64
PABI index=00
C       -0.208062    3.018744    0.056576
C       -1.587579    3.272028    0.044391
C       -2.068676    4.571363    0.113889
C       -1.142323    5.612610    0.192096
C        0.228755    5.356216    0.199448
C        0.710900    4.045586    0.130315
H       -3.142111    4.765130    0.106040
H       -1.495965    6.644144    0.246947
H        0.933458    6.187804    0.258923
H        1.783780    3.842416    0.133079
C        0.041956    1.505082   -0.018576
N        0.858206    1.151303   -1.173571
N        0.706328    0.997517    1.178874
C        1.890974    0.552874   -0.720865
C        1.778282    0.428812    0.786148
C       -2.251431    1.972452   -0.041961
N       -3.442467    1.451493   -0.035697
N       -1.276860    1.019485   -0.108509
C       -3.248334    0.082637   -0.091072
C       -1.889626   -0.210512   -0.125411
C        2.978449    0.075240   -1.593363
C        4.311626    0.066359   -1.170297
C        2.669377   -0.336699   -2.895109
C        5.316715   -0.359427   -2.033030
H        4.569261    0.403041   -0.165941
C        3.673443   -0.772611   -3.749811
H        1.629218   -0.303497   -3.220209
C        4.999371   -0.786882   -3.319277
H        6.355248   -0.356787   -1.696598
H        3.422579   -1.099556   -4.760829
H        5.788972   -1.128199   -3.991954
C        2.676430   -0.284527    1.712612
C        3.222047   -1.526460    1.370968
C        2.919550    0.250003    2.981683
C        4.010467   -2.216393    2.285406
H        3.009063   -1.964641    0.395642
C        3.719124   -0.436455    3.887904
H        2.466400    1.206828    3.245076
C        4.266756   -1.669940    3.540614
H        4.425110   -3.189766    2.016102
H        3.911979   -0.009943    4.874237
H        4.891961   -2.210474    4.254378
C       -1.089810   -1.454045   -0.139552
C       -0.891943   -2.181904    1.038369
C       -0.462368   -1.878797   -1.315061
C       -0.083166   -3.313592    1.038998
H       -1.370048   -1.842850    1.958669
C        0.351022   -3.008332   -1.313108
H       -0.613917   -1.308187   -2.232751
C        0.541160   -3.727657   -0.135651
H        0.069100   -3.870309    1.965643
H        0.839995   -3.326606   -2.236046
H        1.179172   -4.614053   -0.132893
C       -4.401902   -0.832348   -0.103489
C       -4.274925   -2.203928   -0.359832
C       -5.679609   -0.313481    0.143502
C       -5.393045   -3.031369   -0.355938
H       -3.295937   -2.631941   -0.572889
C       -6.794580   -1.142794    0.145509
H       -5.773077    0.756333    0.330842
C       -6.657581   -2.507072   -0.101482
H       -5.273283   -4.097928   -0.558897
H       -7.782204   -0.719403    0.342008
H       -7.533861   -3.158840   -0.099533
64
PABI index=01
C       -0.209001    3.038118    0.073407
C       -1.591827    3.274885    0.054587
C       -2.088617    4.567081    0.146545
C       -1.176605    5.618258    0.252338
C        0.197447    5.378973    0.264647
C        0.695699    4.075959    0.173554
H       -3.164418    4.747070    0.134273
H       -1.543924    6.643914    0.324890
H        0.891471    6.217681    0.345609
H        1.770990    3.886067    0.180554
C        0.072844    1.535107   -0.024602
N        0.910358    1.202669   -1.165419
N        0.698843    1.000086    1.177383
C        1.925926    0.582712   -0.701433
C        1.773471    0.425849    0.799596
C       -2.247911    1.973974   -0.061709
N       -3.439569    1.450962   -0.048487
N       -1.275947    1.023808   -0.154817
C       -3.243742    0.084250   -0.122109
C       -1.883973   -0.207113   -0.172188
C        3.029558    0.113082   -1.557242
C        4.349068    0.062096   -1.095816
C        2.751891   -0.247929   -2.881206
C        5.370870   -0.355793   -1.942657
