24
anthracene.log
C       -6.361623   -2.128499   -0.014375
C       -4.992350   -2.127246   -0.009524
C       -4.260427   -0.906666   -0.010214
C       -4.991549    0.337232   -0.016183
C       -6.414012    0.291284   -0.021127
C       -7.081066   -0.904507   -0.020249
C       -2.863212   -0.872737   -0.005333
C       -4.282329    1.541619   -0.016925
C       -2.885114    1.575549   -0.012044
C       -2.153992    0.331650   -0.006083
C       -0.731528    0.377598   -0.001153
H       -0.182590   -0.564075    0.003343
C       -0.064474    1.573389   -0.002028
C       -0.783917    2.797381   -0.007905
C       -2.153190    2.796128   -0.012751
H       -2.310074   -1.813534   -0.000829
H       -6.906814   -3.070657   -0.013756
H       -4.436407   -3.064812   -0.005016
H       -6.962950    1.232957   -0.025624
H       -8.169412   -0.922709   -0.024071
H       -4.835466    2.482417   -0.021430
H        1.023872    1.591591    0.001789
H       -0.238726    3.739539   -0.008522
H       -2.709133    3.733695   -0.017249
12
benzene.log
C       -0.076282    0.000000   -1.288213
C       -1.229695   -0.353890   -0.591674
C        1.077132    0.353890   -0.591674
H       -2.131217   -0.630461   -1.136125
H        1.978653    0.630461   -1.136125
C       -1.229695   -0.353890    0.801449
C        1.077132    0.353890    0.801449
H       -2.131217   -0.630461    1.345900
H        1.978653    0.630461    1.345900
C       -0.076282    0.000000    1.497988
H       -0.076282    0.000000    2.586870
H       -0.076282    0.000000   -2.377095
97
Int-1h.log
H        0.462925   -3.209996   -1.804920
C        0.772981   -2.719462   -2.734293
H        1.565866   -3.325558   -3.193725
H       -0.090090   -2.733280   -3.413834
C        1.253777   -1.284445   -2.510101
H        0.453527   -0.745175   -1.966103
C        1.416438   -0.587955   -3.855405
H        1.809990    0.430344   -3.749817
H        0.447439   -0.523324   -4.365164
C       -1.568180   -2.661788    1.180167
C       -2.831087   -3.323239    1.657863
H       -3.150792   -2.869356    2.606319
H       -2.689767   -4.394932    1.824669
H       -3.660884   -3.179569    0.956868
H       -2.757685   -3.593721   -1.048984
H       -2.455157   -3.562964   -2.789395
H       -4.061884   -3.142827   -2.164959
C       -2.565307   -1.581855   -1.898369
C       -2.666029   -0.936568   -3.275843
H       -2.394704    0.125182   -3.241645
H       -3.676414   -1.015577   -3.698422
C       -4.536466   -0.187281   -1.129908
H       -4.923662   -0.230554   -2.147441
C       -5.239050    0.519689   -0.160488
H       -6.173755    1.016466   -0.416852
C       -4.732743    0.607374    1.128455
H       -5.270119    1.184853    1.881711
C       -3.539165   -0.026848    1.484630
H       -4.906273    0.360108    3.936987
C       -4.024295   -0.293672    3.946592
H       -3.590600   -0.239016    4.952659
C       -2.857266   -0.767042    0.501762
C       -3.333922   -0.828161   -0.827770
H       -1.504691   -1.565655   -1.605361
H       -2.120866   -0.515809    2.995132
C       -3.003716    0.132336    2.892742
C       -2.550149    1.572840    3.134267
H       -1.785441    1.875901    2.405890
H       -2.130660    1.687856    4.142041
H       -3.397097    2.267267    3.042393
C       -0.251961    2.912560   -1.485515
C       -0.744283    3.489743   -0.259157
C        0.162560    3.792647    0.760205
C        1.528961    3.524441    0.637207
H       -0.210952    4.228451    1.688979
C        1.115564    2.653270   -1.611630
H        1.488324    2.205699   -2.534987
Al       -0.026331   -0.116754    0.606994
N       -1.599299   -1.388118    0.783305
H       -4.379035   -1.319486    3.785313
H       -1.990248   -1.441126   -3.979025
C       -2.983766   -3.051575   -1.974213
C       -0.387365   -3.418135    1.182315
H       -0.471759   -4.448842    1.514907
C        0.862694   -3.022004    0.683062
C        1.916371   -4.083103    0.531839
H        1.525309   -5.074448    0.776584
H        2.779651   -3.883338    1.179242
H        2.304803   -4.101173   -0.494447
H        2.488473   -1.881322    2.353432
C        3.440604   -1.395706    2.098844
C        3.413395    0.007294    2.707401
H        2.589505    0.608321    2.298628
H        3.299191   -0.039082    3.798236
H        4.345697    0.544868    2.486503
C        4.563433   -2.227443    2.713955
H        4.634647   -3.225862    2.263478
H        4.401772   -2.354471    3.791159
H        5.541214   -1.744298    2.591303
C        3.537373   -1.297175    0.588946
C        2.410627   -1.454664   -0.242032
C        2.492647   -1.214209   -1.633291
C        2.018006    2.925714   -0.579951
C        3.739516   -0.896268   -2.176078
H        3.828722   -0.722167   -3.246814
C        4.868868   -0.781069   -1.372811
H        5.830503   -0.527728   -1.816779
C        4.758355   -0.962173   -0.002110
H        5.635686   -0.829711    0.631389
N        1.132939   -1.762790    0.326753
H        2.094846   -1.138793   -4.520683
C       -2.145164    3.692260   -0.115980
C       -3.015413    3.339161   -1.112597
C       -2.529873    2.778416   -2.322547
H       -4.086581    3.478517   -0.978643
C       -1.186105    2.579861   -2.505429
H       -3.235800    2.500785   -3.104711
H       -0.808886    2.141225   -3.431075
H       -2.514692    4.118215    0.817267
C        2.456881    3.798215    1.680363
C        3.783403    3.483632    1.545012
C        4.258899    2.870941    0.356143
H        4.478958    3.690878    2.356923
C        3.400359    2.605926   -0.677561
H        5.311639    2.603666    0.271545
H        3.758431    2.122866   -1.587169
H        2.085753    4.254971    2.597926
97
Int-1g.log
H       -1.548641    4.006680   -3.024489
C       -1.461782    3.008596   -3.471196
H       -2.414152    2.790159   -3.971622
H       -0.689261    3.054164   -4.249264
C       -1.115967    1.946628   -2.430772
H       -0.125029    2.191344   -2.021175
C       -1.014086    0.565736   -3.079756
H       -0.720065   -0.198646   -2.344703
H       -0.278076    0.563704   -3.895549
C        2.653780    2.273032    0.428102
C        4.104822    2.664718    0.420935
H        4.633715    2.221975    1.275040
H        4.228528    3.750312    0.465486
H        4.610868    2.288753   -0.477178
H        2.822409    2.241644   -2.062163
H        2.279310    1.816911   -3.688006
H        3.970374    1.551149   -3.228484
C        2.582803    0.085184   -2.412544
C        2.532030   -0.834652   -3.626130
H        2.325299   -1.873892   -3.345273
H        3.474672   -0.819520   -4.189491
C        4.471429   -1.387084   -1.570215
H        4.613634   -1.742268   -2.589228
C        5.256847   -1.915608   -0.551694
H        6.013560   -2.664684   -0.779229
C        5.056379   -1.500238    0.756641
H        5.649407   -1.939899    1.558941
C        4.098895   -0.531754    1.070340
H        5.797169   -0.717854    3.361040
C        5.147317    0.162016    3.270255
