73
1.log
Al       -0.000671   -0.029378   -1.011722
N       -1.404006    0.002256    0.454570
N        1.400870   -0.043074    0.455190
C       -1.253342    0.036406    1.783807
C       -0.002395   -0.029122    2.407569
H       -0.002666   -0.032317    3.491791
C        1.249247   -0.082569    1.784337
C       -2.465535    0.143367    2.664178
H       -3.067193    1.016584    2.391434
H       -2.189978    0.219563    3.716927
H       -3.122847   -0.723876    2.538064
C        2.462177   -0.176048    2.665052
H        3.103350    0.704355    2.546805
H        3.080008   -1.035630    2.385323
H        2.187121   -0.265797    3.716870
C       -2.734749    0.054398   -0.077138
C       -3.251356    1.283698   -0.526631
C       -4.517328    1.292994   -1.119602
H       -4.926579    2.236789   -1.475394
C       -5.253112    0.125804   -1.263161
H       -6.234177    0.152310   -1.729217
C       -4.730483   -1.079640   -0.807367
H       -5.310682   -1.991921   -0.921812
C       -3.471502   -1.141184   -0.209204
C       -2.488663    2.587564   -0.385130
H       -1.547530    2.377299    0.140870
C       -2.134505    3.171128   -1.752067
H       -1.539104    2.465359   -2.341674
H       -1.558604    4.096480   -1.644603
H       -3.037875    3.406059   -2.326421
C       -3.266823    3.603385    0.450102
H       -3.516851    3.213030    1.441882
H       -4.207532    3.882281   -0.037619
H       -2.685564    4.520860    0.586679
C       -2.892217   -2.468920    0.243043
H       -2.160005   -2.263499    1.034707
C       -3.938441   -3.414359    0.824165
H       -4.528052   -2.937940    1.614110
H       -3.457295   -4.300513    1.248861
H       -4.637580   -3.769190    0.059447
C       -2.137228   -3.142460   -0.903563
H       -1.353866   -2.489850   -1.311541
H       -2.818289   -3.380490   -1.728268
H       -1.665447   -4.074416   -0.573218
C        2.733549   -0.058310   -0.074201
C        3.285533   -1.270655   -0.527480
C        4.552125   -1.241825   -1.118586
H        4.988152   -2.172384   -1.477494
C        5.255141   -0.053870   -1.256111
H        6.237262   -0.050845   -1.720673
C        4.698161    1.134373   -0.795984
H        5.252612    2.063186   -0.905342
C        3.436859    1.157932   -0.199891
C        2.559734   -2.595801   -0.391707
H        1.615291   -2.414358    0.138574
C        2.216741   -3.180236   -1.761128
H        1.600043   -2.487738   -2.344383
H        1.667437   -4.122151   -1.657455
H        3.124363   -3.386575   -2.339824
C        3.368845   -3.595062    0.434033
H        3.612662   -3.204041    1.427128
H        4.314661   -3.845132   -0.059400
H        2.813534   -4.528901    0.567397
C        2.821142    2.467670    0.257027
H        2.087117    2.239203    1.040752
C        3.839369    3.433599    0.854169
H        4.433352    2.965591    1.645833
H        3.333492    4.304847    1.280997
H        4.536485    3.810679    0.098308
C        2.060463    3.131797   -0.891364
H        1.294915    2.464918   -1.310095
H        2.742577    3.390712   -1.708888
H        1.565510    4.050789   -0.558363
82
2a.log
Al        0.014198   -0.630669   -0.334541
N       -1.435248    0.022425    0.739617
N        1.403213    0.195680    0.710199
C       -1.271847    0.201850    2.059227
C       -0.009910    0.285169    2.663171
H       -0.003764    0.404993    3.740219
C        1.236971    0.398046    2.023952
C       -2.481776    0.339516    2.933628
H       -3.131472    1.152470    2.596317
H       -2.205335    0.516530    3.973314
H       -3.088367   -0.571833    2.880992
C        2.411061    0.798517    2.864915
H        3.151405   -0.006347    2.907442
H        2.104755    1.043290    3.882170
H        2.925730    1.661251    2.430038
C       -2.727440    0.288860    0.164252
C       -3.006998    1.607825   -0.248862
C       -4.263857    1.883108   -0.790989
H       -4.495900    2.900537   -1.099021
C       -5.216473    0.884266   -0.943199
H       -6.188418    1.116127   -1.369801
C       -4.915664   -0.412597   -0.552480
H       -5.654922   -1.200514   -0.681490
C       -3.678074   -0.736629    0.010418
C       -1.999222    2.730876   -0.099117
H       -1.034434    2.285387    0.171208
C       -2.389984    3.686597    1.028272
H       -3.370470    4.138699    0.839433
H       -1.661592    4.499511    1.121147
H       -2.440420    3.177767    1.996090
C       -1.805943    3.495470   -1.405639
H       -1.478185    2.835007   -2.214972
H       -1.053634    4.281978   -1.281094
H       -2.729600    3.985476   -1.731402
C       -3.398177   -2.171983    0.398986
H       -2.436719   -2.204394    0.924687
C       -3.265193   -3.039339   -0.852680
H       -4.218835   -3.089146   -1.392122
H       -2.968651   -4.059627   -0.588864
H       -2.510753   -2.645209   -1.540895
C       -4.465865   -2.738082    1.332910
H       -4.595263   -2.126748    2.232539
H       -4.198904   -3.750644    1.650367
H       -5.442297   -2.799204    0.839392
C        2.688632    0.466775    0.118269
C        3.743726   -0.459218    0.230630
C        4.980798   -0.123143   -0.327565
H        5.801814   -0.832480   -0.246360
C        5.172544    1.078048   -0.991166
H        6.143501    1.322517   -1.412944
C        4.106688    1.956808   -1.139580
H        4.252040    2.881333   -1.690219
C        2.850132    1.668873   -0.604023
C        3.578576   -1.834041    0.845628
H        2.583055   -1.897450    1.301517
C        4.622230   -2.136459    1.919952
H        5.632319   -2.170883    1.496907
H        4.429610   -3.112777    2.374830
H        4.634852   -1.391424    2.722258
C        3.648841   -2.893198   -0.256857
H        2.945611   -2.681760   -1.067344
H        3.409220   -3.884721    0.140232
H        4.656909   -2.932062   -0.686923
C        1.695105    2.634433   -0.792183
H        0.786394    2.029815   -0.926848
C        1.843058    3.499839   -2.038437
H        2.648886    4.234388   -1.933014
H        0.923520    4.062295   -2.221807
H        2.052844    2.896088   -2.926549
C        1.478192    3.511310    0.442601
H        2.388205    4.071990    0.685679
H        1.194551    2.925153    1.322918
H        0.678292    4.239494    0.264256
C       -0.000615   -0.382911   -2.242492
H       -0.082935    0.597598   -2.719719
C        0.103385   -1.426510   -3.112150
H        0.097497   -1.209883   -4.184728
C        0.223670   -2.837579   -2.826698
H        0.298942   -3.481927   -3.701399
C        0.250180   -3.493541   -1.638000
H        0.340768   -4.577702   -1.661079
S        0.158082   -2.896671   -0.003949
155
3.log
Al       -0.717370    1.644100   -0.673775
Al        0.717370   -1.644103   -0.673769
N       -0.084017    3.347952    0.034692
C       -0.778245    4.479532   -0.156203
C       -2.123777    4.494758   -0.534469
H       -2.572831    5.472697   -0.661874
C       -3.007329    3.404873   -0.566950
N       -2.612056    2.126560   -0.501315
C       -0.116270    5.806563    0.079658
H        0.281558    5.884565    1.095774
H       -0.811922    6.629100   -0.089503
H        0.742519    5.930421   -0.589223
C       -4.469082    3.740034   -0.645192
H       -4.859141    3.544559   -1.648140
H       -4.637106    4.793357   -0.418089
H       -5.059701    3.128359    0.041871
C        1.156649    3.473167    0.750271
C        1.126395    3.382010    2.155287
C        2.318894    3.579409    2.855084
H        2.309706    3.524421    3.942122
C        3.513985    3.821491    2.188639
H        4.434885    3.954695    2.750834
C        3.526735    3.888410    0.801697
H        4.462561    4.075021    0.278422
C        2.352397    3.737749    0.060195
C       -0.161542    3.125095    2.913620
H       -0.919644    2.813138    2.184985
C       -0.014904    1.993787    3.925848
H        0.722336    2.228539    4.702700
H        0.293779    1.068586    3.429979
H       -0.969929    1.809594    4.431753
C       -0.669633    4.400058    3.588015
