72
1-K.log
Al        5.315336    0.017686    2.270485
N        6.877883   -1.141973    2.105984
N        6.455021    1.597217    2.618513
C        8.225049   -0.812222    1.943436
C        8.586709    0.589844    2.032850
H        9.632066    0.800269    1.819681
C        7.816881    1.658833    2.386781
C        9.219602   -1.731136    1.728070
H        9.033996   -2.798451    1.699399
H       10.248002   -1.395626    1.642940
C        8.471719    3.012033    2.484424
H        8.375319    3.444783    3.488333
H        7.996279    3.731164    1.803066
H        9.535198    2.955228    2.238083
C        6.565301   -2.522330    1.995548
C        6.246825   -3.265937    3.157754
C        5.911627   -4.616054    3.029409
H        5.662356   -5.191301    3.918337
C        5.882398   -5.238925    1.786745
H        5.618190   -6.291476    1.707634
C        6.177787   -4.500642    0.648611
H        6.134451   -4.975660   -0.331846
C        6.517073   -3.148617    0.730818
C        6.283152   -2.600063    4.520117
H        5.842453   -1.598720    4.391033
C        5.456133   -3.316085    5.579213
H        4.427903   -3.489047    5.244911
H        5.417065   -2.716716    6.495554
H        5.888359   -4.287556    5.850949
C        7.720506   -2.406812    5.003228
H        8.318026   -1.844341    4.279848
H        8.206994   -3.379976    5.150311
H        7.740832   -1.876694    5.964540
C        6.780939   -2.375634   -0.545355
H        7.098853   -1.367973   -0.260402
C        7.904808   -2.999072   -1.367848
H        8.827653   -3.042085   -0.781542
H        8.101363   -2.407845   -2.270037
H        7.652131   -4.016583   -1.693435
C        5.499749   -2.253058   -1.369323
H        4.705454   -1.767502   -0.792612
H        5.131402   -3.240380   -1.676379
H        5.670114   -1.665531   -2.279536
C        5.901208    2.592833    3.459094
C        5.246280    3.723167    2.924434
C        4.688873    4.664084    3.793373
H        4.177690    5.532446    3.378262
C        4.779124    4.514625    5.171809
H        4.348350    5.262026    5.834659
C        5.415011    3.395093    5.696213
H        5.477219    3.268771    6.776715
C        5.967261    2.419845    4.863239
C        5.119631    3.907900    1.427403
H        5.791417    3.176386    0.961901
C        3.698767    3.588627    0.965615
H        3.422963    2.563569    1.236490
H        3.602225    3.694164   -0.121626
H        2.975169    4.268274    1.433974
C        5.537957    5.303467    0.973014
H        6.550766    5.552455    1.308392
H        4.864684    6.076308    1.363940
H        5.514863    5.379814   -0.119931
C        6.640378    1.200663    5.466400
H        6.774974    0.465987    4.661704
C        8.033186    1.537623    5.996638
H        8.680649    1.911586    5.197531
H        8.514106    0.649243    6.422156
H        7.983632    2.303676    6.781765
C        5.787638    0.544003    6.547868
H        4.798758    0.273531    6.162352
H        5.642534    1.199491    7.415507
H        6.269284   -0.371752    6.910951
73
1.log
Al        9.852398    1.456383    3.325262
N        8.881806    2.858435    4.426984
N       10.375231    2.948008    2.053709
C        8.796207    4.181534    4.245052
C        9.336711    4.830778    3.129428
H        9.174789    5.901079    3.067851
C       10.062773    4.249016    2.084300
C        8.085547    5.025463    5.264268
H        7.027382    4.751024    5.335376
H        8.152472    6.086855    5.021308
H        8.504111    4.863209    6.262932
C       10.507715    5.143910    0.963182
H       10.163081    4.757332   -0.001550
H       11.600568    5.180751    0.897420
H       10.133270    6.160633    1.090115
C        8.256758    2.294948    5.588088
C        6.886389    1.963620    5.538664
C        6.315033    1.343777    6.650350
H        5.261073    1.077903    6.628534
C        7.070190    1.056976    7.782433
H        6.607328    0.571442    8.637065
C        8.415330    1.393885    7.815496
H        9.006490    1.170975    8.701909
C        9.033988    2.016818    6.727437
C        6.063187    2.229352    4.291705
H        6.527441    3.066062    3.753744
C        6.100307    1.018988    3.357984
H        7.129792    0.740104    3.096205
H        5.556066    1.219471    2.428538
H        5.643427    0.146185    3.837633
C        4.622599    2.627327    4.595967
H        4.568154    3.460076    5.304619
H        4.050174    1.795541    5.020143
H        4.108884    2.929834    3.678526
C       10.504993    2.376697    6.817454
H       10.789970    2.883975    5.885852
C       10.772816    3.343375    7.970372
H       10.174731    4.256583    7.886791
H       11.827874    3.633904    7.997372
H       10.534896    2.884722    8.936671
C       11.373715    1.126881    6.948335
H       11.223548    0.449254    6.100968
H       11.134507    0.573940    7.863805
H       12.435565    1.392082    6.989770
C       11.157268    2.466096    0.952411
C       12.563533    2.558517    1.015160
C       13.309972    2.008745   -0.027555
H       14.395129    2.067011    0.006422
C       12.691149    1.384669   -1.105267
H       13.290176    0.959843   -1.905941
C       11.306965    1.307572   -1.153358
H       10.822024    0.820109   -1.997213
C       10.514810    1.843750   -0.133727
C       13.252874    3.196064    2.207362
H       12.552013    3.909627    2.659652
C       13.569770    2.142364    3.269216
H       12.668434    1.599229    3.583263
H       14.018198    2.599134    4.158311
H       14.273043    1.398571    2.878274
C       14.511120    3.971145    1.829749
H       14.322033    4.696888    1.032169
H       15.312485    3.307313    1.488310
H       14.898408    4.514728    2.696761
C        9.004617    1.742516   -0.236931
H        8.568197    2.258777    0.628755
C        8.482901    2.431593   -1.497147
H        8.787335    3.482044   -1.545904
H        7.389483    2.396329   -1.535090
H        8.857147    1.941023   -2.402629
C        8.543931    0.286535   -0.188661
H        8.871024   -0.202497    0.735452
H        8.952985   -0.284046   -1.030242
H        7.451984    0.220148   -0.242569
166
2.log
C       -4.344318    4.979780   -5.584783
C       -3.560419    4.442810   -6.563269
C       -2.203375    4.801108   -6.750935
C       -1.569155    5.673651   -5.907137
C       -2.355159    6.188907   -4.833622
C       -3.689720    5.869171   -4.681038
H       -5.406063    4.765639   -5.489587
H       -0.534557    5.986111   -6.036458
H       -1.892690    6.870714   -4.123382
H       -4.255142    6.307365   -3.861716
C       -4.321592    2.854362   -8.707659
C       -3.555331    2.510861  -10.030687
C       -3.574698    1.055798  -10.356743
C       -4.099889    0.105357   -9.548613
C       -2.142938    4.013984   -8.038092
C       -3.464013    3.644146   -7.832545
Al       -1.796514    3.556382   -9.884342
N        0.010504    3.048548  -10.363858
N       -1.896963    4.992832  -11.217138
C        0.854580    3.857816  -11.024699
C        0.466961    5.053371  -11.641348
H        1.256078    5.613954  -12.128686
C       -0.831620    5.559803  -11.789367
C        2.303041    3.478626  -11.141917
H        2.794534    3.516189  -10.165114
H        2.829754    4.152657  -11.818082
H        2.422595    2.451405  -11.498680
C       -0.995313    6.788923  -12.634559
H       -1.865716    6.721082  -13.292081
H       -0.105543    6.975897  -13.237362
H       -1.158040    7.661769  -11.993276
C        0.557511    1.822850   -9.846834
C        1.262417    1.811460   -8.627464
C        1.873415    0.615782   -8.236811
H        2.426999    0.591670   -7.299700
C        1.775040   -0.534007   -9.006751
H        2.263552   -1.449925   -8.685456
C        1.024886   -0.517871  -10.177096
H        0.921692   -1.429136  -10.760200
C        0.398157    0.650423  -10.614837
C        1.356159    3.016762   -7.708035
H        0.875253    3.869389   -8.204779
C        0.596828    2.752078   -6.406438
H       -0.459564    2.538253   -6.589395
H        0.647583    3.619864   -5.741021
H        1.031466    1.896703   -5.872974
C        2.801626    3.394885   -7.382920
H        3.406701    3.584870   -8.274970
H        3.300685    2.600032   -6.817190
H        2.829725    4.297462   -6.764466
C       -0.422290    0.662109  -11.891245
H       -1.222082    1.401429  -11.747002
C        0.384058    1.121526  -13.107112
H        0.699787    2.165948  -13.022904
H       -0.218692    1.036676  -14.018206
H        1.279558    0.503616  -13.243516
C       -1.090435   -0.679747  -12.171881
H       -1.613562   -1.061034  -11.288974
H       -0.367300   -1.437427  -12.494269
H       -1.824387   -0.576053  -12.978268
C       -3.208423    5.429340  -11.609014
C       -3.855672    4.705548  -12.636431
C       -5.142483    5.092249  -13.011002
H       -5.658261    4.540623  -13.793302
C       -5.784759    6.153806  -12.382916
H       -6.789998    6.437815  -12.684008
C       -5.145207    6.835583  -11.359696
H       -5.654230    7.655395  -10.855698
C       -3.851047    6.492974  -10.951382
C       -3.180801    3.521158  -13.307226
H       -2.482559    3.086569  -12.575938
C       -4.168097    2.423264  -13.690437