H        4.583440    0.359892   -0.073761
C        3.772148   -0.676314   -3.720253
H        1.723259   -0.180588   -3.236483
C        5.083924   -0.733344   -3.251402
H        6.398613   -0.386285   -1.575878
H        3.545349   -0.963522   -4.748854
H        5.886395   -1.068740   -3.911707
C        2.637834   -0.320234    1.732117
C        3.164587   -1.567270    1.379814
C        2.865568    0.187749    3.014804
C        3.919859   -2.288801    2.297737
H        2.961694   -1.984388    0.393149
C        3.632713   -0.530308    3.924609
H        2.426690    1.149046    3.285976
C        4.161933   -1.768843    3.566957
H        4.319318   -3.266180    2.020177
H        3.814153   -0.124679    4.921846
H        4.761293   -2.334221    4.283633
C       -1.087285   -1.451098   -0.195906
C       -0.986855   -2.250665    0.947599
C       -0.371187   -1.811956   -1.342004
C       -0.186658   -3.388260    0.943152
H       -1.536068   -1.963808    1.845733
C        0.434596   -2.946972   -1.344133
H       -0.448511   -1.187935   -2.233580
C        0.527321   -3.737535   -0.201193
H       -0.111854   -4.001355    1.843364
H        0.992737   -3.213928   -2.243892
H        1.158485   -4.628806   -0.201595
C       -4.394949   -0.833576   -0.137392
C       -4.276421   -2.185975   -0.483416
C       -5.661507   -0.336717    0.196681
C       -5.390874   -3.018422   -0.478018
H       -3.307361   -2.593235   -0.770498
C       -6.773035   -1.170662    0.199540
H       -5.749620    0.719956    0.450023
C       -6.643576   -2.517166   -0.134224
H       -5.278226   -4.069791   -0.751924
H       -7.751954   -0.765128    0.465121
H       -7.517141   -3.172569   -0.131488
64
PABI index=02
C       -0.222100    3.081030    0.081094
C       -1.612952    3.272056    0.053940
C       -2.151575    4.545687    0.172526
C       -1.278445    5.625150    0.309866
C        0.102762    5.432912    0.326804
C        0.643933    4.149796    0.210531
H       -3.233005    4.687776    0.155112
H       -1.681977    6.635445    0.403003
H        0.767804    6.292140    0.431894
H        1.724994    3.996411    0.222285
C        0.140661    1.605551   -0.036238
N        1.009174    1.297384   -1.148779
N        0.697374    1.033901    1.173827
C        1.991119    0.637617   -0.664388
C        1.772438    0.440578    0.825020
C       -2.246836    1.964713   -0.099780
N       -3.437747    1.433272   -0.064844
N       -1.278803    1.023333   -0.239005
C       -3.234969    0.070962   -0.162030
C       -1.872407   -0.211629   -0.244777
C        3.115867    0.166343   -1.489737
C        4.411130    0.051035   -0.974032
C        2.886007   -0.130288   -2.838905
C        5.455311   -0.367670   -1.792643
H        4.609584    0.299529    0.068465
C        3.927887   -0.560105   -3.649937
H        1.877410   -0.011784   -3.235975
C        5.214708   -0.682053   -3.127137
H        6.464066   -0.448638   -1.383361
H        3.738062   -0.797297   -4.698549
H        6.034335   -1.018540   -3.765439
C        2.575785   -0.354460    1.770586
C        3.081482   -1.606481    1.405279
C        2.762397    0.111774    3.075716
C        3.775871   -2.374562    2.333346
H        2.907884   -1.991234    0.400145
C        3.469759   -0.652803    3.995841
H        2.339469    1.077655    3.355742
C        3.978420   -1.896302    3.625630
H        4.157977   -3.355839    2.045416
H        3.619882   -0.279934    5.010891
H        4.530243   -2.498355    4.350559
C       -1.071291   -1.449416   -0.293974
C       -1.071790   -2.341251    0.784311
C       -0.254721   -1.720924   -1.397324
C       -0.273396   -3.479574    0.757329
H       -1.700427   -2.126955    1.650062
C        0.549965   -2.856469   -1.420500