H       -1.586315    4.202969    4.154212
H       -0.896051    5.186385    2.860205
H        0.073854    4.798673    4.288355
C        2.384644    3.854012   -1.448344
H        1.347906    3.938020   -1.797641
C        3.142734    5.089465   -1.928254
H        2.757681    6.013049   -1.482684
H        3.071531    5.185247   -3.016225
H        4.207995    5.028688   -1.679760
C        2.976144    2.592912   -2.068322
H        2.860053    2.598426   -3.157632
H        2.490302    1.688043   -1.685593
H        4.043911    2.509858   -1.837297
C       -3.638044    1.118668   -0.450571
C       -4.350836    0.762883   -1.614415
C       -5.372985   -0.183074   -1.495398
H       -5.930414   -0.468575   -2.385733
C       -5.669173   -0.779063   -0.278792
H       -6.461268   -1.520855   -0.211596
C       -4.941621   -0.432718    0.853051
H       -5.170255   -0.910276    1.801485
C       -3.926587    0.524546    0.796897
C       -4.046899    1.331402   -2.989164
H       -3.313515    2.140839   -2.877532
C       -5.292333    1.888408   -3.682086
H       -5.991124    1.084567   -3.938693
H       -5.019858    2.386522   -4.617660
H       -5.844580    2.605481   -3.067108
C       -3.419886    0.262336   -3.883106
H       -2.521784   -0.165456   -3.434625
H       -3.142175    0.682540   -4.856202
H       -4.131131   -0.554108   -4.059442
C       -3.204290    0.962452    2.057146
H       -2.165877    1.175896    1.779720
C       -3.148709   -0.123797    3.120055
H       -4.135877   -0.349046    3.541742
H       -2.511155    0.194698    3.951154
H       -2.731492   -1.047935    2.711783
C       -3.800045    2.249659    2.630546
H       -3.677712    3.103440    1.955597
H       -3.303872    2.508886    3.573373
H       -4.870051    2.132688    2.840562
N        0.084017   -3.347953    0.034706
C        0.778245   -4.479533   -0.156187
C        2.123776   -4.494760   -0.534455
H        2.572831   -5.472700   -0.661857
C        3.007328   -3.404875   -0.566940
N        2.612056   -2.126562   -0.501309
C        0.116271   -5.806563    0.079680
H        0.811923   -6.629101   -0.089479
H       -0.742520   -5.930424   -0.589200
H       -0.281556   -5.884561    1.095797
C        4.469082   -3.740036   -0.645183
H        4.859140   -3.544564   -1.648131
H        4.637106   -4.793358   -0.418077
H        5.059701   -3.128359    0.041879
C       -1.156648   -3.473165    0.750285
C       -1.126393   -3.382002    2.155301
C       -2.318893   -3.579398    2.855099
H       -2.309704   -3.524406    3.942137
C       -3.513984   -3.821481    2.188656
H       -4.434884   -3.954682    2.750851
C       -3.526734   -3.888406    0.801714
H       -4.462561   -4.075017    0.278440
C       -2.352396   -3.737749    0.060211
C        0.161544   -3.125084    2.913633
H        0.919646   -2.813132    2.184996
C        0.014908   -1.993770    3.925854
H       -0.293774   -1.068572    3.429981
H        0.969933   -1.809576    4.431759
H       -0.722333   -2.228517    4.702708
C        0.669634   -4.400044    3.588035
H        1.586317   -4.202953    4.154230
H        0.896051   -5.186375    2.860229
H       -0.073852   -4.798654    4.288378
C       -2.384643   -3.854018   -1.448327
H       -1.347906   -3.938029   -1.797625
C       -3.142736   -5.089473   -1.928232
H       -4.207997   -5.028693   -1.679739
H       -2.757684   -6.013055   -1.482658
H       -3.071532   -5.185259   -3.016202
C       -2.976143   -2.592920   -2.068310
H       -2.860053   -2.598439   -3.157620
H       -2.490300   -1.688051   -1.685585
H       -4.043910   -2.509864   -1.837285
C        3.638044   -1.118670   -0.450570
C        4.350835   -0.762889   -1.614416
C        5.372985    0.183066   -1.495402
H        5.930414    0.468563   -2.385739
C        5.669175    0.779059   -0.278799
H        6.461271    1.520851   -0.211606
C        4.941623    0.432720    0.853046
H        5.170258    0.910280    1.801478
C        3.926588   -0.524543    0.796896
C        4.046896   -1.331412   -2.989163
H        3.313514   -2.140851   -2.877527
C        5.292330   -1.888418   -3.682085
H        5.019855   -2.386534   -4.617658
H        5.844579   -2.605489   -3.067106
H        5.991121   -1.084577   -3.938694
C        3.419881   -0.262349   -3.883106
H        4.131124    0.554095   -4.059445
H        2.521779    0.165442   -3.434624
H        3.142168   -0.682556   -4.856200
C        3.204291   -0.962444    2.057147
H        2.165877   -1.175886    1.779722
C        3.148713    0.123810    3.120052
H        2.511159   -0.194681    3.951153
H        2.731499    1.047948    2.711777
H        4.135882    0.349057    3.541737
C        3.800043   -2.249649    2.630551
H        4.870050   -2.132681    2.840565
H        3.677708   -3.103433    1.955606
H        3.303870   -2.508872    3.573380
S        0.000000    0.000001    0.674720
C       -0.259635    1.630434   -2.581713
H       -0.214967    2.662976   -2.961451
C       -0.011149    0.732008   -3.560819
H        0.167387    1.125909   -4.569553
C        0.011143   -0.732023   -3.560816
H       -0.167394   -1.125928   -4.569548
C        0.259632   -1.630445   -2.581706
H        0.214963   -2.662989   -2.961440
81
4.log
Al       -0.028309   -0.681282   -0.484922
N        1.411222   -0.204312    0.710313
N       -1.427347   -0.026032    0.673062
C        1.234435   -0.039836    2.027344
C       -1.274220    0.107224    1.994928
C        3.552533   -1.057165   -0.160438
C        2.716814    0.029449    0.158137
C       -0.028735    0.004003    2.633742
C       -2.705532    0.245149    0.075537
C        0.005609   -0.055073   -2.356412
C       -1.769666    2.519363   -0.607689
H       -0.823737    1.969114   -0.708133
C       -2.885625    1.490801   -0.565331
C        3.147534   -2.496568    0.086376
H        2.095098   -2.506249    0.393312
C        4.812577   -0.785998   -0.701276
H        5.471382   -1.618373   -0.940433
C        3.123291    1.357740   -0.085260
C       -3.724008   -0.726274    0.085729
C       -0.154989   -2.508658   -2.417312
C       -0.155311   -2.568705   -1.067013
C        4.388051    1.574570   -0.634345
H        4.709274    2.595418   -0.832773
C       -4.944321   -0.408493   -0.518284
H       -5.739047   -1.151927   -0.519755
C       -0.079419   -1.185275   -3.093841
C       -4.125196    1.758728   -1.147846
H       -4.287146    2.713078   -1.640576
C        2.221475    2.548031    0.182728
H        1.320599    2.194052    0.700231
C        3.974593   -3.116607    1.212657
H        5.040857   -3.125057    0.958217
H        3.670181   -4.152240    1.395045
H        3.866884   -2.567526    2.153903
C        5.234248    0.515100   -0.935809
H        6.217215    0.703861   -1.358324
C        2.429564    0.175748    2.907050
H        3.238196   -0.519134    2.663056
H        2.166822    0.071675    3.960397
H        2.839107    1.181037    2.758061
C       -3.541813   -2.110437    0.677815
H       -2.563654   -2.147302    1.174650
C       -5.152810    0.822945   -1.119604
H       -6.109820    1.051393   -1.580493
C        3.260626   -3.334343   -1.184861
H        2.680144   -2.896645   -2.001226
H        2.881615   -4.346778   -1.011593
H        4.302099   -3.424553   -1.514226
C       -2.467593    0.409010    2.851266
C       -1.872510    3.456157   -1.805456
H       -1.988787    2.902688   -2.742005
H       -0.970294    4.069656   -1.885437
H       -2.718865    4.146110   -1.714505
C       -1.685171    3.324813    0.690169
H       -2.626367    3.851502    0.886849
H       -0.890705    4.077741    0.625346
H       -1.464543    2.692531    1.555570
C       -3.541881   -3.166226   -0.428536
H       -4.510113   -3.185469   -0.942218
H       -3.367242   -4.164094   -0.012125
H       -2.764476   -2.968165   -1.171071
C        1.776857    3.180830   -1.135710
H        2.638719    3.559984   -1.696581
H        1.101950    4.025259   -0.954739