H       -4.830537    2.169418  -12.856170
H       -3.632071    1.512978  -13.982731
H       -4.796432    2.711646  -14.541381
C       -2.351234    3.950051  -14.518082
H       -1.526685    4.612669  -14.238011
H       -2.973855    4.477961  -15.249869
H       -1.915404    3.078880  -15.018450
C       -3.218066    7.267713   -9.812648
H       -2.234120    6.827389   -9.603707
C       -3.032304    8.744845  -10.163977
H       -2.449801    8.896784  -11.077592
H       -2.528454    9.275487   -9.350088
H       -4.002925    9.230293  -10.318249
C       -4.062696    7.151701   -8.545088
H       -4.292919    6.110593   -8.312283
H       -5.012719    7.688099   -8.657963
H       -3.541870    7.574444   -7.680278
Al       -5.041797    1.055258   -8.145332
N       -5.164997    0.408440   -6.335950
N       -6.968835    0.877469   -8.462052
C       -5.945468   -0.671591   -6.136461
C       -7.068160   -0.954909   -6.920049
H       -7.648176   -1.824925   -6.631372
C       -7.634736   -0.137279   -7.921673
C       -5.619239   -1.606994   -5.010844
H       -4.660501   -2.100272   -5.209411
H       -6.386837   -2.372516   -4.890478
H       -5.496674   -1.073417   -4.064761
C       -9.042156   -0.454692   -8.333605
H       -9.066430   -1.379420   -8.919877
H       -9.483219    0.340587   -8.937410
H       -9.667291   -0.620294   -7.452339
C       -4.206264    0.772544   -5.329356
C       -2.890200    0.283550   -5.415920
C       -1.952034    0.722793   -4.477281
H       -0.925160    0.369598   -4.553261
C       -2.310982    1.596807   -3.464265
H       -1.571050    1.934441   -2.743820
C       -3.624077    2.045003   -3.371715
H       -3.887319    2.733702   -2.575348
C       -4.597013    1.659234   -4.296860
C       -2.450942   -0.678671   -6.501726
H       -3.333466   -0.982560   -7.077660
C       -1.479926    0.002283   -7.462072
H       -1.868923    0.960604   -7.829166
H       -1.274758   -0.626344   -8.335403
H       -0.526339    0.202143   -6.961574
C       -1.816595   -1.942213   -5.921727
H       -2.481957   -2.457814   -5.220786
H       -0.891978   -1.711133   -5.380935
H       -1.557988   -2.644026   -6.721014
C       -6.012156    2.219199   -4.205797
H       -6.273885    2.569658   -5.218514
C       -7.073523    1.189938   -3.797037
H       -7.277672    0.443067   -4.565027
H       -8.021292    1.699126   -3.591080
H       -6.778332    0.672234   -2.876674
C       -6.135652    3.397447   -3.241215
H       -5.358876    4.151302   -3.380421
H       -6.086071    3.056279   -2.200369
H       -7.108624    3.883136   -3.371335
C       -7.504812    1.706957   -9.497316
C       -7.761822    3.060846   -9.177397
C       -8.119646    3.930035  -10.207680
H       -8.302839    4.977498   -9.986338
C       -8.225032    3.483014  -11.520409
H       -8.494756    4.177306  -12.311867
C       -7.982485    2.151336  -11.815482
H       -8.067321    1.802286  -12.843362
C       -7.617856    1.235376  -10.822095
C       -7.657799    3.543265   -7.741152
H       -6.748890    3.093832   -7.309820
C       -7.512682    5.054175   -7.618696
H       -6.684261    5.436172   -8.225897
H       -7.321530    5.333808   -6.577885
H       -8.425887    5.575956   -7.926971
C       -8.835745    3.051835   -6.897760
H       -8.891216    1.959526   -6.866655
H       -9.784821    3.427857   -7.296318
H       -8.743130    3.406166   -5.864743
C       -7.399398   -0.212175  -11.224402
H       -7.065850   -0.772184  -10.341567
C       -8.703502   -0.829292  -11.739610
H       -9.535684   -0.707778  -11.041080
H       -8.576883   -1.899066  -11.936319
H       -9.003006   -0.358418  -12.682888
C       -6.319679   -0.366000  -12.294937
H       -5.360972    0.031400  -11.955497
H       -6.601518    0.151885  -13.219388
H       -6.181805   -1.423433  -12.544593
H       -4.058603   -0.931525   -9.886674
H       -3.150839    0.797454  -11.336288
H       -4.074980    3.030489  -10.851090
H       -5.225635    3.442538   -8.942109
166
3.log
C       -6.112680    4.457497   -9.075374
C       -4.994261    3.930475   -8.441211
C       -4.089666    4.763668   -7.779256
C       -4.333498    6.112957   -7.575706
C       -5.491691    6.635389   -8.163499
C       -6.338639    5.831573   -8.925803
H       -6.814032    3.860216   -9.649631
H       -3.670101    6.752898   -6.995644
H       -5.729283    7.690933   -8.041207
H       -7.212171    6.277126   -9.396585
C       -3.691840    1.851083   -9.299642
C       -2.432558    1.959723   -9.782668
C       -3.386899    2.443269   -5.377081
C       -2.733583    3.379040   -6.103030
C       -3.082978    3.664445   -7.532728
C       -4.193214    2.665937   -8.147400
H       -4.418300    1.171236   -9.756372
H       -2.156853    1.308548  -10.616322
H       -3.087346    2.326257   -4.333278
H       -1.949029    3.996256   -5.650428
Al       -1.712865    3.611664   -9.035239
N        0.169416    3.856395   -8.635586
N       -1.670576    4.960197  -10.496037
C        1.064893    4.157085   -9.583677
C        0.694574    4.581827  -10.862291
H        1.501832    4.737395  -11.568051
C       -0.567627    5.061903  -11.251613
C        2.527250    4.097506   -9.261647
H        2.765237    4.786185   -8.443598
H        3.135001    4.362776  -10.127026
H        2.821405    3.102823   -8.913199
C       -0.610530    5.815571  -12.550707
H       -0.861257    6.867632  -12.380570
H       -1.386782    5.429533  -13.214084
H        0.351405    5.767109  -13.061998
C        0.636591    3.540906   -7.318488
C        0.665390    4.552324   -6.340206
C        0.996722    4.193698   -5.031227
H        1.006104    4.960717   -4.258622
C        1.315355    2.881343   -4.704877
H        1.557766    2.616995   -3.679059
C        1.349099    1.911956   -5.700042
H        1.630174    0.890660   -5.449691
C        1.019340    2.218780   -7.021651
C        0.392754    6.006329   -6.677865
H        0.209924    6.073359   -7.758065
C       -0.846550    6.544591   -5.967285
H       -1.749273    6.003984   -6.266437
H       -0.997449    7.604827   -6.200518
H       -0.753654    6.455482   -4.878556
C        1.608221    6.876301   -6.356281
H        2.511634    6.521522   -6.862709
H        1.819082    6.883139   -5.280987
H        1.436283    7.913523   -6.662398
C        1.094606    1.148537   -8.093959
H        0.945267    1.630209   -9.067500
C        2.461548    0.463824   -8.111324
H        3.288317    1.175237   -8.211053
H        2.525523   -0.244930   -8.942899
H        2.632665   -0.102925   -7.189190
C       -0.002062    0.104442   -7.926699
H       -1.000370    0.552108   -7.865291
H        0.162819   -0.478093   -7.015219
H       -0.007997   -0.597001   -8.767733
C       -2.797345    5.744214  -10.942976
C       -3.695147    5.237814  -11.903807
C       -4.695803    6.088170  -12.385937
H       -5.395513    5.705872  -13.127064
C       -4.802000    7.398949  -11.951787
H       -5.578472    8.047307  -12.348959
C       -3.922673    7.875569  -10.987223
H       -4.031664    8.895024  -10.628959
C       -2.917142    7.066608  -10.455597
C       -3.628413    3.824258  -12.455854
H       -2.787545    3.307504  -11.978343
C       -4.901345    3.047482  -12.119027
H       -5.109174    3.070243  -11.048942
H       -4.807746    1.999200  -12.426586
H       -5.769425    3.472091  -12.638565
C       -3.422476    3.794119  -13.971938
H       -2.503371    4.291655  -14.294379
H       -4.254999    4.280744  -14.492783
H       -3.376685    2.759900  -14.328310
C       -1.998024    7.600808   -9.365488
H       -1.870014    6.782789   -8.638007
C       -0.602236    7.998820   -9.858046
H       -0.000827    7.152533  -10.196483
H       -0.045927    8.482592   -9.046628
H       -0.671535    8.723413  -10.678495
C       -2.592162    8.797517   -8.626818
H       -3.628355    8.628693   -8.324480
H       -2.566981    9.700452   -9.247912
H       -2.004463    9.015838   -7.729356
Al       -4.764225    1.604402   -6.474449
N       -4.770466   -0.370757   -6.303064
N       -6.642797    1.747678   -5.925611
C       -5.615624   -1.020479   -5.489060
C       -6.726362   -0.423078   -4.882432
H       -7.314948   -1.059243   -4.232157
C       -7.262514    0.835283   -5.164576
C       -5.420504   -2.483174   -5.200333
H       -5.174481   -3.051037   -6.101060
H       -6.316825   -2.907907   -4.746798
H       -4.589220   -2.632010   -4.505567
C       -8.646125    1.104618   -4.647784
H       -9.380848    1.003995   -5.455233
H       -8.752059    2.123441   -4.268031
H       -8.910993    0.394521   -3.863231
C       -3.728870   -1.169486   -6.890127
C       -3.905065   -1.622490   -8.214420
C       -2.932031   -2.459443   -8.763723
H       -3.049461   -2.816797   -9.783200
C       -1.827553   -2.858739   -8.020753
H       -1.084519   -3.518829   -8.460419
C       -1.674193   -2.407663   -6.717757
H       -0.802685   -2.713819   -6.141713
C       -2.606776   -1.551576   -6.126262
C       -5.157306   -1.270907   -8.995864
H       -5.449259   -0.255330   -8.698071
C       -4.944207   -1.275747  -10.506079
H       -4.040315   -0.731437  -10.796251
H       -5.797156   -0.807993  -11.009780
H       -4.861707   -2.295724  -10.898725
C       -6.333551   -2.183863   -8.638934