H        4.925786    0.504875    4.288161
C        3.337483    0.022062    0.023761
C        3.489255   -0.429702   -1.307330
H        1.562489    0.119718   -1.987715
H        3.218544    0.729248    2.547258
C        3.857719   -0.164653    2.521059
C        3.097416   -1.291839    3.222717
H        2.147493   -1.506758    2.714009
H        2.878993   -1.030336    4.266052
H        3.690505   -2.217030    3.224872
H        2.265175   -3.467779   -1.645476
C        1.347793   -3.405768   -1.061039
C        1.386126   -3.718726    0.322899
H        2.332706   -4.005186    0.779559
C        0.247816   -3.641734    1.080569
C       -0.988396   -3.229446    0.509035
H        0.275967   -3.865532    2.147431
C        0.173397   -3.021220   -1.653730
H        0.139336   -2.776884   -2.717146
Al        0.493504    0.136831    0.566655
N        2.315036    0.986640    0.299240
H        5.729454    0.946019    2.769286
H        1.743274   -0.509201   -4.314999
C        2.934965    1.504242   -2.863844
C        1.704828    3.298314    0.542123
H        2.092518    4.308004    0.643214
C        0.313602    3.171162    0.419272
C       -0.501548    4.429319    0.332297
H       -1.334571    4.410973    1.045875
H       -0.957781    4.526960   -0.661597
H        0.106759    5.318759    0.518828
H       -1.136011    1.940602    2.614465
C       -2.221952    1.776404    2.565654
C       -2.516270    0.419110    3.203615
H       -2.006081   -0.390168    2.664749
H       -2.186980    0.399772    4.250557
H       -3.592986    0.201300    3.186330
C       -2.899863    2.898553    3.350608
H       -2.691913    3.886050    2.919914
H       -2.557431    2.907007    4.392871
H       -3.990443    2.771733    3.364901
C       -2.632396    1.787622    1.106852
C       -1.699283    1.933209    0.062123
C       -2.110480    1.902556   -1.286333
C       -3.470168    1.756530   -1.565483
H       -3.798421    1.723998   -2.605334
C       -4.403948    1.625200   -0.545863
H       -5.458689    1.495211   -0.781981
C       -3.981045    1.632588    0.775791
H       -4.711417    1.504070    1.575601
N       -0.296663    1.987354    0.352748
H       -1.983021    0.259296   -3.499445
H       -2.259196   -2.245087   -2.528813
C       -2.228393   -2.475337   -1.462431
C       -1.028147   -2.914015   -0.897450
C       -2.147127   -3.069067    1.272049
C       -3.339324   -2.596624    0.714672
C       -3.383717   -2.298285   -0.695950
C       -4.606064   -1.834291   -1.256557
C       -5.720732   -1.666432   -0.478782
C       -5.673680   -1.944985    0.912136
C       -4.516313   -2.397355    1.489122
H       -2.113373   -3.290332    2.340611
H       -4.475778   -2.614097    2.557076
H       -6.566201   -1.800497    1.518940
H       -6.648639   -1.309576   -0.923451
H       -4.632085   -1.605705   -2.322865
85
Int-1i.log
H        1.382054   -0.977400   -3.582541
C        1.697542    0.064687   -3.708323
H        2.690542    0.063250   -4.178405
H        0.996062    0.535878   -4.409058
C        1.723175    0.821421   -2.378782
H        0.730058    0.698292   -1.921091
C        1.926965    2.312087   -2.626860
H        1.962637    2.876828   -1.687642
H        1.100357    2.711338   -3.228973
C       -1.808312   -1.752521   -1.244201
C       -3.105148   -2.084266   -1.929571
H       -3.847289   -2.471751   -1.220206
H       -2.961072   -2.830998   -2.715263
H       -3.551258   -1.185908   -2.374564
H       -1.704388    0.266372   -2.863033
H       -1.087576    1.824677   -3.428021
H       -2.836746    1.544125   -3.355219
C       -1.912947    1.903246   -1.418003
C       -1.915345    3.425761   -1.444303
H       -1.965891    3.849495   -0.434091
H       -2.759947    3.826020   -2.020819
C       -4.192516    2.043347   -0.312395
H       -4.288289    3.055687   -0.700207
C       -5.214443    1.513404    0.466364
H       -6.104091    2.105179    0.675067
C       -5.084356    0.238204    0.997861
H       -5.871099   -0.160125    1.638285
C       -3.954941   -0.542703    0.740585
H       -5.883608   -2.292299    1.956640
C       -5.073650   -2.734463    1.362724
H       -4.888252   -3.735689    1.769766
C       -2.946652   -0.008514   -0.086077
C       -3.039562    1.307298   -0.592614
H       -0.967511    1.601306   -0.927560
H       -3.009013   -2.449927    0.907119
C       -3.803164   -1.890305    1.419728
C       -3.350933   -1.692369    2.867362
H       -2.410479   -1.127311    2.917455
H       -3.199110   -2.657043    3.368288
H       -4.104063   -1.131179    3.436491
H       -0.360124    4.179681    2.220857
C        0.548670    3.579415    2.226877
C        0.889374    2.844178    3.359508
H        0.245511    2.868137    4.237029
C        2.045184    2.067153    3.364560
C        2.864294    2.027929    2.238630
H        3.764681    1.414013    2.233550
H        3.177999    2.741862    0.234344
H        2.305079    1.482860    4.246635
C        1.369078    3.544023    1.101112
H        1.104185    4.124879    0.216902
Al       -0.181097   -0.166235    0.805036
N       -1.758163   -0.760834   -0.351675
H       -5.447220   -2.850505    0.337149
H       -0.998939    3.794879   -1.920906
C       -1.885248    1.347723   -2.842255
C       -0.680814   -2.508199   -1.599292
H       -0.850212   -3.347114   -2.268277
C        0.652159   -2.219750   -1.283484
C        1.717993   -3.105008   -1.868785
H        1.296112   -3.842823   -2.557085
H        2.239141   -3.643730   -1.065253
H        2.487510   -2.529824   -2.396276
H        1.894035   -2.687049    1.216873
C        2.907007   -2.333490    1.459195
C        2.854433   -1.708108    2.853272
H        2.142955   -0.872278    2.885159
H        2.550988   -2.447972    3.604974
H        3.840984   -1.320041    3.144699
C        3.841462   -3.541576    1.444449
H        3.917452   -3.991806    0.446505
H        3.487277   -4.313560    2.138387
H        4.857955   -3.268192    1.756077
C        3.295669   -1.295839    0.426249
C        2.369303   -0.777265   -0.496398
C        2.737275    0.232674   -1.413705
C        2.529118    2.771512    1.108803
C        4.063558    0.668603   -1.420684
H        4.370053    1.437369   -2.129635
C        4.995134    0.155319   -0.524720
H        6.022952    0.514257   -0.539932
C        4.605745   -0.809211    0.395057
H        5.333131   -1.199170    1.108034
N        1.002310   -1.200266   -0.492196
H        2.851047    2.519702   -3.181904
89
Int-1b.log
N       -2.144160   -0.406618   -0.439261
N        0.501876   -1.258082   -0.849739
C       -2.449058   -1.522687   -1.107022
C       -1.475599   -2.342612   -1.691351
H       -1.838077   -3.191020   -2.264677
C       -0.087180   -2.235157   -1.550247
C       -3.885707   -1.940709   -1.246114
H       -4.364050   -2.026964   -0.262699
H       -3.975720   -2.898801   -1.765106
H       -4.467451   -1.191679   -1.798674
C        0.755097   -3.300071   -2.195679
H        1.226459   -3.944599   -1.442012
H        1.577235   -2.858014   -2.771253