H        1.259461    2.456644   -1.772693
C       -4.620912   -2.445964    1.708042
H       -4.701679   -1.693878    2.499412
H       -4.416074   -3.411551    2.180726
H       -5.606681   -2.520940    1.235817
C        2.888180    3.596592    1.071372
H        3.236797    3.176666    2.020355
H        2.189270    4.407426    1.301402
H        3.756269    4.046295    0.576921
H       -0.036651    0.103191    3.712998
H       -2.169962    0.678913    3.864997
H       -3.066664    1.219645    2.425926
H       -3.128022   -0.462457    2.907970
H       -0.101410   -1.184209   -4.187619
H       -0.207326   -3.393229   -3.059989
H        0.045844    0.897751   -2.881352
H       -0.207695   -3.546563   -0.590141
148
5.log
Al        0.006812   -1.442156    0.455665
S       -0.031463    0.515239    1.624125
N        1.442779   -2.680433    0.882713
C        1.277300   -3.773463    1.644751
C        0.028676   -4.234836    2.064063
H        0.031316   -5.111151    2.700353
C       -1.220137   -3.810175    1.605947
N       -1.402414   -2.723809    0.835038
C        2.463811   -4.592918    2.062296
H        3.124772   -4.818035    1.221293
H        2.144591   -5.528662    2.521930
H        3.070307   -4.045580    2.789708
C       -2.387361   -4.680467    1.972249
H       -3.081011   -4.153442    2.631809
H       -2.049107   -5.583807    2.480401
H       -2.965000   -4.966928    1.088611
C        2.761807   -2.506083    0.328034
C        3.017888   -3.053564   -0.946070
C        4.320454   -2.983877   -1.442785
H        4.538819   -3.417091   -2.416897
C        5.332093   -2.358763   -0.724477
H        6.336038   -2.297514   -1.136966
C        5.056875   -1.815363    0.522510
H        5.851558   -1.333942    1.089344
C        3.782138   -1.907696    1.089869
C        1.953764   -3.789528   -1.739542
H        0.980301   -3.584530   -1.276565
C        1.870666   -3.321405   -3.188644
H        1.640829   -2.253555   -3.243489
H        1.077018   -3.865081   -3.713460
H        2.803616   -3.507141   -3.733360
C        2.183209   -5.300693   -1.666267
H        3.175570   -5.565734   -2.049378
H        1.441902   -5.837930   -2.267185
H        2.111165   -5.677827   -0.640441
C        3.566110   -1.420883    2.509679
H        2.571087   -1.747879    2.836406
C        4.608483   -1.991679    3.474411
H        4.705760   -3.080255    3.410848
H        4.353333   -1.734555    4.507120
H        5.600027   -1.570755    3.274559
C        3.598035    0.098608    2.581861
H        4.580499    0.476348    2.280966
H        3.406701    0.437737    3.606194
H        2.843805    0.548890    1.931852
C       -2.743558   -2.558845    0.326979
C       -3.745030   -2.005936    1.146600
C       -5.049668   -1.955244    0.644332
H       -5.831600   -1.508274    1.255447
C       -5.364952   -2.490282   -0.595520
H       -6.390178   -2.465441   -0.956215
C       -4.363545   -3.046195   -1.383830
H       -4.613409   -3.442532   -2.364354
C       -3.035348   -3.069914   -0.956437
C       -3.475289   -1.495954    2.550549
H       -2.451261   -1.774678    2.828654
C       -4.437632   -2.088611    3.582674
H       -4.145992   -1.781919    4.591833
H       -4.479312   -3.182266    3.564710
H       -5.459101   -1.727296    3.420289
C       -3.573822    0.023181    2.599252
H       -2.900704    0.494952    1.879808
H       -3.314931    0.399845    3.595244
H       -4.595642    0.345646    2.373815
C       -1.947101   -3.651607   -1.841959
H       -1.039177   -3.062506   -1.661221
C       -2.254713   -3.522738   -3.329003
H       -3.072018   -4.183385   -3.640722
H       -1.375374   -3.802555   -3.916944
H       -2.521235   -2.496927   -3.596479
C       -1.628543   -5.109072   -1.500475
H       -1.189144   -5.224021   -0.504544
H       -0.907169   -5.515149   -2.218704
H       -2.529823   -5.732032   -1.550803
Al       -0.006793    1.442148   -0.455683
S        0.031496   -0.515247   -1.624144
N       -1.442761    2.680397   -0.882797
C       -1.277273    3.773429   -1.644828
C       -0.028640    4.234841   -2.064067
H       -0.031267    5.111157   -2.700355
C        1.220160    3.810208   -1.605885
N        1.402422    2.723832   -0.834986
C       -2.463790    4.592836   -2.062448
H       -3.124814    4.817931   -1.221490
H       -2.144580    5.528591   -2.522068
H       -3.070217    4.045469   -2.789896
C        2.387384    4.680523   -1.972135
H        3.081019    4.153537   -2.631746
H        2.049127    5.583896   -2.480227
H        2.965040    4.966924   -1.088490
C       -2.761798    2.506035   -0.328147
C       -3.017919    3.053548    0.945937
C       -4.320491    2.983825    1.442633
H       -4.538889    3.417059    2.416729
C       -5.332092    2.358641    0.724332
H       -6.336039    2.297357    1.136811
C       -5.056837    1.815224   -0.522639
H       -5.851493    1.333758   -1.089474
C       -3.782096    1.907597   -1.089984
C       -1.953834    3.789572    1.739408
H       -0.980357    3.584608    1.276445
C       -1.870729    3.321482    3.188520
H       -1.640807    2.253651    3.243391
H       -1.077136    3.865234    3.713343
H       -2.803706    3.507150    3.733212
C       -2.183339    5.300726    1.666101
H       -3.175713    5.565737    2.049199
H       -1.442056    5.838004    2.267014
H       -2.111300    5.677842    0.640268
C       -3.566034    1.420794   -2.509791
H       -2.571011    1.747815   -2.836495
C       -4.608402    1.991584   -3.474534
H       -4.705703    3.080157   -3.410956
H       -4.353231    1.734478   -4.507242
H       -5.599940    1.570636   -3.274701
C       -3.597923   -0.098695   -2.582001
H       -4.580386   -0.476469   -2.281143
H       -3.406549   -0.437794   -3.606336
H       -2.843698   -0.548970   -1.931980
C        2.743545    2.558887   -0.326867
C        3.745070    2.006027   -1.146455
C        5.049689    1.955380   -0.644136
H        5.831664    1.508451   -1.255226
C        5.364903    2.490412    0.595737
H        6.390117    2.465611    0.956469
C        4.363442    3.046264    1.384020
H        4.613249    3.442595    2.364561
C        3.035262    3.069938    0.956572
C        3.475398    1.496054   -2.550422
H        2.451379    1.774771   -2.828570
C        4.437778    2.088732   -3.582499
H        4.146170    1.782070   -4.591676
H        4.479463    3.182387   -3.564499
H        5.459240    1.727407   -3.420091
C        3.573945   -0.023080   -2.599128
H        2.900773   -0.494864   -1.879742
H        3.315139   -0.399742   -3.595144
H        4.595749   -0.345536   -2.373611
C        1.946959    3.651591    1.842049
H        1.039032    3.062534    1.661194
C        2.254446    3.522585    3.329107
H        3.071761    4.183161    3.640951
H        1.375073    3.802395    3.917001
H        2.520888    2.496735    3.596511
C        1.628477    5.109087    1.500633
H        1.189175    5.224104    0.504665
H        0.907046    5.515142    2.218818
H        2.529769    5.732019    1.551079
9
C4H4S.log
C       -0.006233   -1.235513   -0.000010
C       -1.269291   -0.709880    0.000002
C       -1.269291    0.709880    0.000007
C       -0.006233    1.235513   -0.000013
S        1.191086    0.000000    0.000006
H        0.290022   -2.274944   -0.000015
H       -2.165567   -1.319569    0.000005
H       -2.165567    1.319569    0.000014
H        0.290022    2.274944   -0.000020
82
Int-1.log
H        1.362184   -0.674713   -3.365179
C        1.830792    0.305644   -3.478497
H        2.807370    0.165340   -3.957041
H        1.205777    0.884917   -4.166793
C        1.985587    1.041869   -2.145175
H        1.002077    1.035495   -1.649824
C        2.360825    2.496006   -2.417969
H        2.605446    3.044034   -1.502793
H        1.531249    3.013098   -2.912863
C       -1.594908   -1.762350   -1.407577
C       -2.840294   -2.085743   -2.184524
H       -3.601836   -2.545632   -1.546038
H       -2.628099   -2.765617   -3.010927
