.0722     0.9900     0.9371     0.0529
 68   0     0.9234     1.0000     0.0766     0.9852     0.9316     0.0536
 69   0     0.9224     1.0000     0.0776     0.9869     0.9340     0.0529
 70   0     0.9244     1.0000     0.0756     1.0009     0.9502     0.0507
 71   0     0.9249     1.0000     0.0751     0.9852     0.9311     0.0541
 72   0     0.9037     1.0000     0.0963     0.9823     0.9315     0.0508
 73   0     0.9028     1.0000     0.0972     0.9824     0.9322     0.0502
 74   0     0.9263     1.0000     0.0737     0.9876     0.9349     0.0527
 75   0     6.1437     6.0000    -0.1437     4.0207     3.7051     0.3156
 76   0     6.1691     6.0000    -0.1691     3.9764     3.6586     0.3178
 77   0     6.1516     6.0000    -0.1516     4.0140     3.7034     0.3106
 78   0     6.1616     6.0000    -0.1616     4.0050     3.6889     0.3161
 79   0     6.1927     6.0000    -0.1927     4.0252     3.7096     0.3156
 80   0     0.9043     1.0000     0.0957     0.9846     0.9341     0.0505
 81   0     0.9238     1.0000     0.0762     0.9866     0.9339     0.0527
 82   0     0.9232     1.0000     0.0768     0.9892     0.9382     0.0510
 83   0     0.9331     1.0000     0.0669     0.9877     0.9333     0.0544
 84   0     0.9293     1.0000     0.0707     0.9893     0.9371     0.0522
 85   0     0.9063     1.0000     0.0937     0.9878     0.9397     0.0481
 86   0     0.9219     1.0000     0.0781     0.9800     0.9240     0.0560
 87   0     0.9127     1.0000     0.0873     0.9838     0.9328     0.0510
 88   0     0.9206     1.0000     0.0794     0.9817     0.9289     0.0528
 89   0     0.9049     1.0000     0.0951     0.9870     0.9374     0.0496
      Bond orders larger than 0.1000000
           Atom A     A.N. of A          Atom B    A.N. of B              Bond order
                0             6               1            6                0.912534
                0             6               4            6                0.903150
                0             6               5            1                0.952570
                0             6               6            1                0.951795
                1             6               2            6                0.906992
                1             6               7            1                0.941777
                1             6               8            1                0.957984
                2             6               3            6                0.918098
                2             6               9            1                0.955357
                2             6              10            1                0.954176
                3             6               4            6                0.898260
                3             6              11            1                0.940842
                3             6              12            1                0.964063
                4             6              13            1                0.938415
                4             6              14            1                0.958344
               15             6              16            6                0.908304
               15             6              19            6                0.914074
               15             6              20            1                0.951316
               15             6              21            1                0.956378
               16             6              17            6                0.917028
               16             6              22            1                0.960988
               16             6              23            1                0.937352
               17             6              18            6                0.895383
               17             6              24            1                0.958599
               17             6              25            1                0.938777
               18             6              19            6                0.915447
               18             6              26            1                0.955073
               18             6              27            1                0.942666
               19             6              28            1                0.943906
               19             6              29            1                0.947099
               30             6              31            6                0.920108
               30             6              34            6                0.906238
               30             6              35            1                0.954220
               30             6              36            1                0.949161
               31             6              32            6                0.906809
               31             6              37            1                0.947509
               31             6              38            1                0.955908
               32             6              33            6                0.897133
               32             6              39            1                0.952100
               32             6              40            1                0.947249
               33             6              34            6                0.912732
               33             6              41            1                0.955871
               33             6              42            1                0.962314