H        0.157749   -3.932755   -2.857946
C       -3.209199    0.337177    0.168398
C       -3.441348    0.191351    1.549813
C       -4.444322    0.966672    2.139020
H       -4.636233    0.860640    3.207320
C       -5.190805    1.866755    1.392616
H       -5.965877    2.463997    1.869810
C       -4.939369    2.008060    0.032614
H       -5.518914    2.725036   -0.548069
C       -3.952657    1.253955   -0.603741
C       -2.648999   -0.770980    2.414871
H       -1.921176   -1.290792    1.773204
C       -1.865106   -0.022453    3.492122
H       -1.164175    0.695813    3.045043
H       -1.288203   -0.718869    4.113771
H       -2.536403    0.537689    4.156327
C       -3.547299   -1.836878    3.040192
H       -4.100412   -2.402550    2.280350
H       -4.285369   -1.389943    3.719277
H       -2.952972   -2.550415    3.625142
C       -3.653922    1.472221   -2.074608
H       -3.124682    0.585608   -2.451264
C       -4.911218    1.646928   -2.921325
H       -5.624089    0.825887   -2.772958
H       -4.653128    1.682438   -3.986449
H       -5.434959    2.582775   -2.688972
C       -2.713722    2.665573   -2.248014
H       -1.780632    2.526287   -1.683297
H       -3.183924    3.586976   -1.879669
H       -2.455672    2.815595   -3.304154
C        1.915177   -1.362107   -0.625884
C        2.809892   -0.588825   -1.387386
C        4.177252   -0.701836   -1.117232
H        4.881521   -0.103969   -1.697308
C        4.650460   -1.552591   -0.129473
H        5.720188   -1.630610    0.059957
C        3.751536   -2.299310    0.626012
H        4.126554   -2.956390    1.409368
C        2.377308   -2.214837    0.401115
C        2.350664    0.348729   -2.485517
H        1.256334    0.272332   -2.563163
C        2.689558    1.798470   -2.143040
H        2.261230    2.091582   -1.175512
H        2.304397    2.480926   -2.911320
H        3.777070    1.946009   -2.083901
C        2.935590   -0.043691   -3.841502
H        2.677522   -1.073813   -4.117445
H        4.031080    0.031039   -3.840635
H        2.562931    0.619835   -4.631534
C        1.400371   -2.965504    1.287486
H        0.496394   -3.182765    0.699581
C        1.937402   -4.297340    1.799603
H        2.310867   -4.929704    0.984498
H        1.148031   -4.850390    2.322018
H        2.757376   -4.161352    2.516110
C        0.970764   -2.075059    2.454392
H        0.549111   -1.120855    2.100811
H        1.828207   -1.829639    3.095594
H        0.211582   -2.571965    3.073797
C        3.165475    3.664116    1.320896
C        3.698802    2.283865    1.360803
C        5.106422    2.078864    0.880383
H        5.387750    1.021769    0.921644
H        5.236975    2.423638   -0.156419
H        5.828037    2.646132    1.484977
C        4.145470    4.787759    1.501641
H        4.701918    4.695671    2.445148
H        4.899059    4.803625    0.701878
H        3.640684    5.759261    1.501085
Al       -0.329249    0.413020   -0.073471
C        2.970478    1.252348    1.817776
H        1.969471    1.393052    2.221978
C        1.863844    3.908560    1.104267
H        1.149884    3.104664    0.917609
H        3.359035    0.233835    1.799686
H        1.477376    4.926830    1.091270
89
Int-1c.log
N       -1.448424   -0.859520   -0.735553
N        1.374492   -0.873421   -0.790278
C       -1.317137   -1.528981   -1.885287
C       -0.074773   -1.904505   -2.411190
H       -0.096007   -2.478660   -3.332938
C        1.191847   -1.564888   -1.920937
C       -2.539243   -1.891136   -2.681088
H       -3.298997   -2.371202   -2.052793
H       -2.291683   -2.556940   -3.512376
H       -3.014459   -0.991445   -3.094214
C        2.381660   -1.990333   -2.735352
H        3.129883   -2.494910   -2.112261
H        2.890587   -1.121404   -3.173223
H        2.088739   -2.658979   -3.549454
C       -2.768574   -0.452958   -0.346546
C       -3.471314   -1.196070    0.622409
C       -4.750392   -0.767705    0.990664
H       -5.304984   -1.340978    1.734288
C       -5.322399    0.366122    0.430649
H       -6.319986    0.682709    0.730163
C       -4.604790    1.103924   -0.502862
H       -5.040938    2.010777   -0.922260
C       -3.325226    0.716653   -0.904887
C       -2.898132   -2.437974    1.275172
H       -1.888106   -2.600714    0.872773
C       -2.766780   -2.248538    2.785493
H       -2.149474   -1.372048    3.021262
H       -2.301127   -3.126822    3.249941
H       -3.748237   -2.105680    3.257104
C       -3.730502   -3.677516    0.950968
H       -3.802969   -3.849666   -0.130121
H       -4.753878   -3.582355    1.337687
H       -3.289352   -4.573399    1.405027
C       -2.547792    1.599998   -1.861750
H       -1.657277    1.050317   -2.200395
C       -3.353025    1.987198   -3.099489
H       -3.739609    1.109096   -3.632283
H       -2.731879    2.558663   -3.799761
H       -4.213479    2.618470   -2.843237
C       -2.062282    2.844184   -1.117793
H       -1.450716    2.575874   -0.244895
H       -2.914486    3.433063   -0.750607
H       -1.464197    3.491918   -1.771624
C        2.716046   -0.482944   -0.462010
C        3.258252    0.670174   -1.070908
C        4.559981    1.047085   -0.740556
H        4.993177    1.932980   -1.202620
C        5.313879    0.312396    0.168856
H        6.329568    0.620252    0.411500
C        4.759384   -0.805863    0.773395
H        5.345244   -1.375995    1.495250
C        3.457007   -1.223371    0.477356
C        2.424739    1.513980   -2.016808
H        1.702290    0.854104   -2.519830
C        1.619710    2.540460   -1.219993
H        0.980853    2.061219   -0.461972
H        0.977378    3.138998   -1.878922
H        2.289266    3.223854   -0.680145
C        3.243950    2.200651   -3.104196
H        3.882785    1.492422   -3.646689
H        3.892357    2.985894   -2.695224
H        2.581080    2.683951   -3.831503
C        2.905754   -2.451968    1.172672
H        1.885574   -2.626765    0.801521
C        3.732841   -3.697358    0.857326
H        3.785347   -3.891648   -0.221164
H        3.300322   -4.583624    1.337674
H        4.763270   -3.596053    1.222825
C        2.815693   -2.226007    2.681178
H        2.183914   -1.358717    2.912639
H        3.807896   -2.045780    3.116559
H        2.386683   -3.102345    3.183208
C       -0.490910    3.295006    2.225641
C        0.960863    3.266059    2.273373
Al       -0.006407   -0.340525    0.596543
C        1.732070    2.258194    2.722444
H        1.250856    1.366878    3.132357
C       -1.330172    2.351278    2.693431
H       -0.912715    1.483437    3.209191
C       -2.809207    2.374132    2.550431
H       -3.316565    2.369541    3.526583
H       -3.153038    3.256475    1.995667
H       -3.170155    1.482282    2.015133
C        3.217929    2.246757    2.693620
H        3.600193    1.367262    2.155093
H        3.622389    3.140870    2.201680
H        3.648030    2.196107    3.705291
H       -0.934291    4.157765    1.718637