H       -0.255207   -1.028130   -2.239887
C        0.541115   -3.739045   -0.343097
H       -0.279617   -4.165012    1.607105
H        1.185560   -3.052064   -2.286712
H        1.170288   -4.631533   -0.360422
C       -4.379983   -0.854720   -0.172730
C       -4.274016   -2.178421   -0.618681
C       -5.628122   -0.393776    0.265730
C       -5.380870   -3.020954   -0.605188
H       -3.321265   -2.552878   -0.992640
C       -6.732438   -1.237215    0.276038
H       -5.708388    0.643068    0.593217
C       -6.614072   -2.556947   -0.154990
H       -5.278614   -4.049573   -0.958188
H       -7.696907   -0.860512    0.624160
H       -7.481954   -3.219819   -0.146281
64
PABI index=04
C       -0.248507    3.173826    0.083824
C       -1.650505    3.264145    0.043194
C       -2.278896    4.491995    0.208341
C       -1.492793    5.627900    0.394240
C       -0.100992    5.539450    0.411105
C        0.531695    4.305161    0.252915
H       -3.367960    4.551199    0.183838
H       -1.972480    6.600425    0.522270
H        0.498845    6.440646    0.550992
H        1.620967    4.231521    0.267768
C        0.270846    1.764571   -0.046512
N        1.225474    1.504276   -1.075860
N        0.656199    1.107252    1.171905
C        2.115210    0.749344   -0.546128
C        1.727723    0.466045    0.896787
C       -2.229288    1.944241   -0.185878
N       -3.409570    1.386427   -0.088072
N       -1.263946    1.034069   -0.448422
C       -3.186770    0.034684   -0.243978
C       -1.823182   -0.213949   -0.419796
C        3.291454    0.271296   -1.287076
C        4.512088    0.017439   -0.651862
C        3.193140    0.110321   -2.675360
C        5.610912   -0.405328   -1.392961
H        4.610272    0.161631    0.423808
C        4.288032   -0.324585   -3.409562
H        2.243735    0.335975   -3.162078
C        5.498701   -0.585872   -2.768609
H        6.561266   -0.594995   -0.890575
H        4.200461   -0.456804   -4.489662
H        6.360306   -0.926455   -3.346606
C        2.373360   -0.438452    1.861865
C        2.852833   -1.690585    1.462526
C        2.425951   -0.076529    3.212191
C        3.389799   -2.562217    2.403362
H        2.777221   -1.995409    0.418851
C        2.978172   -0.944531    4.146062
H        2.022702    0.890908    3.514754
C        3.461804   -2.187997    3.742801
H        3.749436   -3.543295    2.087350
H        3.025251   -0.653305    5.197148
H        3.890571   -2.871618    4.478542
C       -0.998786   -1.424902   -0.552768
C       -1.098999   -2.469769    0.374057
C       -0.056289   -1.526259   -1.583609
C       -0.282223   -3.589588    0.265686
H       -1.821436   -2.391041    1.187890
C        0.766574   -2.644218   -1.685936
H        0.022204   -0.715606   -2.309167
C        0.653685   -3.681221   -0.763084
H       -0.370337   -4.394671    0.998005
H        1.497876   -2.704807   -2.494820
H        1.295643   -4.560970   -0.844195
C       -4.316133   -0.910448   -0.233929
C       -4.243569   -2.176260   -0.828847
C       -5.517440   -0.524223    0.374597
C       -5.333376   -3.040107   -0.791776
H       -3.331175   -2.485064   -1.339264
C       -6.605274   -1.388305    0.408532
H       -5.575952    0.471951    0.814167
C       -6.517484   -2.653123   -0.169628
H       -5.258173   -4.022728   -1.262902
H       -7.532709   -1.071265    0.890879
H       -7.372465   -3.332091   -0.142562
64
PABI index=06
C       -0.239868    3.284244    0.098239
C       -1.645154    3.271391    0.050414
C       -2.360979    4.448000    0.247985
C       -1.663728    5.635312    0.451087
C       -0.267550    5.654678    0.447349
C        0.453317    4.476185    0.264392
H       -3.451440    4.424067    0.223052
H       -2.214940    6.566003    0.600808