H       -6.644164   -2.075218   -7.596189
H       -6.080211   -3.236636   -8.811424
H       -7.203545   -1.946456   -9.262780
C       -2.373329   -1.081183   -4.700185
H       -3.279081   -0.566305   -4.355796
C       -2.076723   -2.238000   -3.743282
H       -2.823075   -3.037197   -3.783734
H       -2.027032   -1.876771   -2.711448
H       -1.107173   -2.695640   -3.969108
C       -1.221314   -0.079897   -4.630423
H       -1.363052    0.761561   -5.313306
H       -0.273884   -0.572353   -4.882531
H       -1.119670    0.324965   -3.617089
C       -7.444780    2.867159   -6.335532
C       -7.368329    4.082819   -5.631781
C       -8.173298    5.140109   -6.065806
H       -8.120784    6.091876   -5.539975
C       -9.047752    4.990986   -7.132805
H       -9.666143    5.826272   -7.450771
C       -9.135258    3.770087   -7.791564
H       -9.828962    3.656205   -8.621944
C       -8.340846    2.688118   -7.410896
C       -6.545339    4.240522   -4.364262
H       -5.998690    3.304360   -4.195468
C       -5.513955    5.360865   -4.451288
H       -4.759993    5.150924   -5.211585
H       -5.003101    5.477652   -3.489413
H       -5.981767    6.321213   -4.699203
C       -7.461584    4.478372   -3.160580
H       -8.210177    3.689252   -3.037522
H       -8.002177    5.426501   -3.261660
H       -6.877683    4.530093   -2.235983
C       -8.444551    1.362330   -8.148343
H       -8.034175    0.577637   -7.500192
C       -9.884931    0.973592   -8.469780
H      -10.525086    0.999654   -7.581801
H       -9.923171   -0.039418   -8.883471
H      -10.331858    1.640509   -9.214905
C       -7.598955    1.363532   -9.422567
H       -6.556351    1.629134   -9.213542
H       -7.983939    2.087417  -10.151278
H       -7.608853    0.376545   -9.900175
93
4-iso.log
C       -6.365775    2.363634   -8.176724
C       -5.053144    2.648682   -7.939151
C       -4.647958    3.633947   -6.992103
C       -5.544213    4.353402   -6.258180
C       -6.925170    4.089299   -6.524649
C       -7.316827    3.139523   -7.440665
H       -6.694598    1.599414   -8.876362
H       -5.254710    5.091956   -5.514321
H       -7.682077    4.652708   -5.984670
H       -8.377136    2.967757   -7.608776
C       -3.597187    2.376872   -8.235856
C       -2.498543    1.622371   -8.883080
C       -1.573009    1.150482   -7.779708
C       -1.186695    2.090564   -6.892009
C       -1.757491    3.472614   -7.114840
C       -3.212247    3.324500   -7.329271
H       -2.742855    0.879517   -9.641858
H       -1.253229    0.113078   -7.724431
H       -0.506400    1.890344   -6.067285
Al       -1.422017    3.370544   -9.160148
N        0.401327    3.456437   -9.806169
N       -2.116583    4.697615  -10.378485
C        0.772945    4.116744  -10.914766
C       -0.114112    4.844764  -11.714374
H        0.310958    5.296065  -12.603574
C       -1.446475    5.177282  -11.434310
C        2.220764    4.162855  -11.310033
H        2.715844    5.002749  -10.809785
H        2.320124    4.322542  -12.385310
H        2.764242    3.260120  -11.025287
C       -2.121748    6.128630  -12.377021
H       -2.732523    6.861734  -11.843852
H       -2.800299    5.585641  -13.043228
H       -1.391209    6.650305  -12.996512
C        1.431236    2.936941   -8.946368
C        2.128773    3.816388   -8.096189
C        3.067796    3.271858   -7.214573
H        3.604453    3.935514   -6.539381
C        3.324287    1.909637   -7.187673
H        4.058301    1.506035   -6.495802
C        2.640492    1.060075   -8.050783
H        2.849296   -0.005412   -8.025051
C        1.682106    1.548745   -8.939292
C        1.902103    5.318655   -8.084313
H        1.232372    5.582710   -8.913640
C        1.223391    5.768371   -6.791398
H        0.253993    5.281865   -6.659477
H        1.064343    6.852367   -6.791240
H        1.840997    5.523147   -5.920042
C        3.210224    6.088703   -8.273120
H        3.768120    5.757622   -9.154640
H        3.871757    5.963140   -7.409150
H        3.015424    7.160639   -8.377708
C        0.944175    0.616821   -9.883156
H       -0.097769    0.961698   -9.928649
C        1.503505    0.681886  -11.306210
H        1.362338    1.664395  -11.763212
H        1.002563   -0.050362  -11.947689
H        2.575660    0.453264  -11.316834
C        0.925389   -0.830545   -9.406847
H        0.617848   -0.914026   -8.360434
H        1.909831   -1.302435   -9.503724
H        0.228755   -1.417648  -10.012484
C       -3.440582    5.198436  -10.109023
C       -4.553551    4.705310  -10.813797
C       -5.817025    5.193587  -10.467563
H       -6.691465    4.802002  -10.983842
C       -5.977716    6.147323   -9.475099
H       -6.970592    6.499562   -9.211159
C       -4.863733    6.626846   -8.795360
H       -4.996468    7.359717   -8.003973
C       -3.582140    6.161356   -9.087355
C       -4.445349    3.668495  -11.916511
H       -3.381653    3.497182  -12.126674
C       -5.052757    2.332119  -11.492686
H       -4.567517    1.930342  -10.600801
H       -4.963975    1.593780  -12.296793
H       -6.117294    2.449156  -11.260880
C       -5.116968    4.144608  -13.206262
H       -4.766992    5.131674  -13.524817
H       -6.202512    4.216712  -13.079050
H       -4.933820    3.438891  -14.022734
C       -2.373817    6.691866   -8.335265
H       -1.627686    5.886801   -8.290037
C       -1.719591    7.857837   -9.077538
H       -1.357970    7.560507  -10.067398
H       -0.860788    8.244116   -8.516996
H       -2.428300    8.682856   -9.213942
C       -2.689472    7.073955   -6.894215
H       -3.217292    6.267096   -6.375795
H       -3.311221    7.973983   -6.833174
H       -1.765837    7.285985   -6.345944
H       -1.421649    4.240876   -6.421386
92
4-K.log
C       -4.665605    4.971393   -5.637028
C       -3.718505    4.298311   -6.393942
C       -2.336202    4.330532   -6.087463
C       -1.872208    4.975876   -4.954721
C       -2.829545    5.650672   -4.173585
C       -4.184423    5.659585   -4.510791
H       -5.727485    4.955909   -5.873949
H       -0.825396    4.967902   -4.657017
H       -2.506202    6.183546   -3.281446
H       -4.882768    6.201923   -3.876452
C       -3.909780    2.532596   -8.448777
C       -2.749383    1.804573   -9.081258
C       -1.882920    1.186849   -8.016808
C       -1.464186    2.039143   -7.053391
C       -1.974078    3.428460   -7.242207
C       -3.484019    3.379135   -7.496668
H       -4.945261    2.366438   -8.740871
H       -3.022833    1.119105   -9.885597
H       -1.597916    0.137870   -8.058480
H       -0.817816    1.759882   -6.222939
Al       -1.509085    3.462722   -9.296170
N        0.286938    3.337670   -9.832142
N       -2.101603    4.829308  -10.471277
C        0.818928    3.962245  -10.967387
C       -0.058827    4.770823  -11.792221
H        0.413929    5.160894  -12.689118
C       -1.332196    5.208337  -11.557461
C        2.142435    3.892057  -11.310335
H        2.497254    4.422958  -12.186633
H        2.866653    3.332686  -10.729829
C       -1.919145    6.201658  -12.521792
H       -2.300602    7.085370  -11.995989
H       -2.766388    5.793305  -13.081887
H       -1.165904    6.527902  -13.241873
C        1.250066    2.905310   -8.877063
C        1.878879    3.866388   -8.054580
C        2.793152    3.439738   -7.089168
H        3.269292    4.181860   -6.448093
C        3.100579    2.094294   -6.934946
H        3.813015    1.776321   -6.176645
C        2.490748    1.155444   -7.759250
H        2.734479    0.102150   -7.638055
C        1.568065    1.536742   -8.736805
C        1.596280    5.350232   -8.194364
H        0.860119    5.480965   -8.995802
C        0.990327    5.923817   -6.917357
H        0.045416    5.428364   -6.677502
H        0.787609    6.996846   -7.025397
H        1.663158    5.801063   -6.058760
C        2.852519    6.117827   -8.599334
H        3.264110    5.714038   -9.529389
H        3.625142    6.058753   -7.821453
H        2.623089    7.178658   -8.756707
C        0.937592    0.503359   -9.648779
H       -0.082068    0.846928   -9.860755
C        1.675525    0.421645  -10.985921
H        1.693190    1.391594  -11.491110
H        1.198747   -0.311169  -11.648496
H        2.715314    0.103645  -10.832066
C        0.844468   -0.880474   -9.016104
H        0.411967   -0.841673   -8.010739
H        1.829085   -1.358109   -8.935364
H        0.220816   -1.539782   -9.629778
C       -3.358470    5.452638  -10.241654
C       -4.512372    5.060585  -10.955785
C       -5.747487    5.608635  -10.597395
H       -6.642037    5.289396  -11.131937
C       -5.854715    6.534505   -9.570511
H       -6.825584    6.941615   -9.296856
C       -4.709917    6.943980   -8.894791
H       -4.799512    7.670396   -8.091564
C       -3.454265    6.423571   -9.212068
C       -4.470464    4.053807  -12.092429
H       -3.418688    3.833938  -12.309173
C       -5.146285    2.735228  -11.721617
H       -4.628310    2.237522  -10.901050
H       -5.160259    2.052046  -12.578952
H       -6.185994    2.902334  -11.413084
C       -5.123637    4.610451  -13.359718
H       -4.726270    5.591415  -13.638707
H       -6.205792    4.727456  -13.226027
H       -4.974535    3.929919  -14.205470
C       -2.210404    6.888192   -8.469836