H       -3.292866   -1.172543   -2.585011
H       -1.429894    0.347637   -2.822618
H       -0.884746    1.966857   -3.260875
H       -2.608248    1.575930   -3.321632
C       -1.839196    1.884968   -1.312056
C       -1.932549    3.404747   -1.277794
H       -2.057639    3.787448   -0.259893
H       -2.769751    3.775782   -1.879827
C       -4.171470    1.861501   -0.310644
H       -4.288556    2.894831   -0.623762
C       -5.206747    1.238594    0.376484
H       -6.124087    1.781482    0.586713
C       -5.053668   -0.068827    0.813941
H       -5.851020   -0.542658    1.382342
C       -3.885028   -0.788282    0.552206
H       -5.808186   -2.692824    1.501713
C       -4.949799   -3.059793    0.928889
H       -4.752347   -4.081187    1.268389
C       -2.859671   -0.157708   -0.179738
C       -2.980506    1.188994   -0.590878
H       -0.914513    1.612822   -0.772127
H       -2.875979   -2.665992    0.623088
C       -3.718293   -2.180640    1.130337
C       -3.358764   -2.086519    2.613856
H       -2.446597   -1.498006    2.764647
H       -3.200650   -3.080827    3.044915
H       -4.163439   -1.599779    3.176716
C        0.877057    2.647005    3.255538
C        2.072170    2.268361    2.708021
H        2.860714    1.781910    3.271793
H        3.024244    2.346513    0.708414
H        0.532305    2.519563    4.271796
C        1.023134    3.168975    0.845821
H        0.813350    3.517619   -0.157015
Al       -0.142682   -0.348285    0.883290
N       -1.631179   -0.844191   -0.437720
H       -5.256394   -3.107022   -0.121594
H       -1.023084    3.846430   -1.699339
C       -1.683209    1.409314   -2.757293
C       -0.419976   -2.443348   -1.758694
H       -0.519593   -3.232758   -2.495283
C        0.884165   -2.120756   -1.363043
C        2.010500   -2.911653   -1.968009
H        1.644660   -3.632873   -2.700528
H        2.549735   -3.456467   -1.184481
H        2.749440   -2.263841   -2.448965
H        1.918534   -2.680623    1.248559
C        2.925095   -2.361385    1.548955
C        2.833260   -1.819076    2.975397
H        2.131284   -0.980158    3.034618
H        2.495007   -2.596220    3.668791
H        3.812753   -1.466801    3.320896
C        3.840647   -3.583492    1.498637
H        3.941479   -3.983230    0.484185
H        3.454878   -4.382702    2.139146
H        4.848783   -3.342043    1.853385
C        3.374637   -1.273715    0.594349
C        2.515446   -0.710937   -0.367185
C        2.948676    0.348463   -1.197359
C        2.158879    2.569981    1.323917
C        4.275302    0.771480   -1.095719
H        4.629294    1.575210   -1.736327
C        5.142548    0.207534   -0.165521
H        6.168477    0.558129   -0.094118
C        4.683832   -0.789896    0.682062
H        5.353647   -1.215166    1.427216
N        1.157143   -1.145350   -0.487055
H        3.224852    2.573624   -3.087654
S       -0.155484    3.365850    2.084464
82
Int-2.log
Al        0.022039   -0.255465   -0.517144
S       -1.180017   -0.211994   -2.801574
N        1.417549   -0.237000    0.828014
N       -1.425390   -0.237767    0.763078
C        1.240464   -0.455903    2.134504
C       -0.028659   -0.609600    2.706434
H       -0.052277   -0.796024    3.773770
C       -1.271369   -0.454911    2.080570
C        2.427412   -0.545694    3.047941
H        2.139318   -0.370660    4.085512
H        3.211498    0.162226    2.767482
H        2.874015   -1.544987    2.990790
C       -2.484355   -0.512411    2.962640
H       -2.201906   -0.557950    4.014835
H       -3.094699   -1.391236    2.730579
H       -3.130816    0.355807    2.803484
C        2.725498    0.056847    0.315752
C        3.021590    1.404246    0.020201
C        4.244188    1.690080   -0.587691
H        4.493273    2.720795   -0.826196
C        5.140302    0.676373   -0.909027
H        6.080651    0.916480   -1.397326
C        4.834023   -0.640871   -0.598540
H        5.540566   -1.430951   -0.845298
C        3.630434   -0.978923    0.026615
C        2.050936    2.514056    0.382132
H        1.035103    2.100239    0.320476
C        2.102677    3.698885   -0.573784
H        3.035540    4.265816   -0.479481
H        1.285398    4.394072   -0.355895
H        2.005779    3.380595   -1.616313
C        2.257031    2.973633    1.826483
H        2.071407    2.165820    2.541459
H        1.576399    3.794679    2.075171
H        3.282006    3.329721    1.981846
C        3.349956   -2.431644    0.362412
H        2.434070   -2.473556    0.964238
C        4.484975   -3.038892    1.187643
H        5.404490   -3.121699    0.598228
H        4.224383   -4.047884    1.522365
H        4.721579   -2.436784    2.071055
C        3.101054   -3.269005   -0.890768
H        2.213798   -2.926970   -1.428578
H        2.955913   -4.322390   -0.629577
H        3.953307   -3.210902   -1.577787
C       -2.758894    0.031385    0.286565
C       -3.656546   -1.025484    0.058049
C       -4.933432   -0.714528   -0.415484
H       -5.635602   -1.522201   -0.611150
C       -5.313812    0.598290   -0.650756
H       -6.311865    0.820466   -1.017941
C       -4.408138    1.629134   -0.429270
H       -4.706682    2.653374   -0.633451
C       -3.117050    1.371175    0.033452
C       -3.265896   -2.479590    0.238352
H       -2.313075   -2.515024    0.781372
C       -3.044712   -3.138713   -1.123288
H       -3.975970   -3.150197   -1.700884
H       -2.708272   -4.174612   -1.009098
H       -2.302328   -2.593519   -1.711739
C       -4.294794   -3.269164    1.045638
H       -4.513604   -2.804688    2.013073
H       -3.938336   -4.286592    1.234002
H       -5.244651   -3.356359    0.507397
C       -2.123729    2.501183    0.240602
H       -1.140431    2.124575   -0.071618
C       -1.996696    2.910080    1.709131
H       -2.969529    3.197666    2.124928
H       -1.326355    3.771259    1.809169
H       -1.584988    2.107249    2.328981
C       -2.418610    3.720283   -0.625027
H       -2.569922    3.444918   -1.673296
H       -1.584855    4.427626   -0.577617
H       -3.311816    4.258048   -0.287433
C        0.074506    0.998455   -2.118608
H       -0.223123    2.037902   -2.256762
C        1.341873    0.538367   -2.773043
H        2.157870    1.208710   -3.028368
C        1.384027   -0.807538   -2.821811
H        2.236423   -1.403867   -3.132483
C        0.146185   -1.394127   -2.204104
H       -0.085690   -2.435530   -2.424994
155
Int-3.log
Al       -2.562928   -0.796475    0.323526
N       -2.185590   -1.954932   -1.160968
N       -4.466977   -0.661095   -0.011094
C       -3.139237   -2.744435   -1.690457
C       -4.497971   -2.644785   -1.370623
H       -5.149216   -3.372561   -1.840477
C       -5.138242   -1.601960   -0.681800
C       -2.765790   -3.757540   -2.734034
H       -2.579635   -3.272395   -3.697609
H       -3.569030   -4.482792   -2.871466
H       -1.842423   -4.281760   -2.475663
C       -6.634196   -1.544036   -0.757189
H       -7.023494   -2.284190   -1.456771
H       -6.973925   -0.549637   -1.062990
H       -7.079339   -1.727675    0.224816
C       -0.918589   -1.944494   -1.852545
C       -0.828585   -1.203762   -3.046979
C        0.357508   -1.264674   -3.781524
H        0.440928   -0.689780   -4.702757
C        1.430806   -2.023590   -3.340750
H        2.350568   -2.060624   -3.920195
C        1.340353   -2.708505   -2.135478
H        2.202656   -3.260296   -1.771891
C        0.177616   -2.683614   -1.361392
C       -5.198808    0.447357    0.545414
C       -5.909569    0.311307    1.754602
C       -6.637477    1.410404    2.220419
H       -7.189753    1.314008    3.153080
C       -6.656981    2.612076    1.530556
H       -7.234607    3.451650    1.907440
C       -5.913463    2.743489    0.364648
H       -5.908714    3.694265   -0.160843
C       -5.166663    1.679020   -0.143202
C       -1.712071    0.911747    0.606153
H       -1.562157    1.660710   -0.176987
C       -1.329645    1.324102    1.844143