H        0.263493    6.597023    0.593907
H        1.544891    4.481879    0.269082
C        0.407779    1.948346   -0.003137
N        1.477571    1.734721   -0.894138
N        0.551706    1.170381    1.184082
C        2.223130    0.848219   -0.333247
C        1.603150    0.460465    1.000560
C       -2.159136    1.944528   -0.259269
N       -3.315390    1.348919   -0.089398
N       -1.197538    1.087849   -0.687564
C       -3.070216    0.016294   -0.338773
C       -1.715966   -0.173545   -0.640944
C        3.458152    0.355060   -0.950485
C        4.543608   -0.089876   -0.186415
C        3.563464    0.375921   -2.348388
C        5.707724   -0.521886   -0.813027
H        4.485951   -0.086058    0.901543
C        4.721506   -0.069395   -2.969671
H        2.718685    0.746964   -2.929647
C        5.794990   -0.521803   -2.202389
H        6.552312   -0.860965   -0.210440
H        4.792135   -0.060919   -4.058991
H        6.706834   -0.870551   -2.691662
C        2.020278   -0.586430    1.943610
C        2.474314   -1.827695    1.484070
C        1.868264   -0.371384    3.318350
C        2.785991   -2.833694    2.391736
H        2.549586   -2.019083    0.413903
C        2.197012   -1.374178    4.221393
H        1.484365    0.590069    3.662143
C        2.657679   -2.606322    3.759445
H        3.124044   -3.804833    2.025308
H        2.085980   -1.197959    5.293019
H        2.909689   -3.395953    4.470418
C       -0.864177   -1.342567   -0.895274
C       -0.994379   -2.517669   -0.143320
C        0.150809   -1.272658   -1.859701
C       -0.148196   -3.597728   -0.366843
H       -1.763017   -2.574590    0.628510
C        1.003415   -2.351403   -2.074387
H        0.259545   -0.357327   -2.443269
C        0.853048   -3.521571   -1.333695
H       -0.264837   -4.505124    0.229391
H        1.789151   -2.276958   -2.829234
H        1.517393   -4.370979   -1.506120
C       -4.178711   -0.952458   -0.313271
C       -4.152418   -2.147398   -1.043128
C       -5.317820   -0.656717    0.447199
C       -5.222474   -3.034582   -0.989090
H       -3.292866   -2.379220   -1.672463
C       -6.385354   -1.544783    0.500019
H       -5.345054    0.288998    0.989365
C       -6.341152   -2.740990   -0.213456
H       -5.184788   -3.960487   -1.567377
H       -7.262947   -1.300261    1.102773
H       -7.180710   -3.438277   -0.172521
64
PABI index=08
C       -0.196172    3.396998    0.100249
C       -1.595042    3.234612    0.080112
C       -2.445913    4.336020    0.219930
C       -1.889474    5.603102    0.305122
C       -0.499939    5.774510    0.241792
C        0.349698    4.678082    0.135409
H       -3.525940    4.181403    0.221669
H       -2.537269    6.476693    0.400939
H       -0.078817    6.780797    0.290298
H        1.433410    4.801540    0.112416
C        0.614448    2.171984    0.155772
N        1.725323    1.985823   -0.604499
N        0.543091    1.334279    1.262530
C        2.327966    0.939946   -0.070572
C        1.552934    0.517474    1.119507
C       -1.994595    1.885878   -0.212589
N       -3.165530    1.275661   -0.023845
N       -1.004483    1.070917   -0.719136
C       -2.934152   -0.004042   -0.347434
C       -1.523975   -0.136823   -0.748148
C        3.555755    0.390161   -0.645645
C        4.506705   -0.301165    0.117991
C        3.802839    0.592737   -2.012846
C        5.660411   -0.798804   -0.477642
H        4.350727   -0.436780    1.187625
C        4.951396    0.086781   -2.605506
H        3.070127    1.157661   -2.590069
C        5.882221   -0.615941   -1.840385
H        6.395031   -1.330931    0.130100
H        5.126908    0.243721   -3.671873
H        6.786436   -1.013526   -2.306180
C        1.732467   -0.637941    2.010570