               34             6              43            1                0.954355
               34             6              44            1                0.958591
               45             6              46            6                0.900290
               45             6              49            6                0.906940
               45             6              50            1                0.956676
               45             6              51            1                0.945076
               46             6              47            6                0.915960
               46             6              52            1                0.945397
               46             6              53            1                0.956009
               47             6              48            6                0.902672
               47             6              54            1                0.947610
               47             6              55            1                0.953308
               48             6              49            6                0.909200
               48             6              56            1                0.949947
               48             6              57            1                0.947187
               49             6              58            1                0.949327
               49             6              59            1                0.945504
               60             6              61            6                0.926519
               60             6              64            6                0.914599
               60             6              65            1                0.941375
               60             6              66            1                0.946622
               61             6              62            6                0.907075
               61             6              67            1                0.949354
               61             6              68            1                0.942103
               62             6              63            6                0.907597
               62             6              69            1                0.954114
               62             6              70            1                0.956260
               63             6              64            6                0.900806
               63             6              71            1                0.954386
               63             6              72            1                0.950174
               64             6              73            1                0.948934
               64             6              74            1                0.956944
               75             6              76            6                0.904389
               75             6              79            6                0.921840
               75             6              80            1                0.945829
               75             6              81            1                0.957175
               76             6              77            6                0.900752
               76             6              82            1                0.959347
               76             6              83            1                0.943531
               77             6              78            6                0.922455
               77             6              84            1                0.956242
               77             6              85            1                0.945522
               78             6              79            6                0.907248
               78             6              86            1                0.950513
               78             6              87            1                0.953877
               79             6              88            1                0.956527
               79             6              89            1                0.953045
# -----------------------------------------------------------
$ 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     6.2272     6.0000    -0.2272     4.0016     3.6866     0.3150
  1   0     6.2315     6.0000    -0.2315     3.9992     3.6800     0.3192
  2   0     6.1880     6.0000    -0.1880     3.9916     3.6808     0.3108
  3   0     6.2286     6.0000    -0.2286     3.9853     3.6680     0.3173
  4   0     6.2250     6.0000    -0.2250     3.9626     3.6397     0.3229
  5   0     0.8776     1.0000     0.1224     0.9724     0.9238     0.0486
  6   0     0.8876     1.0000     0.1124     0.9791     0.9306     0.0485
  7   0     0.8793     1.0000     0.1207     0.9727     0.9215     0.0512
  8   0     0.8920     1.0000     0.1080     0.9805     0.9297     0.0508
  9   0     0.8849     1.0000     0.1151     0.9844     0.9373     0.0471
 10   0     0.9144     1.0000     0.0856     0.9964     0.9435     0.0529
 11   0     0.8914     1.0000     0.1086     0.9756     0.9235     0.0521
 12   0     0.8979     1.0000     0.1021     0.9908     0.9423     0.0485
 13   0     0.8839     1.0000     0.1161     0.9732     0.9212     0.0520
 14   0     0.8803     1.0000     0.1197     0.9735     0.9239     0.0496
 15   0     6.2371     6.0000    -0.2371     4.0067     3.6948     0.3119
 16   0     6.2091     6.0000    -0.2091     3.9841     3.6666     0.3175
 17   0     6.1284     6.0000    -0.1284     3.9606     3.6496     0.3110
 18   0     6.2305     6.0000    -0.2305     4.0014     3.6784     0.3230