H       -1.648274    5.986804   -8.183238
C       -1.287794    7.730976   -9.355314
H       -0.873404    7.164323  -10.192252
H       -0.441538    8.105979   -8.766512
H       -1.822718    8.602321   -9.755085
C       -2.512183    7.653445   -7.188557
H       -3.196411    7.109842   -6.531735
H       -2.948304    8.638494   -7.402651
H       -1.584659    7.822977   -6.631353
93
4.log
C       -4.732026    5.091995   -5.625492
C       -3.741850    4.439681   -6.344763
C       -2.367983    4.590122   -6.052066
C       -1.939546    5.347833   -4.977138
C       -2.938837    6.001233   -4.234337
C       -4.293487    5.887217   -4.555964
H       -5.790823    4.983512   -5.847644
H       -0.893687    5.440437   -4.692927
H       -2.651516    6.615328   -3.384324
H       -5.024343    6.416807   -3.950024
C       -3.818172    2.540533   -8.289641
C       -2.604899    1.853963   -8.885002
C       -1.699839    1.360469   -7.783893
C       -1.346665    2.293865   -6.870444
C       -1.946024    3.634008   -7.142511
C       -3.452472    3.467484   -7.390745
H       -4.836101    2.275556   -8.565612
H       -2.830548    1.103172   -9.643490
H       -1.346581    0.332564   -7.758885
H       -0.692902    2.107226   -6.020839
Al       -1.488826    3.553322   -9.150191
N        0.352205    3.497034   -9.758045
N       -2.061967    4.870122  -10.447671
C        0.793675    4.105448  -10.871116
C       -0.027535    4.840098  -11.733518
H        0.449277    5.231287  -12.624899
C       -1.352763    5.241125  -11.520022
C        2.258336    4.078629  -11.204268
H        2.784533    4.847983  -10.626890
H        2.417638    4.295373  -12.261811
H        2.729622    3.126104  -10.954367
C       -1.959764    6.151457  -12.546542
H       -2.647658    6.871429  -12.097089
H       -2.536239    5.569908  -13.274010
H       -1.185446    6.689357  -13.095749
C        1.336249    2.910357   -8.886975
C        2.066757    3.743679   -8.020321
C        2.968529    3.143628   -7.136515
H        3.527596    3.769509   -6.444318
C        3.160644    1.770131   -7.129865
H        3.866786    1.321666   -6.436566
C        2.450730    0.967082   -8.015974
H        2.611986   -0.106981   -8.007130
C        1.525681    1.513215   -8.906849
C        1.888444    5.251550   -7.991536
H        1.330449    5.555432   -8.886888
C        1.054826    5.672670   -6.783697
H        0.066415    5.207011   -6.809467
H        0.917076    6.759777   -6.755421
H        1.542713    5.372379   -5.848572
C        3.224212    5.992142   -8.009278
H        3.863729    5.673414   -8.839284
H        3.788337    5.829332   -7.084793
H        3.062817    7.070678   -8.101220
C        0.758969    0.631271   -9.876316
H       -0.262595    1.029900   -9.934055
C        1.342385    0.681314  -11.290665
H        1.242592    1.668674  -11.747843
H        0.824388   -0.030689  -11.941442
H        2.405536    0.413332  -11.287362
C        0.662719   -0.820027   -9.420222
H        0.338027   -0.904898   -8.379096
H        1.624530   -1.337705   -9.510987
H       -0.052865   -1.364340  -10.043492
C       -3.376278    5.414018  -10.231462
C       -4.487168    4.889767  -10.917527
C       -5.756449    5.357788  -10.565296
H       -6.627900    4.950388  -11.074577
C       -5.921287    6.322482   -9.583519
H       -6.916945    6.667241   -9.318205
C       -4.807820    6.857454   -8.945342
H       -4.946662    7.616510   -8.181885
C       -3.517791    6.419685   -9.248803
C       -4.375188    3.855602  -12.023029
H       -3.311872    3.666103  -12.215441
C       -5.010831    2.522516  -11.632900
H       -4.509614    2.073349  -10.773994
H       -4.961161    1.812965  -12.465413
H       -6.067638    2.653935  -11.373570
C       -5.014084    4.366610  -13.316774
H       -4.642712    5.354842  -13.605094
H       -6.100841    4.452346  -13.208748
H       -4.824850    3.675036  -14.144042
C       -2.304635    7.020636   -8.554875
H       -1.662223    6.184590   -8.234102
C       -1.476742    7.904202   -9.493437
H       -1.031285    7.353269  -10.324797
H       -0.655371    8.373567   -8.940903
H       -2.093195    8.708727   -9.911563
C       -2.658538    7.820575   -7.308532
H       -3.308189    7.263961   -6.629505
H       -3.158094    8.761644   -7.569501
H       -1.748299    8.078192   -6.758586
93
5.log
C        3.384519   -0.982113    3.994767
C        3.808144   -0.469068    2.766701
C        2.830698   -0.291378    1.747014
C        1.493709   -0.621858    2.000955
C        1.107054   -1.126280    3.238455
C        2.052049   -1.311564    4.243129
H        4.109393   -1.134753    4.795291
H        0.737516   -0.489766    1.230556
H        0.064046   -1.376983    3.415941
H        1.753975   -1.709136    5.210668
C        5.124847    0.994570   -0.949735
C        4.259431    1.200980   -2.024737
C        2.902703    0.928301   -1.866273
C        2.417903    0.450631   -0.651547
C        3.286497    0.238028    0.426769
C        4.670344    0.518845    0.280964
H        6.187193    1.214718   -1.082114
H        4.634081    1.571687   -2.976276
H        2.215218    1.086552   -2.693720
H        1.353953    0.244358   -0.558473
Al        5.529837    0.110486    2.001799
N        7.017414   -1.106889    1.930205
N        6.517020    1.568775    2.782726
C        8.277914   -0.667120    1.833840
C        8.642046    0.665065    2.083996
H        9.692586    0.901290    1.961320
C        7.839459    1.688742    2.614092
C        9.366502   -1.627819    1.459047
H        9.316076   -2.543461    2.055185
H       10.352922   -1.178441    1.577873
H        9.251294   -1.937339    0.414625
C        8.522155    2.957318    3.029380
H        8.254272    3.229799    4.054962
H        8.199259    3.792785    2.400421
H        9.606281    2.867229    2.956796
C        6.750799   -2.517761    1.858164
C        6.619584   -3.224667    3.073267
C        6.373142   -4.596687    3.017511
H        6.274473   -5.158370    3.942285
C        6.240313   -5.254120    1.799702
H        6.049208   -6.323391    1.776288
C        6.329221   -4.535289    0.617722
H        6.193430   -5.043284   -0.335069
C        6.577255   -3.158755    0.618213
C        6.757939   -2.515297    4.406856
H        6.352488   -1.501266    4.273904
C        5.964000   -3.180815    5.525312
H        4.927619   -3.372124    5.231231
H        5.953438   -2.538290    6.412294
H        6.409676   -4.134011    5.830951
C        8.223303   -2.364972    4.822434
H        8.781857   -1.711357    4.146510
H        8.722225   -3.340987    4.841598
H        8.299693   -1.934248    5.826410
C        6.593135   -2.417981   -0.703983
H        6.835737   -1.365528   -0.507633
C        7.632908   -2.981343   -1.672329
H        8.642675   -2.993149   -1.249378
H        7.661333   -2.390786   -2.593303
H        7.390934   -4.011904   -1.955378
C        5.207471   -2.460509   -1.350200
H        4.434771   -2.080473   -0.676500
H        4.941523   -3.487813   -1.625682
H        5.182692   -1.849341   -2.258092
C        5.794390    2.620984    3.446005
C        5.392446    3.772935    2.744099
C        4.719634    4.773944    3.452134
H        4.404716    5.669980    2.920927
C        4.435015    4.639017    4.801987
H        3.914703    5.431198    5.333126
C        4.792187    3.471761    5.466964
H        4.535040    3.353694    6.515724
C        5.463800    2.442168    4.807087
C        5.591892    3.947623    1.251136
H        6.169797    3.093058    0.875677
C        4.237605    3.941556    0.539095
H        3.662963    3.039909    0.767422
H        4.369206    3.982303   -0.546878
H        3.641071    4.810553    0.840606
C        6.344794    5.232385    0.905630
H        7.317638    5.304291    1.402363
H        5.768546    6.117471    1.197462
H        6.515112    5.298995   -0.173364
C        5.824940    1.159832    5.530775
H        5.708344    0.347119    4.800608
C        7.282044    1.140564    5.994474
H        7.985235    1.164392    5.156344
H        7.489700    0.229617    6.567162
H        7.497198    1.996631    6.644616
C        4.894971    0.848281    6.697209
H        3.842980    0.901881    6.401399
H        5.048011    1.534252    7.537878
H        5.088045   -0.161899    7.072966
92
6.log
C        3.189909   -0.608317    3.813347
C        3.717443   -0.270373    2.564749
C        2.820059   -0.228379    1.461455
C        1.465823   -0.538247    1.646284
C        0.980144   -0.883253    2.903898
C        1.840604   -0.914797    3.997703
H        3.849383   -0.638131    4.682878
H        0.773593   -0.512084    0.806350
H       -0.074331   -1.122925    3.028970
H        1.463199   -1.175963    4.985051
C        5.286197    0.940401   -1.123203
C        4.500005    1.077262   -2.268801
C        3.146832    0.751193   -2.209082
C        2.586862    0.309038   -1.013178
C        3.375075    0.185607    0.139035
C        4.759269    0.494841    0.090766
H        6.349431    1.185716   -1.183194
H        4.935606    1.428124   -3.203223
H        2.521787    0.844203   -3.095506
H        1.524901    0.068992   -0.989668
Al        5.545736    0.174297    1.894663
N        6.892767   -1.129622    2.037384