H       -0.941700    2.343500    1.944350
C       -1.313225    0.585785    3.086771
H       -0.939680    1.138902    3.949484
C       -1.636919   -0.707755    3.339519
H       -1.495073   -1.076993    4.353641
S       -2.281426   -1.947564    2.295539
Al        2.622415    0.363444    0.075572
N        3.270657    2.313708    0.166544
N        4.437383   -0.137712    0.874048
C        4.453635    2.822019    0.502636
C        5.492137    2.028130    1.009357
H        6.414670    2.540612    1.258458
C        5.492957    0.636061    1.166120
C        4.726425    4.283782    0.287216
H        4.805897    4.487721   -0.787451
H        5.659784    4.594054    0.759748
H        3.912517    4.913132    0.656703
C        6.774521    0.006976    1.638749
H        7.184166   -0.652201    0.866083
H        6.614018   -0.624795    2.514935
H        7.522272    0.763686    1.881152
C        2.199567    3.170656   -0.228493
C        1.909983    3.320281   -1.595962
C        0.728722    3.974827   -1.956265
H        0.481295    4.085183   -3.011454
C       -0.129761    4.474631   -0.988163
H       -1.051048    4.971897   -1.279226
C        0.199444    4.362132    0.360810
H       -0.476245    4.779871    1.101548
C        1.366448    3.714970    0.775460
C        4.618474   -1.557394    0.974644
C        4.383407   -2.237751    2.190455
C        4.631532   -3.614453    2.222802
H        4.457924   -4.148454    3.155468
C        5.064664   -4.308077    1.102899
H        5.253250   -5.376580    1.159569
C        5.216187   -3.635306   -0.102532
H        5.508999   -4.192520   -0.987480
C        4.986526   -2.260297   -0.199357
C        3.765127   -1.628007    3.445501
H        3.819818   -2.430598    4.195287
C        4.472518   -0.430760    4.077860
H        5.515870   -0.652416    4.322369
H        4.450738    0.462376    3.448291
H        3.970256   -0.171674    5.016087
C        2.277234   -1.336533    3.242015
H        1.720732   -2.232357    2.950815
H        1.828130   -0.940457    4.160019
H        2.107070   -0.593320    2.452814
C        5.065527   -1.561672   -1.552481
H        4.168516   -0.916630   -1.618390
C        6.288939   -0.660247   -1.737075
H        6.284118    0.211954   -1.080998
H        7.216072   -1.219220   -1.562176
H        6.323855   -0.286852   -2.766314
C        4.999666   -2.528318   -2.730433
H        5.923126   -3.111146   -2.827120
H        4.168755   -3.235357   -2.650588
H        4.878163   -1.967130   -3.662273
C        2.858069    2.815336   -2.667005
H        3.730383    2.379982   -2.161486
C        3.353348    3.962081   -3.547440
H        3.824560    4.756474   -2.959513
H        4.083297    3.604381   -4.280887
H        2.526270    4.417341   -4.104061
C        2.227985    1.716551   -3.518561
H        1.810525    0.916378   -2.897230
H        1.414687    2.117514   -4.135711
H        2.967251    1.271341   -4.195785
C        1.770962    3.656535    2.247620
H        2.770815    4.115890    2.310285
C        0.857086    4.485242    3.144532
H        1.256313    4.510184    4.162182
H        0.756951    5.518307    2.798744
H       -0.149523    4.053528    3.204238
C        1.911114    2.242596    2.833214
H        1.085313    1.591677    2.531996
H        2.844756    1.756051    2.540372
H        1.907634    2.286222    3.928716
C        0.128981   -3.389102   -0.018392
H       -0.285024   -2.664732    0.696957
C        1.504752   -3.783050    0.500416
H        2.199317   -2.935300    0.504638
H        1.422494   -4.155792    1.526514
H        1.958178   -4.585806   -0.094271
C       -0.787665   -4.613898    0.006315
H       -1.836561   -4.365582   -0.170652
H       -0.476210   -5.354327   -0.741130
H       -0.736922   -5.094582    0.988397
C       -1.943621   -0.295636   -3.532713
H       -2.804138   -0.406188   -2.861220
C       -1.487600    1.161791   -3.468455
H       -2.298744    1.838037   -3.761654
H       -1.147248    1.440087   -2.464392
H       -0.650761    1.336762   -4.153889
C       -2.414013   -0.635647   -4.945590
H       -1.603754   -0.520932   -5.674273
H       -2.783937   -1.662570   -5.025628
H       -3.226117    0.031777   -5.253024
C       -5.868666   -0.937145    2.613865
H       -5.292982   -1.707296    2.085614
C       -5.143574   -0.633267    3.926739
H       -4.979185   -1.550872    4.500796
H       -4.170594   -0.166864    3.754310
H       -5.740094    0.049240    4.544181
C       -7.259818   -1.490133    2.925894
H       -7.841371   -0.778962    3.523292
H       -7.847955   -1.711267    2.029782
H       -7.181675   -2.413234    3.508410
C       -4.368124    1.853692   -1.421272
H       -3.497771    1.187451   -1.362569
C       -5.174787    1.428295   -2.648649
H       -6.105992    2.001727   -2.724782
H       -4.603394    1.597498   -3.568887
H       -5.435247    0.364637   -2.615835
C       -3.829907    3.271527   -1.582555
H       -4.625153    3.992911   -1.800331
H       -3.310195    3.601801   -0.676897
H       -3.118649    3.319309   -2.412825
155
Int-4.log
Al       -1.232163   -1.050418    0.510127
N       -1.356545   -2.832125   -0.217811
N       -3.202216   -0.903633    0.826625
C       -2.373596   -3.679397    0.032999
C       -3.544434   -3.295301    0.679923
H       -4.270464   -4.079485    0.857357
C       -3.977308   -1.986699    0.948661
C       -2.296959   -5.105562   -0.435131
H       -2.245306   -5.168553   -1.526156
H       -3.167464   -5.668994   -0.097547
H       -1.392245   -5.596580   -0.068525
C       -5.421394   -1.847380    1.338515
H       -5.952932   -2.789445    1.200644
H       -5.920326   -1.068619    0.755029
H       -5.516023   -1.553202    2.386546
C       -0.419032   -3.305513   -1.197142
C       -0.754214   -3.111425   -2.551820
C        0.050282   -3.708059   -3.527307
H       -0.194287   -3.567291   -4.578872
C        1.114660   -4.517582   -3.164655
H        1.708929   -5.015378   -3.926329
C        1.438024   -4.680366   -1.820905
H        2.291724   -5.299503   -1.565380
C        0.718927   -4.046126   -0.802105
C       -3.862571    0.362774    1.029619
C       -4.131532    0.843622    2.326151
C       -4.773095    2.081393    2.446650
H       -4.975178    2.468951    3.443386
C       -5.152464    2.817305    1.335067
H       -5.649323    3.776492    1.454947
C       -4.882041    2.324965    0.063296
H       -5.165219    2.910317   -0.807176
C       -4.231397    1.103617   -0.113922
C       -0.336522    0.407302   -0.492927
H       -0.437478    0.463357   -1.579109
C       -1.126105    1.489636    0.169891
H       -1.867968    2.057115   -0.389226
C       -0.924717    1.732882    1.498813
H       -1.515120    2.473516    2.037560
C        0.198155    1.007216    2.149431
H        0.449237    1.415384    3.129290
S       -0.154309   -0.839922    2.487538
Al        1.319013    1.138960    0.483920
N        1.603601    2.847522   -0.496822
N        3.248042    0.918213    0.834652
C        2.723592    3.578329   -0.455967
C        3.871768    3.182177    0.237318
H        4.696141    3.885258    0.237772
C        4.150175    1.911043    0.750994
C        2.822448    4.855910   -1.244762
H        2.789211    4.652059   -2.319709
H        3.754715    5.377487   -1.024199
H        1.984480    5.529588   -1.047579
C        5.580100    1.665064    1.157347
H        6.004437    0.830135    0.590517
H        5.674413    1.386602    2.209845
H        6.187922    2.552496    0.977396
C        0.686508    3.192957   -1.552305
C        0.872628    2.521669   -2.786215
C        0.013741    2.806422   -3.847288
H        0.146956    2.284537   -4.793471
C       -0.972981    3.774289   -3.721744
H       -1.625151    4.008767   -4.558862
C       -1.111884    4.451130   -2.520612
H       -1.865067    5.231871   -2.438850
C       -0.314920    4.172845   -1.399142
C        3.776640   -0.330240    1.320191
C        4.012610   -0.547757    2.692376