H        1.468016    4.141553    1.856658
20
1,5-COD.log
C       -1.186996    1.236055   -0.500822
C       -1.917878    0.023931   -0.012723
C        1.095116    1.075818    0.666413
C        0.045589    1.677762   -0.225427
H       -2.443895   -0.418357   -0.873917
H        1.790962    1.868995    0.971364
C       -1.095117   -1.075788    0.666466
C        1.917879   -0.023928   -0.012730
C        1.186996   -1.236078   -0.500763
C       -0.045588   -1.677773   -0.225344
H       -1.790967   -1.868951    0.971447
H        2.443887    0.418321   -0.873949
H        0.354069    2.590829   -0.739628
H       -1.772701    1.846821   -1.192273
H       -0.354064   -2.590870   -0.739495
H        1.772701   -1.846881   -1.192183
H       -0.664876   -0.700174    1.600226
H        2.725241   -0.340399    0.668901
H        0.664872    0.700241    1.600186
H       -2.725234    0.340436    0.668901
16
s-cis-2,3-dimethylbutadiene.log
C        0.752357    0.016442   -0.267477
H        0.027865   -0.549335    0.334224
H        1.738994   -0.412252   -0.043603
H        0.743522    1.051312    0.088846
C        0.434082   -0.060967   -1.732494
C        0.096953    1.033838   -2.428570
H        0.082943    2.019291   -1.966268
C        0.482638   -1.398970   -2.365723
C        0.911978   -1.565126   -3.624629
H        1.274297   -0.728830   -4.218822
H        0.927045   -2.546688   -4.095092
H       -0.188561    0.977898   -3.476932
C        0.056825   -2.569840   -1.528290
H       -0.959629   -2.437230   -1.132579
H        0.077885   -3.500867   -2.103391
H        0.711295   -2.702094   -0.655801
16
s-trans-2,3-dimethylbutadiene.log
C        1.781582    0.576810   -1.479252
H        2.331932   -0.022228   -0.741884
H        2.421114    0.640420   -2.369401
H        1.668784    1.587086   -1.074154
C        0.447821   -0.031246   -1.799691
C       -0.682059    0.662719   -1.580355
H       -0.652972    1.670022   -1.170085
C        0.418830   -1.394257   -2.354382
C        1.548715   -2.088197   -2.573737
H        2.535555   -1.687274   -2.356323
H        1.519677   -3.095411   -2.984228
H       -1.668914    0.261757   -1.797624
C       -0.914923   -2.002111   -2.675226
H       -1.465178   -1.402797   -3.412433
H       -0.802100   -3.012259   -3.080630
H       -1.554503   -2.065986   -1.785130
93
Int3.log
H       -1.648004    2.957907    1.465475
C       -1.931164    3.469324    0.538415
H       -2.922457    3.918290    0.686711
H       -1.214918    4.287136    0.381377
C       -1.935418    2.522210   -0.662521
H       -0.947732    2.035392   -0.683979
C       -2.078158    3.317484   -1.955812
H       -2.126008    2.666742   -2.838105
H       -1.221720    3.990077   -2.082891
C        1.240726    0.357692    2.272079
C        2.414858    0.544254    3.192574
H        2.626714   -0.398075    3.715038
H        2.195733    1.292633    3.960884
H        3.325021    0.840304    2.663259
H        2.184094    2.882311    2.107778
H        1.465606    4.295678    1.322727
H        3.190912    3.939922    1.106062
C        1.869533    2.654042   -0.049554
C        1.751520    3.579365   -1.257384
H        1.580057    3.032519   -2.193474
H        2.652966    4.190478   -1.394256
C        4.054559    1.766749   -0.949421
H        4.213955    2.739286   -1.413299
C        5.022504    0.778807   -1.080642
H        5.929755    0.972449   -1.650558
C        4.833756   -0.449179   -0.462881
H        5.607979   -1.212616   -0.539994
C        3.676319   -0.734125    0.269504
H        5.600638   -1.992293    1.862838
C        4.560165   -2.043112    2.211405
H        4.456277   -2.963254    2.800554
C        2.680547    0.261977    0.356435
C        2.878767    1.533647   -0.233128
H        0.887256    2.189490    0.122979
H        2.571661   -2.179427    1.376358
C        3.602399   -2.053817    1.013852
C        3.958075   -3.260339    0.145907
H        3.386743   -3.290215   -0.784826
H        3.766512   -4.191653    0.693092
H        5.024581   -3.258756   -0.115565
C       -0.674197   -2.504100   -0.965401
C       -1.565998   -2.578539   -2.193469
H       -1.457991   -3.531766   -2.748418
H       -2.270429   -1.156993   -3.682850
H       -0.897736   -3.332412   -0.280394
C       -0.828759   -0.181501   -2.468583
H       -1.575865    0.544389   -2.157312
Al        0.011793   -0.819975   -0.144215
N        1.407987    0.033287    0.981870
H        4.403768   -1.191864    2.879960
H        0.916304    4.277543   -1.116629
C        2.194794    3.485229    1.194044
C       -0.025454    0.520214    2.836724
H       -0.057419    0.757435    3.897222
C       -1.255819    0.515169    2.168610
C       -2.441853    0.910028    3.007312
H       -2.769648    0.060726    3.620417
H       -3.297808    1.242046    2.414037
H       -2.165271    1.711255    3.700413
H       -2.522154   -1.837259    1.869321
C       -3.525131   -1.886189    1.420926
C       -3.675723   -3.249617    0.749580
H       -2.919051   -3.416505   -0.019264
H       -3.588083   -4.051204    1.493830
H       -4.663830   -3.349834    0.280725
C       -4.573135   -1.784953    2.536769
H       -4.608188   -0.795058    3.003213
H       -4.379117   -2.527796    3.320688
H       -5.576318   -1.987327    2.138585
C       -3.674278   -0.723783    0.456162
C       -2.699582    0.280703    0.283604
C       -2.969245    1.418647   -0.511531
C       -1.334460   -1.408423   -3.165170
C       -4.199472    1.504779   -1.165793
H       -4.414924    2.369585   -1.790387
C       -5.149516    0.497677   -1.043539
H       -6.099288    0.574215   -1.570061
C       -4.885315   -0.595539   -0.232924
H       -5.641319   -1.372329   -0.113883
N       -1.393209    0.172892    0.877290
H       -2.978969    3.944791   -1.954133
C        0.870796   -2.365836   -1.089614
C        1.529169   -2.185203   -2.452313
C        1.632333   -0.704185   -2.840601
C        0.493705    0.127568   -2.304397
H        1.350172   -3.154292   -0.500304
H        1.011815   -2.765399   -3.235615
H        2.549992   -2.596035   -2.437938
H        1.696645   -0.572826   -3.936575
H        2.566610   -0.294443   -2.434076
H        0.732149    1.135803   -1.946458
H       -0.619918   -1.690109   -3.948096
H       -2.617594   -2.544998   -1.868879
93
3.log
H        2.367515    1.080477   -3.138270
C        2.803195    2.022374   -2.787112
H        3.863214    2.034799   -3.075879
H        2.301176    2.834311   -3.328279
C        2.643731    2.209451   -1.276395
H        1.575484    2.085674   -1.045023
C        3.025412    3.634231   -0.891315
H        2.982446    3.793378    0.192712
H        2.336102    4.345775   -1.360823
C       -1.076050   -1.177443   -2.079832
C       -2.215881   -1.740223   -2.880695
H       -2.563616   -2.679404   -2.430857
H       -1.901607   -1.961731   -3.904293
H       -3.080084   -1.069242   -2.908357
H       -2.030341    0.908619   -3.353632
H       -2.069082    2.662194   -3.553208