N        6.480163    1.627871    2.645647
C        8.241886   -0.797574    1.928497
C        8.599047    0.613502    2.013021
H        9.642046    0.823717    1.791191
C        7.843476    1.684282    2.401207
C        9.245680   -1.716321    1.785399
H        9.054742   -2.783149    1.761983
H       10.277393   -1.384701    1.751970
C        8.495356    3.034942    2.514644
H        8.381812    3.460649    3.519429
H        8.025277    3.753628    1.829668
H        9.562084    2.980306    2.285089
C        6.544075   -2.502316    1.936864
C        6.173887   -3.207581    3.106887
C        5.819154   -4.553866    3.008295
H        5.530827   -5.097737    3.905100
C        5.826227   -5.211568    1.783135
H        5.552491   -6.262895    1.724234
C        6.168278   -4.510293    0.635784
H        6.154441   -5.014197   -0.330645
C        6.517860   -3.157650    0.685638
C        6.194013   -2.505811    4.449320
H        5.853787   -1.477450    4.270993
C        5.257245   -3.122960    5.480075
H        4.238918   -3.227226    5.090414
H        5.212559   -2.492098    6.375381
H        5.598781   -4.113804    5.804657
C        7.619272   -2.416660    4.996147
H        8.289826   -1.920127    4.287594
H        8.018396   -3.421001    5.188315
H        7.640657   -1.863583    5.944281
C        6.829724   -2.437132   -0.610771
H        7.028875   -1.387110   -0.368308
C        8.073247   -3.008799   -1.289143
H        8.944250   -2.930978   -0.632005
H        8.293287   -2.466084   -2.215946
H        7.929146   -4.064727   -1.554019
C        5.634411   -2.482700   -1.562343
H        4.731931   -2.075041   -1.096804
H        5.419170   -3.511826   -1.877793
H        5.833428   -1.893421   -2.464674
C        5.905214    2.592672    3.507453
C        5.205477    3.701900    2.986794
C        4.665003    4.639297    3.870790
H        4.122931    5.494535    3.468068
C        4.809541    4.500412    5.245028
H        4.391911    5.245209    5.918983
C        5.474746    3.390406    5.754370
H        5.566502    3.268021    6.832574
C        6.013719    2.419399    4.908206
C        4.999014    3.865549    1.496245
H        5.611871    3.104862    0.997694
C        3.540717    3.595699    1.127043
H        3.205725    2.627573    1.511977
H        3.403962    3.583232    0.039834
H        2.883487    4.367854    1.548349
C        5.437843    5.237247    0.991355
H        6.482750    5.448537    1.243672
H        4.828033    6.040876    1.422785
H        5.333303    5.299733   -0.097415
C        6.694616    1.191687    5.482052
H        6.699042    0.430052    4.690950
C        8.155343    1.460600    5.845174
H        8.742523    1.738651    4.965718
H        8.617526    0.565168    6.276669
H        8.233229    2.269843    6.583102
C        5.948586    0.619986    6.684520
H        4.889012    0.453985    6.463156
H        6.004910    1.282990    7.556722
H        6.386302   -0.339465    6.983511
20
biphenylene.log
C       -5.422750   -0.002783   -0.020944
C       -4.051687    0.061663   -0.025135
C       -3.350973    1.294607   -0.025630
C       -3.997024    2.505589   -0.021948
C       -5.410663    2.447961   -0.017583
C       -6.096424    1.241362   -0.017102
H       -5.977356   -0.936571   -0.020501
H       -3.478351    3.459801   -0.022260
H       -5.976665    3.375312   -0.014538
H       -7.182778    1.253191   -0.013689
C       -2.106508   -1.887679   -0.033911
C       -0.692870   -1.830051   -0.038265
C       -0.007108   -0.623452   -0.038732
C       -0.680782    0.620693   -0.034884
C       -2.051845    0.556247   -0.030706
C       -2.752559   -0.676696   -0.030224
H       -2.625181   -2.841891   -0.033604
H       -0.126867   -2.757402   -0.041311
H        1.079246   -0.635281   -0.042140
H       -0.126177    1.554481   -0.035321
166
Int-1.log
C       -5.092194    5.380270   -6.334585
C       -4.104011    4.508108   -6.773114
C       -2.737441    4.714677   -6.438355
C       -2.358983    5.679013   -5.519907
C       -3.374029    6.515080   -5.011624
C       -4.695778    6.385329   -5.434889
H       -6.135318    5.285359   -6.625403
H       -1.332143    5.805674   -5.182408
H       -3.116458    7.289114   -4.292587
H       -5.448069    7.071001   -5.047434
C       -4.170522    2.216189   -8.542078
C       -2.793867    1.803780   -9.130060
C       -1.766831    1.440388   -8.095640
C       -1.436756    2.401590   -7.169717
C       -2.297694    3.582631   -7.311424
C       -3.798340    3.191977   -7.385034
H       -4.877376    2.564295   -9.301104
H       -2.885882    1.030050   -9.897380
H       -1.183606    0.525737   -8.177373
H       -0.574727    2.305434   -6.511272
Al       -1.770892    3.536382   -9.364552
N        0.147668    3.433429   -9.869729
N       -2.193820    4.807188  -10.792547
C        0.684430    4.032678  -10.945208
C       -0.049026    4.765012  -11.883776
H        0.509963    5.150286  -12.728295
C       -1.388640    5.155384  -11.803701
C        2.173016    3.995958  -11.165214
H        2.659289    4.746696  -10.530928
H        2.413810    4.235780  -12.202190
H        2.619845    3.035013  -10.905706
C       -1.897128    6.049283  -12.897187
H       -2.482269    6.880873  -12.495984
H       -2.558987    5.498419  -13.572322
H       -1.071358    6.447516  -13.488206
C        1.074529    2.751954   -9.003771
C        1.794037    3.490297   -8.047667
C        2.614083    2.792813   -7.155188
H        3.156034    3.344817   -6.390381
C        2.748439    1.414673   -7.234477
H        3.382414    0.885409   -6.527592
C        2.083632    0.711074   -8.233902
H        2.211550   -0.365868   -8.298870
C        1.243393    1.357543   -9.141678
C        1.688720    5.001136   -7.946462
H        1.237548    5.377950   -8.873415
C        0.755173    5.405829   -6.811392
H       -0.236832    4.973388   -6.954002
H        0.638769    6.494764   -6.757906
H        1.135710    5.057249   -5.842907
C        3.053858    5.668335   -7.797502
H        3.752803    5.355536   -8.580736
H        3.517958    5.432011   -6.834013
H        2.954841    6.757109   -7.846313
C        0.542331    0.580493  -10.246000
H       -0.472202    0.993230  -10.337029
C        1.221552    0.747533  -11.608712
H        1.129932    1.760674  -12.005487
H        0.765062    0.073946  -12.341378
H        2.287694    0.497855  -11.551157
C        0.414851   -0.908154   -9.940292
H        0.000331   -1.093495   -8.943743
H        1.385401   -1.415448   -9.995532
H       -0.237904   -1.389545  -10.675618
C       -3.513492    5.375731  -10.764124
C       -4.538426    4.841143  -11.570009
C       -5.809192    5.415381  -11.476567
H       -6.618598    5.009130  -12.080779
C       -6.055567    6.482857  -10.626018
H       -7.053657    6.908354  -10.561295
C       -5.025678    7.009452   -9.855364
H       -5.230817    7.846667   -9.196076
C       -3.734216    6.478895   -9.909558
C       -4.314190    3.711866  -12.562662
H       -3.236198    3.518234  -12.625384
C       -4.982835    2.408202  -12.130454
H       -4.573713    2.029813  -11.191687
H       -4.848949    1.636622  -12.896266
H       -6.061592    2.552012  -11.994024
C       -4.813247    4.091508  -13.959373
H       -4.435729    5.062643  -14.294739
H       -5.906916    4.148550  -13.984232
H       -4.513972    3.337526  -14.694246
C       -2.600484    7.087439   -9.094046
H       -2.096472    6.258311   -8.569665
C       -1.549340    7.806343   -9.948199
H       -0.961984    7.141664  -10.584061
H       -0.841755    8.325778   -9.292752
H       -2.018133    8.566072  -10.585434
C       -3.088038    8.061436   -8.031587
H       -3.875787    7.634387   -7.409958
H       -3.461021    8.987692   -8.486735
H       -2.259950    8.332010   -7.369697
Al       -4.538248    1.413031   -6.792140
N       -3.957739   -0.230259   -5.877669
N       -6.292159    1.426772   -5.975420
C       -4.819784   -1.072314   -5.282773
C       -6.204093   -0.864158   -5.236239
H       -6.790414   -1.662681   -4.797183
C       -6.884977    0.336019   -5.472663
C       -4.305009   -2.272742   -4.531948
H       -3.783745   -2.990639   -5.169075
H       -5.123456   -2.788838   -4.029162
H       -3.576514   -1.958973   -3.777543
C       -8.324564    0.397692   -5.051119
H       -8.946813    0.837631   -5.835897
H       -8.454966    1.039668   -4.173774
H       -8.701595   -0.596532   -4.808833
C       -2.564079   -0.574871   -5.799137
C       -2.064533   -1.613376   -6.612591
C       -0.701540   -1.909563   -6.523511
H       -0.288492   -2.712385   -7.127652
C        0.141929   -1.188653   -5.686536
H        1.201272   -1.428845   -5.645421
C       -0.368347   -0.159610   -4.907249
H        0.301246    0.411954   -4.270371
C       -1.726603    0.164246   -4.941046
C       -2.954298   -2.357683   -7.597369
H       -3.929580   -2.524658   -7.124298
C       -3.232800   -1.522451   -8.845019
H       -3.750988   -0.589221   -8.604049
H       -3.859405   -2.082872   -9.547289
H       -2.302315   -1.258767   -9.359673
C       -2.407067   -3.725628   -7.989317
H       -2.149475   -4.336190   -7.117370
H       -1.508942   -3.638531   -8.611743
H       -3.148672   -4.272771   -8.578322