C        2.127461   -1.886179    1.514713
C        1.407384   -0.516499    3.367668
C        2.216011   -2.983643    2.364400
H        2.337378   -2.005246    0.452036
C        1.506897   -1.612350    4.215554
H        1.069088    0.451903    3.738535
C        1.914702   -2.849041    3.717071
H        2.514180   -3.953955    1.961830
H        1.259765   -1.504025    5.273716
H        1.989234   -3.710766    4.383860
C       -0.703011   -1.300626   -1.107598
C       -0.877083   -2.546515   -0.492755
C        0.356822   -1.131357   -2.010932
C       -0.028374   -3.606100   -0.797308
H       -1.666356   -2.680242    0.247515
C        1.204586   -2.189537   -2.309393
H        0.510709   -0.149198   -2.459597
C        1.009635   -3.433639   -1.708814
H       -0.171327   -4.569727   -0.304507
H        2.030253   -2.040324   -3.007766
H        1.676893   -4.265446   -1.943982
C       -4.018945   -0.981367   -0.363409
C       -3.994023   -2.128268   -1.172062
C       -5.155081   -0.733175    0.425334
C       -5.066028   -3.012770   -1.171109
H       -3.141842   -2.317226   -1.823646
C       -6.217004   -1.625741    0.431641
H       -5.175811    0.174691    1.028465
C       -6.175314   -2.770624   -0.364119
H       -5.036889   -3.896523   -1.811553
H       -7.088571   -1.427367    1.058724
H       -7.013403   -3.470707   -0.361325
64
PABI index=10
C       -0.108897    3.442635    0.133529
C       -1.500003    3.214686    0.065409
C       -2.398505    4.285543    0.132761
C       -1.907890    5.581539    0.195068
C       -0.528278    5.813706    0.179572
C        0.370207    4.750741    0.145957
H       -3.469057    4.078319    0.095643
H       -2.599762    6.425109    0.235138
H       -0.151555    6.838186    0.208814
H        1.447197    4.924337    0.163970
C        0.783563    2.282954    0.263714
N        1.862561    2.076426   -0.517714
N        0.670077    1.418152    1.331405
C        2.426693    0.981138   -0.024626
C        1.642330    0.557848    1.159016
C       -1.893451    1.855335   -0.199455
N       -3.107889    1.297975   -0.024338
N       -0.937123    1.001177   -0.676546
C       -2.941093    0.020770   -0.351603
C       -1.520460   -0.173354   -0.738067
C        3.611965    0.389522   -0.639149
C        4.529527   -0.392055    0.078392
C        3.851655    0.635072   -2.001563
C        5.640687   -0.934075   -0.557492
H        4.381465   -0.562574    1.144103
C        4.957075    0.084150   -2.634328
H        3.146059    1.267649   -2.541231
C        5.853240   -0.707279   -1.915296
H        6.349700   -1.535958    0.014541
H        5.126264    0.274839   -3.696194
H        6.723743   -1.139950   -2.412958
C        1.764187   -0.630376    2.013928
C        2.091759   -1.884240    1.483306
C        1.445535   -0.529920    3.374829
C        2.121076   -3.007896    2.302110
H        2.291385   -1.986143    0.417105
C        1.487750   -1.652196    4.191987
H        1.157878    0.444275    3.772122
C        1.828745   -2.894720    3.658691
H        2.364431   -3.981340    1.871398
H        1.247080   -1.560223    5.253179
H        1.857051   -3.777366    4.301257
C       -0.740330   -1.368394   -1.078096
C       -1.003164   -2.623122   -0.513811
C        0.380327   -1.219390   -1.910860
C       -0.179289   -3.707798   -0.797990
H       -1.839609   -2.745276    0.174519
C        1.198187   -2.304126   -2.194476
H        0.600750   -0.231340   -2.316301
C        0.916700   -3.554679   -1.642942
H       -0.389591   -4.677845   -0.343397
H        2.068789   -2.170402   -2.839666
H        1.561541   -4.407930   -1.863603
C       -4.061824   -0.914816   -0.365417
C       -4.092756   -2.039214   -1.204481
C       -5.173656   -0.645580    0.449974