C        4.669784   -1.736803    3.044647
H        4.873269   -1.915846    4.098963
C        5.097859   -2.655278    2.103710
H        5.627195   -3.552267    2.414104
C        4.846972   -2.421520    0.756923
H        5.183822   -3.142333    0.017962
C        4.171436   -1.275863    0.343047
C        3.690709    0.353474    3.891484
H        4.622072    0.346752    4.481372
C        3.333836    1.825547    3.699532
H        4.127111    2.416106    3.236951
H        2.425149    1.966158    3.112007
H        3.152272    2.262299    4.687102
C        2.622120   -0.308987    4.768346
H        2.879762   -1.342815    5.014735
H        2.506412    0.243581    5.706600
H        1.654483   -0.334121    4.260107
C        3.903846   -1.038214   -1.135964
H        2.893246   -0.604377   -1.218292
C        4.888057   -0.058083   -1.782197
H        4.791884    0.967976   -1.417976
H        5.920685   -0.387760   -1.615237
H        4.727904   -0.032397   -2.866290
C        3.907151   -2.324518   -1.950859
H        4.921157   -2.723986   -2.069842
H        3.285780   -3.097630   -1.497665
H        3.514184   -2.139682   -2.955330
C        2.042957    1.580656   -3.039218
H        2.569269    1.411061   -2.092434
C        3.037714    2.237026   -4.001736
H        3.434311    3.178101   -3.608945
H        3.889379    1.576074   -4.193466
H        2.563391    2.455353   -4.965263
C        1.636057    0.212415   -3.582057
H        1.058180   -0.367969   -2.855669
H        1.042673    0.294676   -4.499674
H        2.530695   -0.370506   -3.830331
C       -0.621700    5.037868   -0.169015
H       -0.523161    6.072715   -0.538994
C       -2.088153    4.880283    0.259414
H       -2.341747    5.627418    1.018656
H       -2.788339    5.002680   -0.571587
H       -2.272464    3.894879    0.694439
C        0.258487    4.942100    1.076208
H        0.257066    3.937611    1.504150
H        1.296452    5.233357    0.907434
H       -0.143381    5.622943    1.834015
C        1.213072   -4.092499    0.645503
H        1.396887   -3.040172    0.928706
C        2.529591   -4.849435    0.792996
H        3.313968   -4.487060    0.125191
H        2.903433   -4.740690    1.814466
H        2.390705   -5.920878    0.601966
C        0.259677   -4.659513    1.703614
H       -0.684063   -4.122459    1.789471
H        0.047961   -5.719560    1.518455
H        0.746486   -4.596498    2.681422
C       -2.003528   -2.357960   -2.983586
H       -2.478691   -1.936841   -2.089694
C       -1.694975   -1.195205   -3.923977
H       -2.626813   -0.737681   -4.276109
H       -1.109059   -0.415490   -3.428669
H       -1.137263   -1.521955   -4.809487
C       -3.016618   -3.301211   -3.636329
H       -2.590415   -3.791046   -4.519362
H       -3.352413   -4.084978   -2.950934
H       -3.904867   -2.748970   -3.960962
C       -3.752909    0.110455    3.601468
H       -3.321888   -0.861940    3.330618
C       -2.692262    0.876320    4.392477
H       -2.449598    0.341948    5.316629
H       -1.768292    0.987533    3.825646
H       -3.060379    1.872237    4.668870
C       -4.964086   -0.112569    4.512943
H       -5.324900    0.838397    4.921063
H       -5.813486   -0.581932    4.007417
H       -4.689509   -0.743660    5.363766
C       -3.900688    0.601567   -1.508906
H       -2.920770    0.105731   -1.448249
C       -4.907561   -0.438163   -2.003636
H       -5.926325   -0.033213   -1.990154
H       -4.680976   -0.728312   -3.036566
H       -4.896799   -1.351648   -1.400025
C       -3.760027    1.724645   -2.529648
H       -4.726515    2.180943   -2.773586
H       -3.091694    2.517798   -2.177037
H       -3.341804    1.337269   -3.464327
82
TS-1.log
H       -2.002628   -2.077225   -2.498473
C       -2.207517   -2.874064   -1.777986
H       -3.237886   -3.214471   -1.933746
H       -1.540740   -3.709141   -2.017525
C       -1.998755   -2.409919   -0.335088
H       -0.989952   -1.977237   -0.283005
C       -2.043020   -3.603046    0.612911
H       -1.956924   -3.299247    1.661483
H       -1.221866   -4.292725    0.390736
C        1.249597    0.346158   -2.149848
C        2.437687    0.283678   -3.066764
H        3.102369    1.136867   -2.891058
H        2.133107    0.294332   -4.114050
H        3.039437   -0.610989   -2.880168
H        1.529883   -2.266525   -2.301843
H        1.137022   -3.865527   -1.669736
H        2.826355   -3.429081   -1.962842
C        1.968506   -2.528474   -0.173954
C        2.147163   -3.688888    0.798359
H        2.278299   -3.342070    1.828499
H        3.014753   -4.307512    0.543134
C        4.294921   -1.760621    0.477256
H        4.533271   -2.789151    0.734064
C        5.250720   -0.769169    0.669111
H        6.230164   -1.025577    1.063288
C        4.941018    0.549634    0.372894
H        5.680032    1.328775    0.548871
C        3.690358    0.906317   -0.139976
H        5.412365    3.106100   -0.706645
C        4.452962    3.057406   -1.233131
H        4.159926    4.086344   -1.463553
C        2.742132   -0.111829   -0.348663
C        3.027732   -1.454204   -0.018886
H        1.007926   -2.050033    0.055915
H        2.430031    2.437025   -0.925580
C        3.383581    2.370420   -0.385689
C        3.207379    3.100967    0.946301
H        2.403113    2.650954    1.538851
H        2.960869    4.155805    0.784941
H        4.130174    3.057004    1.536641
C        0.412840    1.265244    3.346237
C       -0.942552    0.916697    3.513080
H       -1.677196    1.603713    3.920591
H       -2.240281   -0.698249    2.805128
H        0.902114    2.132792    3.772407
C       -0.109597   -0.808312    2.201003
H       -0.056436   -1.862089    1.926694
Al        0.062392    0.742216    0.536675
N        1.427756    0.201888   -0.830396
H        4.630085    2.537379   -2.180569
H        1.271770   -4.345622    0.771403
C        1.862082   -3.045920   -1.609138
C       -0.006252    0.557960   -2.740476
H       -0.012972    0.702153   -3.814887
C       -1.258067    0.480241   -2.113675
C       -2.485129    0.580192   -2.973355
H       -2.239825    0.511970   -4.034194
H       -2.984497    1.540900   -2.798749
H       -3.217981   -0.193012   -2.725943
H       -2.327494    2.591928   -0.728107
C       -3.226544    2.540245   -0.100207
C       -2.906137    3.253814    1.212728
H       -2.035828    2.804412    1.703962
H       -2.686313    4.312336    1.038636
H       -3.754535    3.196741    1.905317
C       -4.358912    3.252498   -0.838301
H       -4.629009    2.741794   -1.768643
H       -4.073412    4.279587   -1.085922
H       -5.264700    3.308049   -0.224564
C       -3.544071    1.078693    0.145092
C       -2.665366    0.044963   -0.225484
C       -2.969089   -1.307815    0.046220
C       -1.237783   -0.300985    2.935433
C       -4.180963   -1.602047    0.672345
H       -4.433815   -2.637567    0.885576
C       -5.061239   -0.591036    1.044745
H       -5.995708   -0.838140    1.540908
C       -4.737608    0.733303    0.786572
H       -5.422267    1.523869    1.087845
N       -1.385715    0.336318   -0.792040
H       -2.971605   -4.175387    0.509263
S        1.366318   -0.159724    2.998079
82
TS-2.log
Al       -0.007320   -0.440323   -0.468556
S       -1.247676   -0.678660   -2.531857
N        1.391083    0.079833    0.806534
N       -1.446357   -0.139217    0.783174
C        1.219630    0.227720    2.121670
C       -0.037943    0.137773    2.734347
H       -0.052901    0.253806    3.812061
C       -1.281359    0.028958    2.109874
C        2.388359    0.500269    3.023874
H        3.201806    1.013841    2.507231
H        2.792209   -0.443656    3.406503
H        2.080324    1.092754    3.887490
C       -2.488235    0.174093    2.992933
H       -2.216538    0.043692    4.041468
H       -3.277366   -0.534903    2.730601
H       -2.927891    1.171808    2.881020
C        2.691034    0.274398    0.229249
C        2.928589    1.483268   -0.461714