C       -2.285594    1.277642   -4.074278
H       -3.009289    1.844532   -4.689266
C       -3.035179    0.705088   -2.867258
H       -3.924367    0.136233   -3.154737
H       -3.364794    1.507355   -2.199202
H       -2.380200    0.042284   -2.289085
C       -1.240718    2.278608   -3.595605
H       -0.635300    2.672502   -4.417979
H       -0.562962    1.835859   -2.856100
H       -1.736157    3.128744   -3.116721
C       -6.991452    2.666429   -5.761770
C       -6.846881    3.298878   -4.511003
C       -7.612005    4.438086   -4.256228
H       -7.507050    4.939534   -3.295741
C       -8.493108    4.941995   -5.205152
H       -9.089278    5.823015   -4.983476
C       -8.588396    4.328393   -6.447454
H       -9.254040    4.739117   -7.204420
C       -7.834173    3.191784   -6.754834
C       -5.885412    2.794894   -3.450182
H       -5.390824    1.894854   -3.835874
C       -4.796220    3.828621   -3.168399
H       -4.173705    4.007714   -4.050724
H       -4.149351    3.493954   -2.349320
H       -5.222501    4.794311   -2.875412
C       -6.611014    2.402719   -2.164107
H       -7.368600    1.630713   -2.336513
H       -7.114851    3.264041   -1.710972
H       -5.902427    2.012113   -1.425807
C       -7.911771    2.601485   -8.146869
H       -7.224139    1.747270   -8.193108
C       -9.314696    2.108300   -8.494612
H       -9.665372    1.332242   -7.806502
H       -9.339496    1.689979   -9.505902
H      -10.041262    2.928410   -8.461293
C       -7.438231    3.633343   -9.168821
H       -6.451933    4.034190   -8.914775
H       -8.130577    4.482339   -9.226846
H       -7.372367    3.193629  -10.170371
166
Int-2.log
C       -6.420533    3.239248   -7.297973
C       -5.038885    3.205858   -7.120296
C       -4.413315    3.757762   -5.971121
C       -5.167441    4.352526   -4.965680
C       -6.557489    4.375736   -5.139001
C       -7.169458    3.838481   -6.279350
H       -6.908848    2.844045   -8.185063
H       -4.728115    4.777365   -4.066095
H       -7.181038    4.831587   -4.373348
H       -8.251184    3.897012   -6.374343
C       -3.078003    2.256472   -8.686621
C       -1.596588    2.247353   -8.647273
C       -1.010670    2.402621   -7.208622
C       -1.685659    3.801342   -6.735153
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C       -3.763145    2.709349   -7.612317
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N       -2.099556    5.429604   -9.994243
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H        2.890674    5.302583  -10.458809
C       -2.181207    7.196474  -11.700863
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C       -5.076764    4.028548  -11.724590
H       -5.309172    3.382928  -12.569687
C       -6.101223    4.522800  -10.931507
H       -7.134005    4.263958  -11.150154
C       -5.808858    5.352003   -9.853724
H       -6.620653    5.720731   -9.234909
C       -4.492250    5.683159   -9.526691
C       -2.660045    3.801702  -12.375710
H       -1.701620    4.260805  -12.098365
C       -2.497656    2.287222  -12.233186
H       -2.121024    2.006871  -11.245081
H       -1.793910    1.905397  -12.981938
H       -3.453857    1.771912  -12.386015
C       -2.938966    4.152250  -13.838495
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H       -3.820553    3.620675  -14.213289
H       -2.093358    3.865027  -14.472171
C       -4.174371    6.556595   -8.320244
H       -3.425659    6.008166   -7.722107
C       -3.576029    7.919053   -8.687781
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H       -3.490316    8.536514   -7.787822
H       -4.230580    8.455144   -9.385794
C       -5.382032    6.801626   -7.426883
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H       -5.065174    7.287471   -6.499139
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H       -1.720912    6.219848   -2.650683
H       -3.091805    5.976012   -3.730125
166
Int-3.log
C       -4.814675    0.545002   -1.136248
C       -3.628871    0.298734   -0.506084
C       -3.530458   -0.046222    0.862770
C       -4.643398   -0.141198    1.658701
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H       -6.796210    0.150143    1.631114
H       -6.946756    0.734316   -0.735178
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C       -0.983893    2.039494   -4.527533
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C       -1.477463    0.843401   -5.341915
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H       -2.197731    1.144765   -6.110259
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H        0.327335    2.598035   -6.165927
C       -2.711800    3.576715    0.033368
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C       -1.961493    4.862421    0.392826
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H       -1.959366    5.008936    1.477561
H       -2.456206    5.736585   -0.048108
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Al       -0.378671   -0.986930    1.434481
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N        0.103702   -0.834297    3.308196
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C       -1.135663   -2.806294    3.914806
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C       -1.418684   -4.977048    2.813842
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H       -0.671845   -5.492840    3.427013
H       -1.479521   -5.492606    1.856875
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C       -1.621878   -4.971624   -1.429850
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C       -3.080275   -3.542715    0.020578
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C       -3.717750   -2.883371   -1.202145
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H       -4.620338   -2.336590   -0.913812
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C       -4.046993   -4.594142    0.568517
H       -3.684852   -5.077722    1.478535
H       -4.226145   -5.381689   -0.173610
H       -5.012729   -4.131518    0.797861
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H        2.058730   -5.914965    1.784017
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C        2.829051   -1.787111    3.606067
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C        3.986805   -1.789242    2.610563
H        3.703102   -1.324326    1.658623
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H        4.858271   -1.248594    2.999732
C        3.180872   -2.598063    4.852990
H        2.331238   -2.672735    5.539857
H        4.012161   -2.141737    5.402886
H        3.480155   -3.617108    4.585172
C       -0.685214    1.888494    3.971977
H       -1.339013    1.015361    3.847195
C       -1.211405    2.703115    5.149514
H       -1.123304    2.159420    6.096029
H       -2.266688    2.951316    4.999995
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C       -0.766078    2.695068    2.681562
H       -0.450109    2.098621    1.815312
H       -0.125447    3.584303    2.732092
H       -1.793894    3.022028    2.502154
166
Int-4.log
C       -3.988422    1.841202   -0.939802
C       -2.704359    1.565378   -0.561049
C       -1.834287    2.571034   -0.050670
C       -2.234888    3.869859    0.098946
C       -3.576841    4.168502   -0.295491
C       -4.416471    3.197376   -0.788651
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H       -1.590490    4.652725    0.490098
H       -3.938327    5.189833   -0.198068
H       -5.431940    3.462752   -1.074722
C       -1.193285   -0.834678   -0.633508
C        0.375192   -0.842736   -0.688504
C        0.730052   -0.273184    0.784172
C        0.619483    1.273071    0.538754
C       -0.762354    1.530360    0.109515
C       -1.593968    0.564033   -0.420197
H       -1.714516   -1.358569   -1.436473
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Al        1.360750    0.811274   -1.286592
N        3.324258    0.785948   -1.433230
N        1.132828    1.875983   -2.896117
C        4.004276    1.132273   -2.536602
C        3.395033    1.623071   -3.695955
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C        2.074592    2.062770   -3.831138
C        5.504024    1.033166   -2.569929
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H        5.821159    0.003768   -2.763753
H        5.957094    1.326270   -1.619938
C        1.764354    2.864308   -5.063868
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H        2.481743    2.639456   -5.855283
H        1.835542    3.935982   -4.845971
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C        4.243126    1.329224    0.771183
C        4.966575    0.933034    1.898281
H        5.089783    1.631191    2.721893
C        5.543958   -0.328625    1.978959
H        6.103705   -0.617019    2.864741
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H        5.869631   -2.199948    0.979103
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C        3.709449    2.745183    0.655250
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C        3.355925    3.364399    2.002510
H        2.756079    2.683018    2.614314
H        2.777355    4.282931    1.858217
H        4.248416    3.633524    2.579382
C        4.685557    3.643338   -0.107372