H       -3.588228    1.755383   -3.440809
C       -2.559143    2.020452   -1.536953
C       -3.070808    3.416763   -1.200036
H       -3.138782    3.579256   -0.117381
H       -4.061124    3.608015   -1.634423
C       -4.629431    1.095719   -0.397227
H       -5.122240    2.048261   -0.582726
C       -5.317902    0.089592    0.271504
H       -6.342055    0.256573    0.600793
C       -4.697021   -1.126187    0.517044
H       -5.239600   -1.912846    1.041819
C       -3.383122   -1.367719    0.103744
H       -4.575714   -3.938830    0.403555
C       -3.633124   -3.862798   -0.153682
H       -3.117697   -4.825271   -0.049484
C       -2.695327   -0.330145   -0.554508
C       -3.310764    0.913379   -0.817029
H       -1.510630    1.971749   -1.204983
H       -1.787429   -2.772340   -0.119601
C       -2.763670   -2.724794    0.384553
C       -2.519643   -2.930614    1.879056
H       -1.841731   -2.174557    2.286943
H       -2.080736   -3.918668    2.067311
H       -3.462611   -2.873727    2.439496
C       -0.017172   -0.220799    2.246675
C        1.221368    0.603908    2.656318
H        1.305224    0.702191    3.749817
H        2.094338    2.244292    1.491056
H       -0.000690   -1.214125    2.712282
C       -0.029665    2.057060    0.996225
H       -0.012365    2.980426    0.399493
Al        0.042124    0.167629    0.271976
N       -1.323919   -0.508323   -0.948499
H       -3.894755   -3.729890   -1.210596
H       -2.390900    4.173067   -1.609429
C       -2.561902    1.818520   -3.053806
C        0.212546   -1.425591   -2.568287
H        0.268455   -1.972009   -3.504949
C        1.438706   -1.090268   -1.980484
C        2.674054   -1.560171   -2.695319
H        2.459368   -1.769407   -3.746953
H        3.041486   -2.490491   -2.242484
H        3.493715   -0.837642   -2.633808
H        2.119438   -2.666078   -0.028888
C        3.037553   -2.555567    0.565867
C        2.665850   -2.799038    2.028415
H        1.895680   -2.101450    2.372509
H        2.286781   -3.819549    2.167012
H        3.542366   -2.678030    2.679135
C        4.033975   -3.619539    0.102878
H        4.382041   -3.451149   -0.923728
H        3.582276   -4.617864    0.149368
H        4.923597   -3.637527    0.745449
C        3.578350   -1.152095    0.360487
C        2.866185   -0.147245   -0.323612
C        3.401098    1.147764   -0.497967
C        1.145107    2.011927    1.993022
C        4.659293    1.416901    0.044921
H        5.088890    2.410206   -0.070406
C        5.367492    0.443962    0.740643
H        6.342620    0.678268    1.164166
C        4.829496   -0.826096    0.891292
H        5.387047   -1.586764    1.438121
N        1.547931   -0.417167   -0.830248
H        4.036189    3.895652   -1.232146
C       -1.283938    0.575046    2.608481
C       -1.370144    1.405027    3.916616
C       -1.573979    2.693961    3.099420
C       -1.338182    1.910714    1.785858
H       -2.184348   -0.041894    2.465276
H       -0.449011    1.401423    4.511510
H       -2.193000    1.133011    4.589310
H       -0.878469    3.516660    3.309858
H       -2.590844    3.100476    3.169067
H       -2.199849    1.980736    1.110180
H        1.031834    2.784954    2.771014
H        2.145299    0.091395    2.347144
97
2h.log
H        1.973477   -3.025284   -2.343012
C        2.199189   -2.292588   -3.126590
H        3.225940   -2.475569   -3.471332
H        1.523135   -2.493158   -3.967535
C        2.039284   -0.851828   -2.634966
H        1.023023   -0.763283   -2.222302
C        2.129981    0.111922   -3.812873
H        2.132181    1.158262   -3.485928
H        1.272718   -0.031050   -4.483372
C       -1.290029   -2.593409    0.234503
C       -2.499900   -3.483566    0.206283
H       -3.070886   -3.409108    1.139211
H       -2.210025   -4.528593    0.071034
H       -3.187771   -3.198478   -0.597524
H       -1.567308   -2.516959   -2.226735
H       -1.551875   -1.919206   -3.886324
H       -3.081522   -2.422944   -3.151743
C       -2.361481   -0.475305   -2.485950
C       -2.873883    0.341246   -3.667646
H       -3.148205    1.360308   -3.376349
H       -3.753876   -0.126949   -4.129281
C       -4.570168    0.073214   -1.364949
H       -4.951819    0.380940   -2.335906
C       -5.398613    0.159505   -0.252934
H       -6.416234    0.531176   -0.359975
C       -4.924241   -0.223736    0.991865
H       -5.576155   -0.151277    1.862210
C       -3.623621   -0.707941    1.155204
H       -5.105752   -1.511153    3.485326
C       -4.195022   -2.060168    3.215001
H       -3.783396   -2.475393    4.142801
C       -2.792749   -0.768702    0.019335
C       -3.254791   -0.382905   -1.257948
H       -1.379009   -0.062568   -2.205820
H       -2.235154   -1.712947    2.435561
C       -3.171792   -1.147224    2.537709
C       -2.876094    0.050282    3.437499
H       -2.069550    0.665667    3.028821
H       -2.581709   -0.281222    4.441505
H       -3.762326    0.691004    3.539786
C       -1.050196    2.279330   -0.593714
C       -1.211986    2.260953    0.812521
C       -0.057727    1.603956    1.520972
C        1.201630    2.286429    1.064350
H       -0.164822    1.564542    2.609795
C        0.215336    1.615784   -1.049031
H        0.323281    1.576075   -2.138345
Al        0.025169    0.004647    0.217964
N       -1.442197   -1.261773    0.144326
H       -4.502065   -2.897446    2.575686
H       -2.100407    0.405601   -4.442573
C       -2.127488   -1.916181   -2.951152
C       -0.049996   -3.235385    0.324118
H       -0.078851   -4.317431    0.407302
C        1.222173   -2.660423    0.228912
C        2.395264   -3.598301    0.244808
H        2.095422   -4.605912   -0.056046
H        2.808527   -3.666721    1.260015
H        3.208982   -3.258740   -0.403292
H        2.508716   -1.710913    2.292643
C        3.433733   -1.118130    2.277904
C        3.228291    0.043239    3.245360
H        2.325640    0.610200    2.999258
H        3.134625   -0.326571    4.274512
H        4.072094    0.745145    3.212758
C        4.571115   -2.018082    2.764211
H        4.780375   -2.836609    2.064050
H        4.327359   -2.455861    3.740107
H        5.502955   -1.451798    2.887688
C        3.677359   -0.662194    0.850136
C        2.735278   -0.851327   -0.175962
C        3.025793   -0.541905   -1.521758
C        1.360854    2.273131   -0.340343
C        4.277264    0.003345   -1.810356
H        4.525770    0.254768   -2.840546
C        5.203017    0.249932   -0.803269
H        6.164181    0.700256   -1.045475
C        4.904324   -0.085421    0.509456
H        5.640704    0.094081    1.292985
N        1.416145   -1.341421    0.126004
H        3.035814   -0.053843   -4.410829
C       -2.355013    2.825944    1.378435
C       -3.337860    3.384665    0.561828
C       -3.170322    3.412858   -0.821731
H       -4.233458    3.812497    1.010739
C       -2.020338    2.874360   -1.397046
H       -3.933948    3.864457   -1.454573
H       -1.867042    2.922713   -2.475864