 19   0     6.2127     6.0000    -0.2127     3.9813     3.6552     0.3261
 20   0     0.8834     1.0000     0.1166     0.9824     0.9353     0.0471
 21   0     0.8865     1.0000     0.1135     0.9732     0.9227     0.0505
 22   0     0.9194     1.0000     0.0806     0.9838     0.9302     0.0536
 23   0     0.8915     1.0000     0.1085     0.9741     0.9214     0.0527
 24   0     0.9563     1.0000     0.0437     1.0204     0.9643     0.0561
 25   0     0.8811     1.0000     0.1189     0.9745     0.9239     0.0506
 26   0     0.9036     1.0000     0.0964     0.9921     0.9407     0.0514
 27   0     0.8924     1.0000     0.1076     0.9760     0.9225     0.0535
 28   0     0.8961     1.0000     0.1039     0.9796     0.9252     0.0544
 29   0     0.8847     1.0000     0.1153     0.9776     0.9274     0.0502
 30   0     6.2190     6.0000    -0.2190     4.0221     3.7016     0.3205
 31   0     6.1972     6.0000    -0.1972     3.9955     3.6797     0.3158
 32   0     6.2428     6.0000    -0.2428     3.9863     3.6601     0.3262
 33   0     6.2306     6.0000    -0.2306     4.0008     3.6769     0.3239
 34   0     6.2011     6.0000    -0.2011     3.9922     3.6765     0.3157
 35   0     0.8872     1.0000     0.1128     0.9783     0.9285     0.0498
 36   0     0.8909     1.0000     0.1091     0.9768     0.9243     0.0525
 37   0     0.8749     1.0000     0.1251     0.9772     0.9278     0.0494
 38   0     0.8987     1.0000     0.1013     0.9832     0.9312     0.0520
 39   0     0.8844     1.0000     0.1156     0.9808     0.9309     0.0499
 40   0     0.8776     1.0000     0.1224     0.9767     0.9261     0.0506
 41   0     0.9037     1.0000     0.0963     0.9840     0.9320     0.0520
 42   0     0.9046     1.0000     0.0954     0.9853     0.9322     0.0531
 43   0     0.8838     1.0000     0.1162     0.9757     0.9272     0.0485
 44   0     0.9032     1.0000     0.0968     0.9893     0.9361     0.0532
 45   0     6.2344     6.0000    -0.2344     3.9890     3.6664     0.3226
 46   0     6.2035     6.0000    -0.2035     3.9809     3.6629     0.3180
 47   0     6.2038     6.0000    -0.2038     3.9959     3.6806     0.3153
 48   0     6.2506     6.0000    -0.2506     3.9838     3.6607     0.3231
 49   0     6.2245     6.0000    -0.2245     3.9886     3.6716     0.3170
 50   0     0.8984     1.0000     0.1016     0.9768     0.9241     0.0527
 51   0     0.8762     1.0000     0.1238     0.9752     0.9248     0.0504
 52   0     0.8919     1.0000     0.1081     0.9791     0.9273     0.0518
 53   0     0.8891     1.0000     0.1109     0.9817     0.9334     0.0483
 54   0     0.8820     1.0000     0.1180     0.9806     0.9318     0.0488
 55   0     0.8914     1.0000     0.1086     0.9788     0.9291     0.0497
 56   0     0.8881     1.0000     0.1119     0.9747     0.9236     0.0511
 57   0     0.8890     1.0000     0.1110     0.9734     0.9198     0.0536
 58   0     0.8881     1.0000     0.1119     0.9792     0.9286     0.0506
 59   0     0.8882     1.0000     0.1118     0.9751     0.9224     0.0527
 60   0     6.1842     6.0000    -0.1842     4.0029     3.6873     0.3156
 61   0     6.2211     6.0000    -0.2211     3.9973     3.6796     0.3177
 62   0     6.2154     6.0000    -0.2154     3.9956     3.6863     0.3093
 63   0     6.2152     6.0000    -0.2152     3.9841     3.6688     0.3153
 64   0     6.2369     6.0000    -0.2369     3.9856     3.6681     0.3175
 65   0     0.8825     1.0000     0.1175     0.9803     0.9318     0.0485
 66   0     0.9002     1.0000     0.0998     0.9819     0.9290     0.0529
 67   0     0.8966     1.0000     0.1034     0.9830     0.9315     0.0515
 68   0     0.8980     1.0000     0.1020     0.9789     0.9264     0.0525
 69   0     0.8977     1.0000     0.1023     0.9782     0.9264     0.0518
 70   0     0.8897     1.0000     0.1103     0.9877     0.9384     0.0493
 71   0     0.8990     1.0000     0.1010     0.9760     0.9229     0.0531
 72   0     0.8817     1.0000     0.1183     0.9762     0.9264     0.0498
 73   0     0.8792     1.0000     0.1208     0.9744     0.9253     0.0491
 74   0     0.9008     1.0000     0.0992     0.9784     0.9268     0.0516
 75   0     6.1918     6.0000    -0.1918     4.0018     3.6902     0.3116
 76   0     6.2276     6.0000    -0.2276     3.9664     3.6526     0.3138
 77   0     6.2044     6.0000    -0.2044     3.9987     3.6921     0.3066
 78   0     6.2096     6.0000    -0.2096     3.9891     3.6774     0.3117
 79   0     6.2439     6.0000    -0.2439     4.0068     3.6950     0.3118
 80   0     0.8821     1.0000     0.1179     0.9791     0.9296     0.0495
 81   0     0.8989     1.0000     0.1011     0.9788     0.9271     0.0517
 82   0     0.8926     1.0000     0.1074     0.9808     0.9311     0.0497
 83   0     0.9075     1.0000     0.0925     0.9808     0.9276     0.0532
 84   0     0.9026     1.0000     0.0974     0.9797     0.9285     0.0512
 85   0     0.8829     1.0000     0.1171     0.9825     0.9354     0.0471
 86   0     0.8952     1.0000     0.1048     0.9712     0.9163     0.0549
 87   0     0.8882     1.0000     0.1118     0.9763     0.9263     0.0500
 88   0     0.8933     1.0000     0.1067     0.9717     0.9200     0.0517
 89   0     0.8802     1.0000     0.1198     0.9785     0.9299     0.0486
      Bond orders larger than 0.1000000
           Atom A     A.N. of A          Atom B    A.N. of B              Bond order
                0             6               1            6                0.925642