C       -5.197765   -2.882461   -1.209285
H       -3.258056   -2.241164   -1.875043
C       -6.269318   -1.496405    0.449322
H       -5.148781    0.244557    1.079019
C       -6.283942   -2.619656   -0.377874
H       -5.212942   -3.749092   -1.873155
H       -7.122656   -1.282964    1.096188
H       -7.148221   -3.287147   -0.379616
64
PABI index=12
C        0.169987    3.445106    0.193623
C       -1.226433    3.263028    0.069989
C       -2.082385    4.371330    0.103711
C       -1.550272    5.650164    0.174982
C       -0.163859    5.834339    0.202803
C        0.692953    4.738840    0.209143
H       -3.157611    4.201959    0.030094
H       -2.214324    6.516693    0.186653
H        0.249207    6.844522    0.236921
H        1.774470    4.871018    0.266108
C        1.030770    2.275576    0.372906
N        2.158068    2.061347   -0.334504
N        0.758425    1.326935    1.328269
C        2.606783    0.889929    0.099139
C        1.684167    0.414615    1.160120
C       -1.711794    1.933322   -0.214894
N       -2.972646    1.489210   -0.007854
N       -0.862337    1.003498   -0.745146
C       -2.942832    0.212712   -0.364019
C       -1.559695   -0.106385   -0.805839
C        3.820399    0.287807   -0.443517
C        4.623381   -0.593702    0.296307
C        4.217465    0.636483   -1.745352
C        5.779246   -1.127779   -0.261234
H        4.351504   -0.846434    1.320641
C        5.366678    0.092471   -2.301054
H        3.598126    1.342060   -2.300007
C        6.149689   -0.794729   -1.562196
H        6.399133   -1.806624    0.327866
H        5.659056    0.363304   -3.317706
H        7.055223   -1.220894   -1.999280
C        1.633001   -0.858372    1.887171
C        1.972956   -2.070598    1.273055
C        1.125881   -0.877039    3.194287
C        1.829338   -3.271016    1.960116
H        2.315495   -2.078013    0.238901
C        0.995765   -2.076450    3.881225
H        0.829937    0.068207    3.650754
C        1.350035   -3.277647    3.267107
H        2.082917   -4.209188    1.462639
H        0.608746   -2.077911    4.902332
H        1.242046   -4.221050    3.806620
C       -0.905599   -1.366981   -1.171529
C       -1.284836   -2.597619   -0.620343
C        0.218016   -1.316978   -2.012336
C       -0.572270   -3.753382   -0.923976
H       -2.123016   -2.647030    0.074709
C        0.921442   -2.473140   -2.318780
H        0.530066   -0.348867   -2.405706
C        0.525209   -3.697291   -1.778502
H       -0.871552   -4.703742   -0.477757
H        1.791290   -2.419321   -2.976696
H        1.080935   -4.606737   -2.016743
C       -4.146867   -0.613742   -0.348874
C       -4.319089   -1.704499   -1.214530
C       -5.192467   -0.266965    0.522414
C       -5.498109   -2.440552   -1.192122
H       -3.535229   -1.963179   -1.925967
C       -6.363086   -1.011141    0.548191
H       -5.056716    0.597223    1.173192
C       -6.518764   -2.102476   -0.306660
H       -5.622976   -3.281776   -1.876804
H       -7.164476   -0.738652    1.237937
H       -7.441669   -2.685932   -0.287265
64
PABI index=14
C        0.583923    3.342200    0.132532
C       -0.826269    3.314024    0.005134
C       -1.548389    4.515462    0.042910
C       -0.878448    5.727491    0.102596
C        0.521455    5.758169    0.120540
C        1.247304    4.575829    0.134037
H       -2.636226    4.467681   -0.022082
H       -1.443541    6.661650    0.112297
H        1.044372    6.716362    0.144720
H        2.336641    4.579712    0.190686
C        1.332134    2.114476    0.343505
N        2.569807    1.907304   -0.160609
N        0.844218    1.079916    1.099264
C        2.881465    0.672305    0.205268
C        1.741543    0.131230    0.990077
C       -1.498262    2.063057   -0.268882