H       -2.476234    2.836610    2.461906
C        2.159594    2.911091    1.860999
C        3.294784    3.475084    1.279591
C        3.464829    3.435884   -0.103108
H        4.045291    3.952532    1.908675
C        2.494471    2.847064   -0.912560
H        4.353656    3.873925   -0.556081
H        2.619971    2.835548   -1.996764
H        2.022436    2.948806    2.942710
97
2g.log
H       -0.158495    4.085572   -0.580913
C       -0.586456    3.894614   -1.571919
H       -1.485397    4.517400   -1.674035
H        0.143780    4.235916   -2.316850
C       -0.923208    2.416294   -1.779246
H       -0.001487    1.846400   -1.582159
C       -1.300256    2.164331   -3.233720
H       -1.622082    1.128907   -3.395855
H       -0.439280    2.359017   -3.885912
C        2.741185    1.540203    1.095825
C        4.192259    1.872294    1.298312
H        4.646190    1.203928    2.040443
H        4.312294    2.898948    1.653403
H        4.770223    1.744983    0.376481
H        3.332880    2.566938   -1.237764
H        2.884143    2.836843   -2.924827
H        4.505759    2.237020   -2.530389
C        2.928973    0.736562   -2.377923
C        2.849735    0.331767   -3.845066
H        2.530097   -0.710309   -3.965541
H        3.813028    0.449825   -4.358516
C        4.710879   -1.044752   -2.088949
H        4.917994   -0.970179   -3.154951
C        5.421461   -1.958557   -1.317893
H        6.178967   -2.589167   -1.779942
C        5.162961   -2.061708    0.040823
H        5.722726   -2.777995    0.642535
C        4.196944   -1.262941    0.660790
H        5.924303   -2.174113    2.749260
C        5.276632   -1.308908    2.939697
H        5.078837   -1.285582    4.018124
C        3.472376   -0.363223   -0.141235
C        3.722247   -0.238251   -1.524664
H        1.898014    0.739933   -1.995640
H        3.310281   -0.594460    2.486499
C        3.967812   -1.410246    2.154573
C        3.264599   -2.723853    2.493806
H        2.269257   -2.777437    2.042747
H        3.151396   -2.833281    3.579698
H        3.843553   -3.583691    2.130689
H        1.684362   -2.320577   -2.304084
C        0.993278   -2.058309   -1.503320
C        1.003787   -2.650191   -0.286753
H        1.697207   -3.444157   -0.012459
C        0.000486   -2.089741    0.682365
C       -1.357234   -2.080980    0.050427
H        0.026827   -2.533134    1.681909
C       -0.016548   -0.960008   -1.648055
H        0.001285   -0.441334   -2.611111
Al        0.589161   -0.183897    0.162893
N        2.408231    0.422571    0.426928
H        5.853136   -0.412302    2.680001
H        2.127110    0.967054   -4.371537
C        3.444481    2.171657   -2.254434
C        1.813014    2.444829    1.621323
H        2.224985    3.292036    2.161399
C        0.420336    2.433512    1.459821
C       -0.348202    3.583750    2.043078
H       -0.671860    3.337733    3.063573
H       -1.252153    3.810950    1.469579
H        0.273154    4.481805    2.105660
H       -1.162519    1.115745    3.065984
C       -2.233371    0.912558    2.925464
C       -2.460505   -0.550250    3.294879
H       -1.795301   -1.209407    2.728793
H       -2.276236   -0.710321    4.364989
H       -3.491560   -0.861386    3.078751
C       -3.010379    1.827265    3.873949
H       -2.901651    2.886090    3.607759
H       -2.666527    1.696695    4.907634
H       -4.083342    1.597668    3.857053
C       -2.586641    1.214372    1.480681
C       -1.620133    1.565170    0.521910
C       -1.976633    1.953051   -0.787653
C       -3.330308    1.944392   -1.125509
H       -3.632436    2.224141   -2.133962
C       -4.297592    1.548590   -0.208448
H       -5.344193    1.506275   -0.503930
C       -3.926267    1.195654    1.080663
H       -4.690558    0.892747    1.796799
N       -0.217263    1.451492    0.821736
H       -2.110672    2.824825   -3.568903
H       -2.561480   -0.819752   -2.902826
C       -2.549642   -1.297278   -1.920226
C       -1.365520   -1.448310   -1.235820
C       -2.533233   -2.551113    0.589655
C       -3.771070   -2.349279   -0.069603
C       -3.779119   -1.709763   -1.352028
C       -5.020289   -1.484747   -1.991436
C       -6.206641   -1.855371   -1.397841
C       -6.199629   -2.480178   -0.133280
C       -5.006005   -2.724803    0.509412
H       -2.533383   -3.050959    1.560186
H       -4.995285   -3.209027    1.487379
H       -7.140223   -2.772140    0.331528
H       -7.152863   -1.667905   -1.903610
H       -5.020058   -0.993202   -2.965988
85
2i.log
H       -1.980740    2.079546    2.529280
C       -2.246524    2.900832    1.852933
H       -3.275081    3.209432    2.084442
H       -1.583797    3.744102    2.086478
C       -2.111020    2.500238    0.382821
H       -1.088694    2.116566    0.249659
C       -2.242264    3.723872   -0.515845
H       -2.212024    3.453063   -1.577993
H       -1.418926    4.422747   -0.321707
C        1.260036   -0.459915    2.070279
C        2.462012   -0.540222    2.966833
H        2.995800   -1.486566    2.811697
H        2.172979   -0.486573    4.019679
H        3.181792    0.257524    2.753015
H        1.833573    2.096798    2.434557
H        1.503085    3.764597    1.954317
H        3.179886    3.200689    2.082999
C        2.130717    2.503630    0.301302
C        2.332990    3.724520   -0.587789
H        2.357959    3.453862   -1.650143
H        3.263582    4.258049   -0.353077
C        4.348975    1.626628   -0.559046
H        4.636679    2.652991   -0.779860
C        5.229698    0.592090   -0.855721
H        6.197873    0.811595   -1.302491
C        4.870915   -0.719074   -0.579969
H        5.563183   -1.528073   -0.814464
C        3.634123   -1.029463   -0.006933
H        5.316142   -3.266982    0.530963
C        4.385912   -3.163573    1.104178
H        4.073803   -4.173136    1.398078
C        2.749331    0.028887    0.265563
C        3.094914    1.370676   -0.004003
H        1.115855    2.131736    0.099290
H        2.361193   -2.513681    0.852615
C        3.296234   -2.481653    0.275640
C        3.058351   -3.264129   -1.015036
H        2.219961   -2.852094   -1.584873
H        2.840114   -4.317030   -0.795889
H        3.947107   -3.234699   -1.659829
H        2.014587    1.238240   -3.077875
C        1.208410    0.598847   -2.717333
C        1.220839   -0.748200   -2.806745
H        2.032024   -1.317655   -3.259930
C       -0.001378   -1.412017   -2.227509
C       -1.226903   -0.768208   -2.821930
H       -2.020297   -1.351483   -3.288648
H       -2.049847    1.204833   -3.104278
H        0.007719   -2.504570   -2.262202
C       -0.024600    1.157117   -2.064753
H       -0.033167    2.244245   -1.948279
Al       -0.004085   -0.230067   -0.555552
N        1.425921   -0.237336    0.760691
H        4.630295   -2.603917    2.015755
H        1.511562    4.436531   -0.441065
C        2.166453    2.908053    1.776029
C        0.005751   -0.620293    2.672666
H        0.010293   -0.814299    3.740980