                0             6               4            6                0.906903
                0             6               5            1                0.939592
                0             6               6            1                0.937022
                1             6               2            6                0.914365
                1             6               7            1                0.926889
                1             6               8            1                0.944140
                2             6               3            6                0.925287
                2             6               9            1                0.942076
                2             6              10            1                0.941433
                3             6               4            6                0.906318
                3             6              11            1                0.925539
                3             6              12            1                0.950760
                4             6              13            1                0.919704
                4             6              14            1                0.947812
               15             6              16            6                0.917600
               15             6              19            6                0.917076
               15             6              20            1                0.938501
               15             6              21            1                0.943891
               16             6              17            6                0.921358
               16             6              22            1                0.951456
               16             6              23            1                0.919288
               17             6              18            6                0.903121
               17             6              24            1                0.948754
               17             6              25            1                0.923504
               18             6              19            6                0.926967
               18             6              26            1                0.943383
               18             6              27            1                0.926311
               19             6              28            1                0.928961
               19             6              29            1                0.934090
               30             6              31            6                0.932955
               30             6              34            6                0.913448
               30             6              35            1                0.940826
               30             6              36            1                0.932826
               31             6              32            6                0.914398
               31             6              37            1                0.933625
               31             6              38            1                0.941381
               32             6              33            6                0.904763
               32             6              39            1                0.939230
               32             6              40            1                0.933584
               33             6              34            6                0.921542
               33             6              41            1                0.940513
               33             6              42            1                0.949086
               34             6              43            1                0.943668
               34             6              44            1                0.942807
               45             6              46            6                0.909677
               45             6              49            6                0.915678
               45             6              50            1                0.943469
               45             6              51            1                0.932191
               46             6              47            6                0.921311
               46             6              52            1                0.931154
               46             6              53            1                0.945374
               47             6              48            6                0.910189
               47             6              54            1                0.935257
               47             6              55            1                0.942965
               48             6              49            6                0.921716
               48             6              56            1                0.937538
               48             6              57            1                0.932850
               49             6              58            1                0.937984
               49             6              59            1                0.932146
               60             6              61            6                0.930641
               60             6              64            6                0.922326
               60             6              65            1                0.932128
               60             6              66            1                0.932103
               61             6              62            6                0.919367
               61             6              67            1                0.933879