N       -2.782466    1.799162    0.068898
N       -0.853175    1.033910   -0.900409
C       -2.972059    0.537603   -0.286644
C       -1.703974    0.036583   -0.878841
C        4.179951    0.085840   -0.112923
C        4.766902   -0.915718    0.675697
C        4.891485    0.583472   -1.217306
C        6.022067   -1.418856    0.353823
H        4.247039   -1.287023    1.558378
C        6.139690    0.070970   -1.539978
H        4.435230    1.378323   -1.807955
C        6.708091   -0.934423   -0.757493
H        6.470789   -2.192285    0.980359
H        6.678252    0.458797   -2.407085
H        7.691714   -1.335537   -1.010894
C        1.469081   -1.220018    1.489765
C        1.912155   -2.361119    0.808318
C        0.637753   -1.377075    2.608513
C        1.552816   -3.628978    1.252053
H        2.512744   -2.255425   -0.094914
C        0.289785   -2.644705    3.054132
H        0.266023   -0.482193    3.108762
C        0.749711   -3.775535    2.379332
H        1.892567   -4.508624    0.702112
H       -0.350362   -2.754485    3.931991
H        0.471283   -4.772376    2.727909
C       -1.288723   -1.308819   -1.287847
C       -1.756428   -2.457253   -0.635534
C       -0.304362   -1.443480   -2.278141
C       -1.269932   -3.711994   -0.985664
H       -2.482760   -2.365195    0.172043
C        0.170527   -2.698853   -2.632186
H        0.081917   -0.540939   -2.753088
C       -0.314304   -3.838006   -1.989877
H       -1.632240   -4.596920   -0.459060
H        0.929263   -2.791637   -3.412067
H        0.063360   -4.824921   -2.265737
C       -4.270327   -0.113871   -0.135713
C       -4.679889   -1.172752   -0.960402
C       -5.162148    0.375754    0.832799
C       -5.940034   -1.738516   -0.804513
H       -4.016700   -1.540544   -1.742821
C       -6.414983   -0.198854    0.990909
H       -4.841439    1.214062    1.451806
C       -6.807215   -1.260203    0.174932
H       -6.249384   -2.556561   -1.458097
H       -7.095290    0.183711    1.754530
H       -7.794496   -1.710280    0.298627
64
PABI index=16
C        0.706830    3.300015    0.063965
C       -0.705763    3.299542   -0.063688
C       -1.396255    4.520283   -0.043682
C       -0.700173    5.718561   -0.008514
C        0.699995    5.718950    0.006362
C        1.396700    4.521069    0.042721
H       -2.485179    4.497451   -0.102416
H       -1.245510    6.664432   -0.014793
H        1.244820    6.665120    0.011684
H        2.485641    4.498874    0.101455
C        1.437964    2.071740    0.307957
N        2.710214    1.866993   -0.110452
N        0.887697    1.018066    0.986910
C        2.983370    0.618745    0.236149
C        1.782285    0.062880    0.913128
C       -1.436497    2.070824   -0.306887
N       -2.709153    1.866702    0.110812
N       -0.886333    1.016708   -0.985239
C       -2.982720    0.618596   -0.235818
C       -1.781534    0.062038   -0.912025
C        4.297717    0.027866    0.000250
C        4.808853   -1.009251    0.795440
C        5.100705    0.555842   -1.024297
C        6.080909   -1.516572    0.556955
H        4.215815   -1.405696    1.619097
C        6.365819    0.039499   -1.264366
H        4.701488    1.376920   -1.620334
C        6.859246   -1.000798   -0.476635
H        6.469754   -2.318124    1.188136
H        6.976364    0.451445   -2.070497
H        7.856118   -1.405011   -0.664951
C        1.457872   -1.299435    1.347190
C        1.929522   -2.425037    0.658886
C        0.549847   -1.478858    2.401138
C        1.520262   -3.700303    1.032754
H        2.595241   -2.299660   -0.195103
C        0.153590   -2.754296    2.779061
H        0.158237   -0.594766    2.905408
C        0.640255   -3.869770    2.097807
H        1.882893   -4.567444    0.477539