C       -1.254417   -0.478982    2.077311
C       -2.451744   -0.593325    2.976215
H       -2.169455   -0.480628    4.026389
H       -2.920509   -1.579427    2.860304
H       -3.221119    0.146336    2.730908
H       -2.385268   -2.517995    0.828241
C       -3.318423   -2.471428    0.249087
C       -3.090712   -3.259874   -1.039501
H       -2.240630   -2.866100   -1.604965
H       -2.896042   -4.316886   -0.818018
H       -3.974933   -3.212706   -1.689418
C       -4.422292   -3.130921    1.077149
H       -4.655529   -2.564392    1.987343
H       -4.131550   -4.146535    1.372403
H       -5.353703   -3.215203    0.502637
C       -3.632434   -1.013939   -0.031720
C       -2.741753    0.030655    0.270687
C       -3.069821    1.380166    0.019351
C       -1.238639    0.578230   -2.732863
C       -4.309850    1.658066   -0.556279
H       -4.583957    2.691374   -0.762769
C       -5.193449    0.636902   -0.888544
H       -6.150026    0.872905   -1.351600
C       -4.854467   -0.682076   -0.623769
H       -5.551553   -1.479983   -0.881204
N       -1.424638   -0.252858    0.770437
H       -3.175899    4.272362   -0.333703
89
2b.log
N       -1.417957    0.124611   -0.940177
N        1.418561   -0.124490   -0.940093
C       -1.245755    0.178293   -2.264255
C        0.000408    0.000515   -2.882388
H        0.000463    0.000888   -3.968336
C        1.246552   -0.177220   -2.264246
C       -2.421524    0.467137   -3.154549
H       -3.313253   -0.103184   -2.877158
H       -2.185868    0.271497   -4.204158
H       -2.693913    1.527471   -3.062225
C        2.422753   -0.464390   -3.154502
H        2.697618   -1.523999   -3.061257
H        3.313258    0.108168   -2.877713
H        2.186529   -0.270102   -4.204228
C       -2.755519    0.012423   -0.429850
C       -3.333689   -1.276636   -0.369738
C       -4.648913   -1.383286    0.085057
H       -5.118923   -2.364947    0.129347
C       -5.365491   -0.263650    0.494010
H       -6.392121   -0.369736    0.840378
C       -4.758122    0.983141    0.483780
H       -5.309283    1.856368    0.834142
C       -3.443729    1.145667    0.034308
C       -2.561400   -2.521863   -0.776079
H       -1.489566   -2.292407   -0.678689
C       -2.854231   -3.709906    0.137895
H       -2.754392   -3.444471    1.196606
H       -2.154449   -4.527718   -0.071939
H       -3.865856   -4.107343   -0.016683
C       -2.815798   -2.918764   -2.232118
H       -2.441500   -2.173351   -2.942213
H       -3.889739   -3.054333   -2.419956
H       -2.315821   -3.867847   -2.463030
C       -2.806881    2.519142    0.088172
H       -1.762160    2.424874   -0.243885
C       -3.511732    3.509589   -0.837267
H       -3.516304    3.169524   -1.880117
H       -3.023249    4.491296   -0.805315
H       -4.558336    3.652207   -0.536655
C       -2.796838    3.048811    1.522805
H       -2.347854    2.327552    2.215639
H       -3.816482    3.256250    1.873950
H       -2.229284    3.985598    1.589520
C        2.756014   -0.011607   -0.429664
C        3.332866    1.277935   -0.368050
C        4.648061    1.385405    0.086703
H        5.117055    2.367497    0.132054
C        5.365785    0.266015    0.494254
H        6.392352    0.372666    0.840634
C        4.759633   -0.981377    0.482704
H        5.311717   -1.854409    0.832100
C        3.445385   -1.144716    0.033160
C        2.559155    2.522836   -0.772687
H        1.487596    2.292082   -0.675329
C        2.850852    3.710033    0.142716
H        2.751376    3.443125    1.201085
H        2.150185    4.527369   -0.066017
H        3.862035    4.108754   -0.011457
C        2.812760    2.921737   -2.228306
H        2.439097    2.176721   -2.939156
H        3.886498    3.058728   -2.416262
H        2.311665    3.870528   -2.458021
C        2.809714   -2.518772    0.085888
H        1.765134   -2.425261   -0.246844
C        3.516014   -3.508264   -0.839458
H        3.521063   -3.167793   -1.882175
H        3.028277   -4.490361   -0.808237
H        4.562516   -3.650195   -0.538164
C        2.799176   -3.049022    1.520322
H        2.348856   -2.328546    2.213110
H        3.818809   -3.255399    1.872119
H        2.232633   -3.986476    1.586253
C       -0.418622   -1.381770    1.735273
C        0.418589    1.377510    1.737374
C       -0.181028   -0.657539    3.044819
H        0.119825   -2.342790    1.713711
H       -1.482950   -1.674362    1.684493
C        0.178990    0.651957    3.045797
H        1.483301    1.669027    1.687873
H       -0.118803    2.339128    1.716359
C        0.392979    1.479845    4.277124
H        1.417165    1.881649    4.300752
H       -0.269268    2.359326    4.268778
H        0.222989    0.950218    5.220280
C       -0.396704   -1.486827    4.274898
H        0.266053   -2.365932    4.266795
H       -0.228655   -0.958104    5.218908
H       -1.420706   -1.889225    4.296312
Al        0.000169   -0.001183    0.381729
89
syn-2c.log
N       -1.481251   -0.013161    0.685624
N        1.376795    0.221161    0.757692
C       -1.340431    0.040091    2.007439
C       -0.119319    0.354848    2.639665
H       -0.164171    0.453734    3.721032
C        1.159092    0.359830    2.075014
C       -2.482540   -0.274358    2.931856
H       -3.351944   -0.681609    2.409884
H       -2.795409    0.630973    3.466300
H       -2.161485   -0.993432    3.693665
C        2.332955    0.498538    3.000120
H        2.857215    1.442273    2.799845
H        3.068825   -0.298938    2.846433
H        2.021373    0.493370    4.047890
C       -2.740048   -0.339997    0.077058
C       -3.798290    0.593979    0.046707
C       -4.974512    0.234188   -0.619985
H       -5.800591    0.945249   -0.645432
C       -5.108242   -0.993630   -1.248423
H       -6.032369   -1.247729   -1.764465
C       -4.052340   -1.897328   -1.220804
H       -4.157936   -2.858505   -1.719767
C       -2.858632   -1.593947   -0.566253
C       -3.743389    1.958592    0.710406
H       -2.737382    2.101900    1.131689
C       -4.003184    3.092441   -0.284400
H       -3.335504    3.052482   -1.150754
H       -3.866422    4.066411    0.201690
H       -5.034583    3.055751   -0.658848
C       -4.771173    2.066126    1.841259
H       -4.688619    1.255719    2.572450
H       -5.791111    2.032106    1.435916
H       -4.664366    3.019166    2.374120
C       -1.726717   -2.600565   -0.508009
H       -0.787742   -2.037869   -0.615518
C       -1.678807   -3.302920    0.849967
H       -1.526052   -2.595589    1.674305
H       -0.854715   -4.028810    0.881069
H       -2.612445   -3.848654    1.041457
C       -1.754026   -3.624762   -1.635114
H       -1.825284   -3.145720   -2.619179
H       -2.593986   -4.325047   -1.536384
H       -0.834823   -4.223264   -1.620934
C        2.695386   -0.134398    0.308684
C        3.003262   -1.509304    0.185026
C        4.276502   -1.864286   -0.262330
H        4.531865   -2.917555   -0.364971
C        5.218782   -0.898450   -0.597924
H        6.203884   -1.196790   -0.952546