               61             6              68            1                0.929379
               62             6              63            6                0.920493
               62             6              69            1                0.937890
               62             6              70            1                0.943527
               63             6              64            6                0.907129
               63             6              71            1                0.939059
               63             6              72            1                0.937878
               64             6              73            1                0.937691
               64             6              74            1                0.940902
               75             6              76            6                0.915778
               75             6              79            6                0.927139
               75             6              80            1                0.935091
               75             6              81            1                0.942963
               76             6              77            6                0.904915
               76             6              82            1                0.949403
               76             6              83            1                0.927628
               77             6              78            6                0.936387
               77             6              84            1                0.941620
               77             6              85            1                0.936469
               78             6              79            6                0.916388
               78             6              86            1                0.932877
               78             6              87            1                0.938356
               79             6              88            1                0.943478
               79             6              89            1                0.939442
# -----------------------------------------------------------
$ MP2_Energies
   description: The MP2 energies
   geom. index: 1
   prop. index: 1
        Reference Energy:      -1171.2485125269
        Correlation Energy:       -5.0624494359
        Total MP2 Energy:      -1176.3109619628
# -----------------------------------------------------------
$ 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) :        0.3745930265
        Electronic Contribution:
                  0    
      0       0.209879
      1      -0.749113
      2      -0.323301
        Nuclear Contribution:
                  0    
      0      -0.249035
      1       0.827439
      2       0.441836
        Total Dipole moment:
                  0    
      0      -0.039156
      1       0.078326
      2       0.118536
# -----------------------------------------------------------
$ 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) :        0.3809147932
        Electronic Contribution:
                  0    
      0       0.208502
      1      -0.747773
      2      -0.321552
        Nuclear Contribution:
                  0    
      0      -0.249035
      1       0.827439
      2       0.441836
        Total Dipole moment:
                  0    
      0      -0.040533
      1       0.079666
      2       0.120285
# -----------------------------------------------------------
$ 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) :        0.4387885081
        Electronic Contribution:
                  0    
      0       0.187712
      1      -0.729524
      2      -0.313568
        Nuclear Contribution:
                  0    
      0      -0.249035
      1       0.827439
      2       0.441836
        Total Dipole moment:
                  0    
      0      -0.061323
      1       0.097916
      2       0.128269
# -------------------------------------------------------------
----------------------- !GEOMETRIES! ------------------------
# -------------------------------------------------------------
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    90 
    Geometry Index:     1 
    Coordinates:
               0 C     22.260000000000   20.710000000000   16.690000000000
               1 C     23.410000000000   21.320000000000   17.470000000000
               2 C     22.820000000000   21.810000000000   18.830000000000
               3 C     21.340000000000   22.040000000000   18.590000000000
               4 C     20.960000000000   21.020000000000   17.500000000000
               5 H     22.390000000000   19.660000000000   16.500000000000
               6 H     22.260000000000   21.190000000000   15.750000000000
               7 H     23.990000000000   22.160000000000   17.010000000000
               8 H     24.150000000000   20.560000000000   17.640000000000
               9 H     23.200000000000   22.700000000000   19.210000000000
              10 H     22.900000000000   21.090000000000   19.630000000000
              11 H     21.060000000000   23.080000000000   18.270000000000
              12 H     20.700000000000   21.800000000000   19.370000000000
              13 H     20.060000000000   21.360000000000   16.900000000000
              14 H     20.630000000000   20.120000000000   17.970000000000
              15 C     23.620000000000   18.450000000000   21.050000000000
              16 C     22.170000000000   18.190000000000   20.850000000000