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H        5.664875    3.672466    0.385033
H        4.306183    4.670781   -0.155859
C        4.548181   -1.889443   -1.344060
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C        5.895491   -2.481344   -1.759610
H        6.642577   -1.715542   -1.990681
H        5.779836   -3.119531   -2.641196
H        6.314042   -3.107416   -0.963967
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H       -5.482220   -0.771919   -0.490548
H       -5.073707   -2.491402   -0.389054
93
TS-1.log
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C       -2.343972    4.984377   -5.520204
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166
TS-2.log
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C       -2.466449    4.932779   -6.290584
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H       -8.012769    4.818500   -9.137258
H       -7.179412    3.548177  -10.035569
166
TS-3.log
C       -6.020689    2.381452   -7.276230
C       -4.685580    2.698982   -7.332469
C       -4.174704    3.972433   -6.943989
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C       -2.792746    3.601622   -7.260147
C       -3.301839    2.199296   -7.598687
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N       -2.038020    5.588728   -9.820152
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H       -1.615250    7.688390  -12.401628
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H       -7.110045    6.972255   -9.152659
C       -5.060568    7.468676   -8.738689
H       -5.317978    8.378920   -8.202430
C       -3.717564    7.103745   -8.864098
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H       -3.259492    3.340606  -10.257471
C       -5.213208    2.816076  -10.905787
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H       -4.848143    1.870063  -11.319642
H       -6.014502    3.163780  -11.568917
C       -3.538008    4.088865  -12.241543
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C       -2.624449    7.939768   -8.219361
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H       -2.066158   10.000058   -7.856377
H       -3.762711    9.671728   -7.531004
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H       -3.571180    5.703200   -2.482027
H       -4.498780    5.591544   -3.979183
166
TS-4.log
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C       -5.413264    2.981737   -7.565787
C       -5.157032    2.902172   -6.169219
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H       -1.702820    5.063312  -14.228285
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H       -2.132160    6.336463   -4.037296
H       -3.685429    5.691663   -4.592948
166
TS-5.log
C       -4.262054    0.248948   -2.020166
C       -3.253863    0.080388   -1.116653
C       -3.487441   -0.107330    0.272125
C       -4.753069   -0.128740    0.794429
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C        0.499447   -1.169986   -0.751082
C        1.273568   -0.506185    0.235249
C        0.895544    0.797898    0.668374
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C        4.956692   -0.412462   -0.970783
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C        2.938083   -0.329069   -2.904766
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C        4.331183    1.333758    1.438759
H        3.416267    0.789009    1.680385
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C       -1.880368    3.023609   -2.175276
C       -2.218560    2.714331   -3.508188
C       -3.533238    2.935388   -3.924119
H       -3.806507    2.720796   -4.956254
C       -4.491982    3.408541   -3.039023
H       -5.510605    3.580025   -3.376646
C       -4.160061    3.611068   -1.705204
H       -4.933568    3.916533   -1.007023
C       -2.857395    3.414116   -1.241719
C       -1.218850    2.119243   -4.486496
H       -0.271690    1.956896   -3.955798
C       -1.702565    0.755632   -4.981335
H       -1.908551    0.072704   -4.150549
H       -0.946993    0.289371   -5.624671
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H       -1.847220    3.295003   -6.210476
H       -0.260591    2.539193   -6.389412
C       -2.508200    3.650296    0.216737
H       -1.749751    2.899840    0.499329
C       -1.901282    5.041074    0.428419
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H       -2.538668    5.811156   -0.023204
C       -3.709989    3.457518    1.135884
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H       -4.433635    4.273936    1.028980
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N        0.056386   -0.905058    3.290658
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H       -1.556586   -3.411760    4.838532
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C       -1.483558   -5.063001    2.886740
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C       -3.173289   -3.552390   -0.007860
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H       -4.700305   -2.444225   -1.074784
H       -4.221321   -3.942463   -1.880333
C       -4.132064   -4.473818    0.748061
H       -3.780864   -4.728045    1.750487
H       -4.288575   -5.411620    0.200832
H       -5.106931   -3.986388    0.855953
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C        2.076883   -4.998150    2.060906
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H        2.084105   -6.050581    1.754746
C        3.076701   -4.046159   -0.039460
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C        2.749887   -1.919591    3.795546
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H        4.831124   -1.445554    3.336931
C        3.037112   -2.713286    5.070896
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H        3.381125   -3.723726    4.825101
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C       -1.801446    1.531770    4.375127
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C       -0.577059    3.446452    3.350968
H        0.227093    3.773519    2.682240
H       -0.449820    3.957748    4.312323
H       -1.523502    3.794726    2.933233
166
TS-6.log
C       -3.437973    2.421840   -0.748948
C       -2.209766    1.854319   -0.439254
C       -1.233403    2.620656    0.264422
C       -1.426988    3.905405    0.683908
C       -2.674177    4.496949    0.337293
C       -3.626401    3.768367   -0.359290
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H       -2.879717    5.525810    0.620074
H       -4.569419    4.251482   -0.612110
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C        0.377727   -0.991993   -0.671146
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C        0.757455    0.856711    0.931368
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Al        1.104142    0.724594   -1.359231
N        3.068706    0.909947   -1.390417
N        0.872222    1.737256   -3.000383
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C        3.148492    1.396030   -3.744583
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C        3.775986    1.777792    0.780371
C        4.341935    1.550779    2.035282
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C        4.903875    0.319128    2.358429
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C        4.937527   -0.692198    1.410321
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C        3.216223    3.135816    0.401300
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C        2.780863    3.981124    1.590335
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C        4.214005    3.911028   -0.461835
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C        5.928954   -2.047315   -1.112645
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H        6.363683   -2.505439   -0.217295
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H        4.100786   -3.289685    0.503633
H        3.721117   -3.658807   -1.177591
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C       -1.497434    1.809001   -3.666647
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H       -1.456965    5.687771   -3.347175
C       -0.290289    3.891878   -3.169157
C       -1.530173    0.298756   -3.803026
H       -0.857805   -0.117112   -3.040677
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H       -2.871175   -1.367316   -3.461162
H       -3.615686   -0.045140   -4.354255
C       -1.011213   -0.170627   -5.163344
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H       -1.106055   -1.258331   -5.256630
C        0.959159    4.668143   -2.784270
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C        1.256530    5.803179   -3.765438
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H        2.227338    6.257758   -3.541813
H        0.505204    6.597044   -3.695789
C        0.845232    5.231646   -1.370277
H        0.740025    4.433026   -0.632615
H       -0.041115    5.869184   -1.272683
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Al       -0.955918   -1.555032    1.238140
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N       -2.250807   -1.253880    2.655483
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C       -2.431572   -3.560114    3.334017