C        4.149925    1.638821   -1.118753
H        4.351773    2.560632   -1.657308
C        5.108540    0.631735   -1.103236
H        6.048912    0.766904   -1.630388
C        4.864590   -0.539531   -0.401828
H        5.621816   -1.320972   -0.377817
C        3.663093   -0.742148    0.283623
C        1.900150    2.599021   -0.455197
H        0.907718    2.129263   -0.479063
C        1.990554    3.510873   -1.672215
H        2.885368    4.142933   -1.645870
H        1.127048    4.182050   -1.708575
H        2.012466    2.940263   -2.606136
C        1.975294    3.419857    0.833403
H        1.786075    2.808222    1.720595
H        1.229906    4.222895    0.823638
H        2.962832    3.881396    0.948622
C        3.484747   -2.023973    1.076773
H        2.519311   -1.977379    1.595782
C        4.589457   -2.169829    2.126840
H        5.559917   -2.345110    1.649642
H        4.392634   -3.024085    2.782595
H        4.695565   -1.277152    2.750442
C        3.466174   -3.264053    0.184864
H        2.635229   -3.239308   -0.522683
H        3.377951   -4.171927    0.790542
H        4.393312   -3.342938   -0.394507
C       -2.798713   -0.038712    0.292878
C       -3.503825   -1.207177   -0.042416
C       -4.817961   -1.076325   -0.493642
H       -5.381374   -1.969104   -0.753559
C       -5.410938    0.172542   -0.628893
H       -6.433502    0.254473   -0.986656
C       -4.688010    1.316819   -0.318875
H       -5.148900    2.293265   -0.446090
C       -3.374503    1.236558    0.148723
C       -2.868541   -2.577456    0.081057
H       -1.780633   -2.438077    0.067069
C       -3.214397   -3.492584   -1.088777
H       -4.272417   -3.776735   -1.088928
H       -2.635334   -4.419748   -1.028989
H       -2.992161   -3.015993   -2.048140
C       -3.227867   -3.239546    1.411594
H       -2.879004   -2.653368    2.267791
H       -2.778309   -4.235175    1.487900
H       -4.313530   -3.356217    1.508571
C       -2.577761    2.502399    0.408101
H       -1.762603    2.265630    1.105184
C       -3.404019    3.616787    1.042200
H       -4.161594    4.005704    0.353701
H       -2.761786    4.459143    1.317052
H       -3.923692    3.279573    1.945240
C       -1.930447    2.982471   -0.891865
H       -1.306688    2.201393   -1.340319
H       -1.306675    3.867204   -0.718893
H       -2.695406    3.244784   -1.631099
C        0.363750    0.283134   -2.378693
H        0.277608    1.285443   -2.793652
C        1.532866   -0.476960   -2.759015
H        2.354695   -0.014654   -3.306158
C        1.511151   -1.802615   -2.388832
H        2.167791   -2.548261   -2.830547
C        0.456910   -2.107030   -1.481894
H        0.109180   -3.141214   -1.409335
155
TS-3.log
Al       -1.731938   -0.902566    0.581165
N       -1.773146   -2.608890   -0.271091
N       -3.662946   -0.753812    0.823450
C       -2.786333   -3.472059   -0.041149
C       -3.972411   -3.124572    0.606430
H       -4.683839   -3.929097    0.757003
C       -4.439727   -1.830499    0.909609
C       -2.682149   -4.879490   -0.553783
H       -2.860559   -4.913456   -1.633837
H       -3.422046   -5.519973   -0.071754
H       -1.683586   -5.295602   -0.395934
C       -5.880789   -1.723829    1.312981
H       -6.498990   -2.393520    0.710666
H       -6.264504   -0.706152    1.225259
H       -5.994343   -2.036620    2.356477
C       -0.781925   -3.027710   -1.227018
C       -1.112222   -2.993720   -2.595699
C       -0.183998   -3.486435   -3.516817
H       -0.423447   -3.456100   -4.578284
C        1.035199   -3.998013   -3.097906
H        1.745500   -4.385698   -3.823871
C        1.361329   -3.983240   -1.746580
H        2.328433   -4.361845   -1.429621
C        0.475539   -3.490331   -0.785048
C       -4.192273    0.568857    1.025806
C       -4.425047    1.072442    2.320286
C       -4.849580    2.399960    2.443792
H       -5.030910    2.798638    3.439859
C       -5.033042    3.209723    1.335198
H       -5.354572    4.240771    1.456011
C       -4.801781    2.695509    0.064814
H       -4.944372    3.334140   -0.801998
C       -4.379866    1.378548   -0.116336
C       -0.996470    0.705234   -0.191314
H       -1.125897    0.969585   -1.245747
C       -0.915963    1.811257    0.656028
H       -0.972932    2.802766    0.223066
C       -0.443315    1.757360    1.986210
H       -0.146248    2.698235    2.451473
C       -0.085406    0.612282    2.691571
H        0.459419    0.764082    3.621349
S       -0.862594   -0.971090    2.691847
Al        1.633276    0.625725    0.403497
N        1.873509    2.473113   -0.603450
N        3.651516    0.761107    0.957472
C        2.982106    3.226568   -0.579970
C        4.050456    3.041925    0.308146
H        4.798817    3.826671    0.310603
C        4.408104    1.867080    0.975747
C        3.180149    4.317879   -1.603054
H        3.227938    3.877479   -2.605607
H        4.113841    4.852474   -1.423153
H        2.363861    5.043589   -1.635179
C        5.782657    1.848763    1.593207
H        6.442045    1.183031    1.023609
H        5.778408    1.458053    2.613297
H        6.223765    2.846921    1.597758
C        0.973109    2.762086   -1.690950
C        1.039484    1.915925   -2.824375
C        0.164607    2.120593   -3.892648
H        0.209866    1.449886   -4.749188
C       -0.720968    3.185193   -3.889285
H       -1.387979    3.356422   -4.730013
C       -0.729649    4.049191   -2.805043
H       -1.388588    4.913328   -2.834891
C        0.082718    3.867235   -1.676781
C        4.315585   -0.430838    1.412137
C        4.415898   -0.768795    2.775945
C        5.216450   -1.866111    3.124598
H        5.306116   -2.119192    4.180226
C        5.882618   -2.623990    2.176857
H        6.507785   -3.459065    2.480791
C        5.720755   -2.319604    0.831031
H        6.204160   -2.938847    0.080599
C        4.935064   -1.240602    0.427354
C        3.656487   -0.147675    3.943384
H        4.340151   -0.222558    4.802991
C        3.216334    1.311906    3.882183
H        4.045537    2.002632    3.709214
H        2.466512    1.494342    3.109309
H        2.766983    1.582719    4.844170
C        2.462474   -1.061979    4.242246
H        2.794702   -2.072458    4.501398
H        1.859668   -0.679302    5.074166
H        1.810865   -1.150175    3.366107
C        4.711830   -0.974399   -1.051901
H        3.662214   -0.654679   -1.148495
C        5.600658    0.143498   -1.601949
H        5.370740    1.120056   -1.167805
H        6.657297   -0.077738   -1.408231
H        5.479439    0.232802   -2.686990
C        4.872989   -2.220370   -1.918061
H        5.921294   -2.529239   -2.000798
H        4.302390   -3.069760   -1.528469
H        4.520358   -2.017348   -2.935287
C        2.088823    0.830842   -2.975622
H        2.708426    0.826572   -2.071472
C        3.020736    1.131491   -4.150666
H        3.549755    2.082122   -4.023836
H        3.773113    0.341760   -4.256247
H        2.467362    1.184101   -5.094977
C        1.474357   -0.555311   -3.131197
H        0.801011   -0.796698   -2.300242
H        0.901424   -0.638097   -4.062808
H        2.252156   -1.326541   -3.158547
C       -0.053167    4.987552   -0.624401
H        0.252638    5.896005   -1.171122
C       -1.515062    5.231141   -0.204684
H       -1.600847    6.216128    0.264778
H       -2.221924    5.197892   -1.036750
H       -1.851961    4.495577    0.533117
C        0.785930    4.948647    0.652255
H        0.683381    4.000886    1.183231
H        1.851499    5.113541    0.489878
H        0.440004    5.744495    1.319864
C        0.867140   -3.424537    0.678569
H        0.561198   -2.431223    1.037065
C        2.369646   -3.503043    0.894548
H        2.896066   -2.786274    0.259225
H        2.619228   -3.257382    1.931996
H        2.774437   -4.502516    0.689487
C        0.157214   -4.454467    1.556746
H       -0.927278   -4.319043    1.574842