              17 C     21.820000000000   18.110000000000   19.360000000000
              18 C     23.140000000000   17.850000000000   18.630000000000
              19 C     24.270000000000   17.900000000000   19.720000000000
              20 H     24.040000000000   18.030000000000   21.910000000000
              21 H     23.810000000000   19.510000000000   21.150000000000
              22 H     21.590000000000   19.010000000000   21.250000000000
              23 H     21.780000000000   17.300000000000   21.410000000000
              24 H     21.420000000000   19.080000000000   19.150000000000
              25 H     21.110000000000   17.310000000000   19.070000000000
              26 H     23.340000000000   18.550000000000   17.840000000000
              27 H     23.170000000000   16.800000000000   18.190000000000
              28 H     25.050000000000   18.650000000000   19.370000000000
              29 H     24.710000000000   16.930000000000   19.950000000000
              30 C     17.880000000000   20.870000000000   23.720000000000
              31 C     19.040000000000   20.280000000000   24.540000000000
              32 C     20.250000000000   19.960000000000   23.600000000000
              33 C     19.990000000000   20.960000000000   22.370000000000
              34 C     18.510000000000   21.360000000000   22.350000000000
              35 H     17.380000000000   21.680000000000   24.230000000000
              36 H     17.090000000000   20.140000000000   23.430000000000
              37 H     18.800000000000   19.420000000000   25.160000000000
              38 H     19.410000000000   21.070000000000   25.180000000000
              39 H     20.220000000000   18.930000000000   23.300000000000
              40 H     21.210000000000   20.080000000000   24.120000000000
              41 H     20.290000000000   20.680000000000   21.390000000000
              42 H     20.640000000000   21.820000000000   22.430000000000
              43 H     18.050000000000   20.990000000000   21.470000000000
              44 H     18.360000000000   22.440000000000   22.340000000000
              45 C     20.810000000000   16.690000000000   28.560000000000
              46 C     22.280000000000   17.050000000000   28.980000000000
              47 C     22.650000000000   18.430000000000   28.300000000000
              48 C     21.720000000000   18.450000000000   27.040000000000
              49 C     20.510000000000   17.550000000000   27.300000000000
              50 H     20.210000000000   17.040000000000   29.420000000000
              51 H     20.560000000000   15.620000000000   28.430000000000
              52 H     22.890000000000   16.200000000000   28.620000000000
              53 H     22.290000000000   17.120000000000   30.030000000000
              54 H     23.680000000000   18.560000000000   28.040000000000
              55 H     22.400000000000   19.260000000000   28.930000000000
              56 H     22.270000000000   18.130000000000   26.150000000000
              57 H     21.450000000000   19.530000000000   26.850000000000
              58 H     20.320000000000   16.880000000000   26.460000000000
              59 H     19.610000000000   18.200000000000   27.470000000000
              60 C     23.060000000000   25.070000000000   24.350000000000
              61 C     21.660000000000   24.530000000000   23.940000000000
              62 C     20.970000000000   24.190000000000   25.220000000000
              63 C     21.580000000000   24.980000000000   26.350000000000
              64 C     22.860000000000   25.640000000000   25.780000000000
              65 H     23.380000000000   25.810000000000   23.640000000000
              66 H     23.730000000000   24.190000000000   24.530000000000
              67 H     21.730000000000   23.640000000000   23.300000000000
              68 H     21.100000000000   25.280000000000   23.340000000000
              69 H     21.100000000000   23.120000000000   25.450000000000
              70 H     19.920000000000   24.350000000000   25.140000000000
              71 H     21.930000000000   24.280000000000   27.140000000000
              72 H     20.940000000000   25.710000000000   26.850000000000
              73 H     23.770000000000   25.570000000000   26.360000000000
              74 H     22.600000000000   26.690000000000   25.760000000000
              75 C     16.600000000000   26.410000000000   22.350000000000
              76 C     17.390000000000   25.370000000000   23.090000000000
              77 C     16.910000000000   25.470000000000   24.550000000000
              78 C     15.580000000000   26.150000000000   24.560000000000
              79 C     15.440000000000   26.890000000000   23.270000000000
              80 H     16.300000000000   26.020000000000   21.380000000000
              81 H     17.340000000000   27.210000000000   22.240000000000
              82 H     18.450000000000   25.490000000000   23.060000000000
              83 H     17.200000000000   24.370000000000   22.660000000000
              84 H     17.620000000000   26.170000000000   24.970000000000
              85 H     16.890000000000   24.570000000000   25.070000000000
              86 H     15.490000000000   26.920000000000   25.410000000000
              87 H     14.720000000000   25.520000000000   24.740000000000
              88 H     15.530000000000   27.960000000000   23.480000000000
              89 H     14.460000000000   26.880000000000   22.860000000000