H       -0.546004   -2.881811    3.607790
H        0.322989   -4.872584    2.391757
C       -1.457800   -1.300417   -1.346156
C       -1.931028   -2.425895   -0.658734
C       -0.549036   -1.480214   -2.399414
C       -1.522622   -3.701370   -1.032834
H       -2.597345   -2.300298    0.194752
C       -0.153615   -2.755840   -2.777564
H       -0.156236   -0.596249   -2.902981
C       -0.641886   -3.871176   -2.097228
H       -1.886547   -4.568432   -0.478338
H        0.546558   -2.883624   -3.605763
H       -0.325319   -4.874151   -2.391383
C       -4.297522    0.028401   -0.000586
C       -4.809121   -1.007892   -0.796535
C       -5.100419    0.556283    1.024068
C       -6.081571   -1.514531   -0.558685
H       -4.216111   -1.404239   -1.620264
C       -6.365935    0.040618    1.263503
H       -4.700839    1.376750    1.620706
C       -6.859841   -0.998872    0.475012
H       -6.470772   -2.315449   -1.190452
H       -6.976413    0.452474    2.069732
H       -7.857022   -1.402553    0.662828
64
PABI index=18
C        0.707485    3.279290    0.054501
C       -0.708627    3.279465   -0.053893
C       -1.396741    4.502159   -0.022276
C       -0.700588    5.700179    0.003863
C        0.699777    5.700061   -0.002104
C        1.395756    4.501922    0.023467
H       -2.486338    4.479525   -0.065715
H       -1.246028    6.646000    0.006349
H        1.245373    6.645794   -0.004139
H        2.485349    4.479139    0.066882
C        1.451289    2.057668    0.291940
N        2.731199    1.872040   -0.119872
N        0.912497    0.993164    0.961833
C        3.017647    0.625737    0.220817
C        1.819869    0.050280    0.887795
C       -1.452333    2.057950   -0.291849
N       -2.732358    1.871896    0.119540
N       -0.912946    0.993669   -0.961510
C       -3.018228    0.625516   -0.221245
C       -1.819977    0.050398   -0.887666
C        4.340510    0.051881   -0.010788
C        4.858304   -0.984877    0.780448
C        5.143846    0.595944   -1.026526
C        6.137616   -1.476007    0.546742
H        4.264518   -1.393907    1.597382
C        6.416362    0.095850   -1.261860
H        4.739072    1.416383   -1.619694
C        6.916652   -0.944149   -0.478086
H        6.531490   -2.277532    1.174832
H        7.027290    0.520312   -2.061181
H        7.919285   -1.335616   -0.662698
C        1.509854   -1.318011    1.313779
C        1.993563   -2.434439    0.618995
C        0.602476   -1.513194    2.365425
C        1.595545   -3.716015    0.983361
H        2.660299   -2.296838   -0.232401
C        0.218053   -2.794819    2.734396
H        0.201533   -0.636301    2.874899
C        0.715566   -3.900928    2.045868
H        1.967228   -4.576059    0.423073
H       -0.481318   -2.934554    3.561337
H        0.407009   -4.908637    2.332201
C       -1.509226   -1.317820   -1.313270
C       -1.993014   -2.434357   -0.618707
C       -0.601061   -1.512797   -2.364290
C       -1.594295   -3.715827   -0.982679
H       -2.660370   -2.296913    0.232228
C       -0.215950   -2.794321   -2.732880
H       -0.200079   -0.635812   -2.873573
C       -0.713540   -3.900537   -2.044578
H       -1.966046   -4.575945   -0.422551
H        0.484028   -2.933890   -3.559337
H       -0.404438   -4.908167   -2.330602
C       -4.340982    0.051156    0.009846
C       -4.858104   -0.985682   -0.781708
C       -5.144865    0.594795    1.025368
C       -6.137326   -1.477307   -0.548530
H       -4.263861   -1.394401   -1.598470
C       -6.417285    0.094206    1.260183
H       -4.740604    1.415304    1.618790
C       -6.916917   -0.945869    0.476092
H       -6.530681   -2.278893   -1.176867
H       -7.028651    0.518341    2.059343
H       -7.919476   -1.337721    0.660290