H       -2.942937   -4.230820    4.015063
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C       -1.390104   -5.652410    2.562691
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H       -2.264598   -6.078779    3.056461
H       -0.510916   -5.922913    3.156718
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H        3.188178   -5.799246    1.457940
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H       -1.689639   -3.365383   -0.704441
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H       -1.885373   -3.430072   -3.131272
H       -0.557413   -4.574873   -3.279127
C       -2.229267   -5.363790   -1.207900
H       -2.515189   -5.637031   -0.187224
H       -1.810419   -6.256796   -1.686740
H       -3.143555   -5.093265   -1.746195
C        1.641514   -4.260587    3.032276
H        0.713139   -3.866929    3.462826
C        2.090793   -5.441788    3.892551
H        1.418771   -6.302447    3.812552
H        2.139828   -5.149935    4.945954
H        3.091358   -5.786846    3.610176
C        2.682622   -3.143943    3.112546
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H        3.645686   -3.483352    2.711839
H        2.846600   -2.839212    4.151883
C       -2.848355    0.052016    2.725481
C       -2.129979    1.103227    3.327900
C       -2.738057    2.357936    3.393349
H       -2.201445    3.188612    3.843198
C       -4.006552    2.573047    2.870649
H       -4.447332    3.564939    2.904842
C       -4.689633    1.527267    2.266025
H       -5.667320    1.709952    1.825102
C       -4.135863    0.249047    2.184531
C       -0.755729    0.864660    3.926289
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C        0.072380    2.139633    4.034147
H        0.031871    2.716326    3.103876
H        1.120604    1.897053    4.242527
H       -0.278325    2.787425    4.846241
C       -0.839670    0.173326    5.288533
H       -1.280139   -0.825319    5.215384
H       -1.445447    0.760583    5.989074
H        0.158110    0.059565    5.726182
C       -4.907583   -0.858249    1.485630
H       -4.461581   -1.822405    1.756987
C       -6.376425   -0.901085    1.903366
H       -6.499442   -0.941457    2.991132
H       -6.872747   -1.777310    1.474426
H       -6.921188   -0.019306    1.549723
C       -4.794413   -0.732713   -0.032988
H       -3.748093   -0.712848   -0.352255
H       -5.265188    0.194719   -0.377310
H       -5.292663   -1.571247   -0.533222
166
TS-7.log
C       -6.966533    4.601174   -8.579479
C       -5.671612    4.378526   -8.194189
C       -4.826842    5.434339   -7.746086
C       -5.269583    6.726932   -7.654965
C       -6.618130    6.965752   -8.051055
C       -7.432976    5.945549   -8.491918
H       -7.631170    3.811602   -8.920440
H       -4.642908    7.549174   -7.319283
H       -7.008829    7.979809   -8.003312
H       -8.458341    6.166505   -8.780118
C       -4.116877    2.046857   -8.253709
C       -2.644915    1.942003   -8.500659
C       -2.158713    2.897956   -6.465527
C       -2.384492    4.275897   -7.002727
C       -3.720785    4.446199   -7.545277
C       -4.540989    3.414912   -8.013818
H       -4.775444    1.395368   -8.824881
H       -2.314480    0.910169   -8.667042
H       -1.146104    2.758131   -6.069912
H       -1.934220    5.110077   -6.468173
Al       -1.590264    3.583033   -8.757768
N        0.380629    3.550052   -8.867009
N       -1.779423    4.694971  -10.372806
C        1.083737    3.981827   -9.933650
C        0.509414    4.496301  -11.095330
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H        2.996195    4.305111   -8.970572
C       -1.095675    5.677564  -12.535242
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H       -0.362412    5.428964  -13.305093
H       -1.016691    6.752731  -12.339558
C        1.188819    3.050931   -7.784404
C        1.417104    3.864363   -6.657754
C        2.282663    3.396109   -5.664618
H        2.470334    4.017655   -4.791958
C        2.932324    2.176535   -5.792221
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C        2.710341    1.395362   -6.919410
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C        1.835386    1.804201   -7.926396
C        0.841159    5.262175   -6.545668
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C        0.287987    5.560301   -5.154497
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H       -0.248847    6.515713   -5.155086
H        1.084437    5.641149   -4.406206
C        1.880916    6.308392   -6.950669
H        2.190878    6.188515   -7.994112
H        2.778380    6.236677   -6.325057
H        1.477912    7.320776   -6.840916
C        1.591674    0.901201   -9.122115
H        1.152612    1.501725   -9.926494
C        2.868433    0.259605   -9.662310
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H        2.659385   -0.278855  -10.591565
H        3.280811   -0.470759   -8.957730
C        0.585918   -0.185408   -8.758745
H       -0.324888    0.226795   -8.311516
H        1.021531   -0.873050   -8.026225
H        0.298675   -0.777378   -9.634366
C       -2.982617    5.457169  -10.590066
C       -4.125380    4.821759  -11.111922
C       -5.246037    5.609990  -11.377989
H       -6.148419    5.140396  -11.759491
C       -5.236062    6.980812  -11.148076
H       -6.125592    7.570916  -11.349815
C       -4.100906    7.586211  -10.629301
H       -4.108945    8.654657  -10.422937
C       -2.955674    6.843734  -10.336454
C       -4.123499    3.331823  -11.400252
H       -3.547470    2.846157  -10.600793
C       -5.514856    2.710301  -11.396918
H       -6.077421    2.980227  -10.498670
H       -5.435658    1.618799  -11.436485
H       -6.103558    3.019907  -12.268980
C       -3.418046    3.002286  -12.717992
H       -2.357733    3.268242  -12.700269
H       -3.886484    3.528860  -13.558599
H       -3.480283    1.927883  -12.923570
C       -1.745220    7.538265   -9.732192
H       -0.874803    6.876393   -9.827444
C       -1.402134    8.848581  -10.438560
H       -1.290234    8.721624  -11.520407
H       -0.465831    9.261287  -10.049675
H       -2.176724    9.606570  -10.280500
C       -1.950815    7.792321   -8.238326
H       -2.202363    6.870031   -7.705012
H       -2.770766    8.501583   -8.077865
H       -1.048409    8.218240   -7.784600
Al       -3.684191    1.666828   -6.289993
N       -3.445956   -0.232420   -5.805180
N       -5.096304    1.954138   -4.947808
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93
TS-8.log
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92
TS-S1.log
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93
TS-S2.log
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92
TS-S3.log
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H       -1.134762    6.539500  -13.290051
C        1.317728    3.085336   -8.799431
C        1.962873    4.051198   -7.995564
C        2.842218    3.619531   -6.998957
H        3.333494    4.361072   -6.369560
C        3.096060    2.268887   -6.803260
H        3.779837    1.947800   -6.020671
C        2.471835    1.327487   -7.613643
H        2.674721    0.270429   -7.457908
C        1.579011    1.709990   -8.618762
C        1.761105    5.542204   -8.201574
H        1.062630    5.681687   -9.035682
C        1.151686    6.210756   -6.972024
H        0.161623    5.800451   -6.742221
H        1.042106    7.290747   -7.128253
H        1.779153    6.069522   -6.083168
C        3.071483    6.218307   -8.600748
H        3.485042    5.753549   -9.500877
H        3.818070    6.147923   -7.799604
H        2.908853    7.282412   -8.808024
C        0.934457    0.671206   -9.515227
H       -0.046750    1.064874   -9.803093
C        1.750545    0.470296  -10.793450
H        1.859291    1.405976  -11.349334
H        1.269769   -0.267524  -11.446571
H        2.756001    0.098384  -10.555421
C        0.709111   -0.667650   -8.822123
H        0.184373   -0.552639   -7.868138
H        1.653012   -1.191907   -8.626419
H        0.107168   -1.324585   -9.458939
C       -3.364552    5.456812  -10.302890
C       -4.492911    5.054889  -11.048810
C       -5.742903    5.582339  -10.710281
H       -6.618816    5.254929  -11.268980
C       -5.890795    6.486107   -9.670128
H       -6.874920    6.869893   -9.411702
C       -4.771010    6.901420   -8.959000
H       -4.889662    7.610195   -8.144753
C       -3.500087    6.409651   -9.259859
C       -4.425248    4.056713  -12.190851
H       -3.370371    3.831139  -12.384914
C       -5.113827    2.741149  -11.835640
H       -4.624567    2.255516  -10.987904
H       -5.096130    2.054528  -12.690434
H       -6.164483    2.911804  -11.568616
C       -5.048771    4.624023  -13.468959
H       -4.652202    5.609621  -13.733728
H       -6.134077    4.733967  -13.358583
H       -4.878364    3.949647  -14.315486
C       -2.284958    6.906039   -8.490276
H       -1.704828    6.019359   -8.163523
C       -1.361602    7.757185   -9.364664
H       -0.947933    7.203163  -10.211039
H       -0.517490    8.131850   -8.773568
H       -1.903152    8.627115   -9.756947
C       -2.620158    7.657042   -7.210757
H       -3.269895    7.072655   -6.553454
H       -3.106776    8.617431   -7.425194
H       -1.699500    7.873550   -6.659268