H        0.372097   -5.476634    1.220941
H        0.507463   -4.361037    2.590047
C       -2.401733   -2.376982   -3.106404
H       -3.055464   -2.168691   -2.249781
C       -2.100324   -1.042742   -3.790181
H       -3.021681   -0.572292   -4.151937
H       -1.599627   -0.339367   -3.114297
H       -1.441555   -1.188926   -4.655003
C       -3.163714   -3.295096   -4.059567
H       -2.596207   -3.482351   -4.977743
H       -3.386443   -4.268054   -3.610168
H       -4.114633   -2.839414   -4.354325
C       -4.244823    0.261882    3.588627
H       -3.842749   -0.722812    3.318906
C       -3.243941    0.926378    4.534222
H       -3.022699    0.269714    5.381448
H       -2.303306    1.155541    4.029543
H       -3.651410    1.860972    4.937704
C       -5.576928    0.075355    4.319763
H       -5.956812    1.038813    4.678881
H       -6.354200   -0.358881    3.685035
H       -5.451785   -0.570904    5.194637
C       -4.162269    0.826466   -1.511989
H       -3.303234    0.142139   -1.467657
C       -5.364349    0.001706   -1.975887
H       -6.272817    0.614418   -1.999856
H       -5.199376   -0.390616   -2.986412
H       -5.554312   -0.852435   -1.318049
C       -3.824093    1.907823   -2.529271
H       -4.685444    2.550794   -2.743469
H       -3.002593    2.542692   -2.180845
H       -3.515392    1.460443   -3.478672
155
TS-4.log
Al        0.298272   -1.547964   -0.449354
N       -0.832780   -2.911402    0.373708
N        1.907895   -2.717535   -0.467693
C       -0.564755   -4.227317    0.278386
C        0.627845   -4.746203   -0.230293
H        0.682871   -5.825455   -0.302813
C        1.808404   -4.052961   -0.512804
C       -1.557711   -5.243317    0.775190
H       -1.743621   -5.114225    1.846134
H       -1.185367   -6.254373    0.607892
H       -2.531582   -5.140841    0.291871
C        3.007129   -4.895939   -0.843945
H        2.824077   -5.943274   -0.600821
H        3.906580   -4.562142   -0.320692
H        3.227342   -4.832387   -1.914148
C       -2.104710   -2.632072    0.992484
C       -2.105506   -2.470742    2.394964
C       -3.332183   -2.445075    3.061570
H       -3.357503   -2.328973    4.141470
C       -4.518509   -2.570266    2.355492
H       -5.469940   -2.571299    2.881482
C       -4.496880   -2.674533    0.971093
H       -5.444152   -2.745879    0.449809
C       -3.302704   -2.697283    0.236765
C        3.239996   -2.178847   -0.528349
C        3.901072   -1.990681   -1.756419
C        5.178428   -1.420383   -1.732742
H        5.694815   -1.254972   -2.676288
C        5.792656   -1.060246   -0.542216
H        6.783325   -0.613862   -0.550908
C        5.139130   -1.284378    0.664590
H        5.625341   -1.009450    1.596883
C        3.862884   -1.847536    0.696276
C        0.637154    0.220822    0.606161
H        0.499913    0.128161    1.687694
C        1.995941    0.503061    0.250817
H        2.805977    0.403550    0.974125
C        2.321873    0.851752   -1.072923
H        3.357883    0.759474   -1.399133
C        1.270038    1.250238   -1.897139
H        1.456255    1.424772   -2.955161
S       -0.380489   -0.788979   -2.378687
Al       -0.194555    1.636263   -0.663700
N        0.464964    3.397131    0.147417
N       -1.948348    2.357973   -0.995239
C       -0.155061    4.565737    0.014756
C       -1.390286    4.698745   -0.641605
H       -1.770147    5.708417   -0.744641
C       -2.246292    3.677776   -1.040821
C        0.448386    5.824764    0.580822
H        0.737174    5.690252    1.626714
H       -0.254116    6.656681    0.512720
H        1.365178    6.106577    0.054262
C       -3.619587    4.103984   -1.487030
H       -4.393295    3.764846   -0.790601
H       -3.879186    3.670795   -2.457700
H       -3.676750    5.190506   -1.561617
C        1.730476    3.431302    0.820067
C        1.757992    3.029032    2.177438
C        2.975257    3.039984    2.858288
H        3.012016    2.727752    3.898208
C        4.139470    3.459019    2.227233
H        5.080891    3.480440    2.769251
C        4.088090    3.865239    0.904655
H        4.998693    4.216967    0.424066
C        2.903098    3.852166    0.154188
C       -3.117860    1.517671   -0.935207
C       -3.777091    1.041008   -2.084824
C       -5.015833    0.416240   -1.881417
H       -5.574058    0.076641   -2.751040
C       -5.562794    0.231195   -0.620810
H       -6.527510   -0.259362   -0.513191
C       -4.879511    0.683010    0.498116
H       -5.304075    0.543678    1.490793
C       -3.667738    1.356004    0.358265
C       -3.369876    1.221631   -3.550347
H       -4.205056    1.791745   -3.994334
C       -2.090966    1.985880   -3.888182
H       -2.090694    3.022854   -3.544521
H       -1.205989    1.485471   -3.485597
H       -1.983576    2.007491   -4.977809
C       -3.332190   -0.131465   -4.274103
H       -4.260090   -0.698183   -4.155904
H       -3.174692    0.023009   -5.346379
H       -2.505943   -0.740973   -3.894428
C       -3.043009    1.983654    1.595134
H       -2.125249    2.508939    1.306911
C       -3.971886    3.030793    2.210697
H       -4.206993    3.831655    1.502085
H       -4.919427    2.585506    2.534061
H       -3.505946    3.491695    3.088351
C       -2.651530    0.933806    2.625958
H       -3.506068    0.320632    2.933645
H       -1.891474    0.252875    2.225925
H       -2.241563    1.413244    3.523608
C        0.487573    2.617483    2.902590
H       -0.156428    2.110511    2.174222
C       -0.305538    3.816664    3.427973
H       -0.728279    4.419749    2.618851
H       -1.144579    3.474428    4.045486
H        0.319183    4.467244    4.051296
C        0.745662    1.631660    4.036522
H        1.347227    0.777320    3.705425
H        1.265610    2.099030    4.880269
H       -0.202402    1.245150    4.422882
C        3.079143    4.362639   -1.287655
H        3.534770    5.357592   -1.150001
C        4.114499    3.531206   -2.064917
H        4.510934    4.118629   -2.899126
H        4.956903    3.206644   -1.449191
H        3.651600    2.636100   -2.488244
C        1.883861    4.567776   -2.217616
H        1.310764    3.649365   -2.367254
H        1.190144    5.346442   -1.898347
H        2.266467    4.872626   -3.197299
C       -3.370828   -2.722162   -1.298128
H       -3.048109   -1.715265   -1.615802
C       -4.790645   -2.945078   -1.820782
H       -5.509938   -2.205434   -1.468574
H       -4.784995   -2.892566   -2.913368
H       -5.162238   -3.940106   -1.544163
C       -2.477146   -3.706620   -2.064583
H       -1.411058   -3.514754   -1.965025
H       -2.686369   -4.749247   -1.797693
H       -2.699321   -3.603423   -3.131200
C       -0.806953   -2.334383    3.180875
H       -0.117970   -1.738074    2.562860
C       -0.994164   -1.600290    4.506567
H       -0.019904   -1.346615    4.936099
H       -1.567207   -0.675470    4.396430
H       -1.511764   -2.227208    5.241575
C       -0.112444   -3.669136    3.468120
H       -0.800049   -4.367028    3.961076
H        0.285304   -4.150590    2.571478
H        0.730824   -3.509902    4.149717
C        3.305339   -2.371082   -3.099059
H        2.353654   -2.888899   -2.922613
C        2.996327   -1.138479   -3.946971
H        2.656599   -1.438362   -4.943546
H        2.202435   -0.542676   -3.494676
H        3.890871   -0.514357   -4.071089
C        4.240278   -3.301382   -3.877008
H        5.138411   -2.767814   -4.208031
H        4.578749   -4.160207   -3.288359
H        3.742593   -3.679844   -4.775083
C        3.168858   -2.114043    2.021530
H        2.088164   -1.978461    1.861985
C        3.389744   -3.562013    2.468734
H        4.460948   -3.790152    2.516482
H        2.969342   -3.730895    3.465438
H        2.920437   -4.281280    1.791862
C        3.589670   -1.166278    3.140719
H        4.616132   -1.357864    3.473337
H        3.528659   -0.111313    2.849084
H        2.942493   -1.309936    4.013116