C        4.893509    0.444409   -0.487751
H        5.627975    1.202790   -0.760205
C        3.636693    0.853735   -0.030179
C        1.982156   -2.580338    0.524143
H        0.991695   -2.171192    0.269930
C        2.174141   -3.867421   -0.272793
H        2.293433   -3.677385   -1.345661
H        1.306934   -4.526634   -0.137314
H        3.053095   -4.430180    0.068451
C        1.963585   -2.912015    2.019197
H        1.619694   -2.072231    2.632188
H        2.965623   -3.200052    2.365643
H        1.288621   -3.754956    2.216523
C        3.341056    2.335827    0.067143
H        2.338938    2.455338    0.505394
C        4.341734    3.060075    0.968006
H        4.414801    2.606576    1.964292
H        4.055351    4.111371    1.094520
H        5.349468    3.047106    0.532415
C        3.330630    2.976518   -1.320635
H        2.585779    2.511442   -1.977935
H        4.314122    2.878605   -1.800021
H        3.100724    4.047936   -1.255308
C       -0.452382    2.401851   -1.181526
C        0.079971   -0.204755   -2.354984
C        0.064934    2.277706   -2.587735
H       -1.555296    2.322666   -1.239930
C        0.302381    1.068470   -3.132326
H       -0.942925   -0.568534   -2.581495
Al       -0.037118    0.569606   -0.510779
C       -0.140953    3.721180   -0.493605
H       -0.538038    4.591515   -1.042516
H       -0.568139    3.761295    0.518942
H        0.939496    3.887700   -0.387341
C        1.054936   -1.306435   -2.752701
H        1.016736   -1.527482   -3.832098
H        2.096039   -1.038240   -2.520980
H        0.841802   -2.249048   -2.228926
H        0.667681    0.991790   -4.163179
H        0.243579    3.188347   -3.172701
93
Int-2.log
H        0.938269    2.736742   -1.603720
C        1.396973    3.347081   -0.817122
H        2.240343    3.895762   -1.258716
H        0.650369    4.088550   -0.501876
C        1.859586    2.517121    0.382331
H        0.987089    1.933493    0.738058
C        2.259237    3.448185    1.521246
H        2.643764    2.900175    2.390423
H        1.391182    4.031103    1.851993
C       -1.500248    0.202360   -2.279321
C       -2.709363    0.595977   -3.078445
H       -3.601128    0.026938   -2.802070
H       -2.522908    0.483575   -4.150285
H       -2.951202    1.651614   -2.893921
H       -2.962844    3.513690   -1.715166
H       -1.888029    4.554684   -0.764802
H       -3.526977    4.215686   -0.193858
C       -2.128053    2.562678    0.073762
C       -1.687264    2.967495    1.480242
H       -1.260691    2.108770    2.014348
H       -2.531223    3.353375    2.067771
C       -4.384209    1.672189    0.733545
H       -4.603215    2.665148    1.127966
C       -5.334490    0.664407    0.840569
H       -6.298078    0.867534    1.304687
C       -5.042050   -0.607761    0.367390
H       -5.780623   -1.402790    0.469251
C       -3.810458   -0.897766   -0.227069
H       -5.342995   -2.555296   -1.844399
C       -4.258105   -2.668425   -1.974505
H       -4.065420   -3.710811   -2.257752
C       -2.879871    0.148188   -0.364951
C       -3.146207    1.438838    0.132256
H       -1.234594    2.196741   -0.453995
H       -2.436121   -2.377428   -0.890739
C       -3.514090   -2.312788   -0.686665
C       -3.848459   -3.334803    0.400194
H       -3.405868   -3.063259    1.365693
H       -3.473794   -4.327355    0.121945
H       -4.932909   -3.426941    0.545567
C       -0.453677   -2.033697    1.365476
C        0.355994   -3.052299    2.145762
H       -0.292833   -3.598852    2.854690
H        2.272489   -3.370973    3.083937
H       -1.362790   -2.547405    1.028404
C        2.298821   -1.352439    2.433264
H        3.177990   -1.544418    1.813923
Al       -0.101841   -0.516812    0.204172
N       -1.607315   -0.091921   -0.988559
H       -3.957158   -2.037907   -2.819049
H       -0.927021    3.760168    1.434685
C       -2.655527    3.773381   -0.694389
C       -0.261149    0.270409   -2.938547
H       -0.299780    0.475277   -4.003830
C        1.004772    0.319031   -2.352367
C        2.133991    0.728430   -3.260321
H        1.759174    0.962394   -4.259602
H        2.897519   -0.052016   -3.354947
H        2.651561    1.611844   -2.866401
H        2.341676   -1.823154   -2.199189
C        3.228544   -1.990688   -1.572264
C        2.828923   -3.041577   -0.538136
H        1.959253   -2.708682    0.042080
H        2.566062   -3.987814   -1.028444
H        3.652060   -3.241695    0.162272
C        4.334107   -2.518250   -2.481706
H        4.682698   -1.759099   -3.193872
H        3.973932   -3.380246   -3.055229
H        5.206835   -2.859160   -1.910385
C        3.587483   -0.675316   -0.902222
C        2.615010    0.306779   -0.628856
C        2.941595    1.513345    0.020295
C        1.559936   -2.541856    2.966426
C        4.277064    1.732010    0.367139
H        4.556281    2.654694    0.872112
C        5.252330    0.777936    0.102875
H        6.286678    0.963969    0.386846
C        4.905093   -0.416191   -0.515880
H        5.674633   -1.161706   -0.710413
N        1.254745    0.096525   -1.045389
H        3.029374    4.166548    1.210221
C       -0.876437   -0.632982    2.008457
C       -0.444746   -0.253791    3.414045
C        0.892002    0.484913    3.517551
C        2.028497   -0.068286    2.714500
H       -1.970444   -0.547831    1.950441
H       -0.447302   -1.134331    4.076730
H       -1.206977    0.413595    3.845785
H        1.191924    0.578785    4.576498
H        0.728095    1.521535    3.177730
H        2.732554    0.670209    2.330762
H        1.223687   -2.305507    3.983273
H        0.706015   -3.822632    1.440634
16
s-cis-(E,E)-2,4-hexadiene.log
C       -0.816776   -0.440091    0.149209
C        0.507396   -0.547580   -0.043316
H       -1.379029   -1.335294    0.429964
H        1.063928    0.366840   -0.269571
C        1.292910   -1.770224    0.042634
C        0.840110   -3.019306   -0.149259
H        2.355953   -1.644045    0.268701
H       -0.207896   -3.158508   -0.429729
C       -1.594997    0.820707    0.020757
H       -2.371842    0.740981   -0.753044
H       -2.120616    1.072858    0.952523
H       -0.950367    1.667611   -0.241805
C        1.663098   -4.251311   -0.020530
H        1.267175   -4.924740    0.753005
H        1.674224   -4.834118   -0.952342
H        2.701269   -4.017248    0.242414
16
s-trans-(E,E)-2,4-hexadiene.log
C       -0.706404   -0.097783    0.574676
C       -0.124638   -1.003934   -0.229201
H       -0.618395   -0.234049    1.656547
H       -0.207374   -0.875856   -1.313475
C        0.615216   -2.155246    0.229160
C        1.196977   -3.061392   -0.574726
H        0.697961   -2.283338    1.313432
H        1.108973   -2.925118   -1.656596
C       -1.470292    1.091034    0.112843
H       -2.505623    1.078411    0.482035
H       -1.028610    2.027458    0.482151
H       -1.506480    1.147432   -0.981259
C        1.960853   -4.250218   -0.112896
H        1.519104   -5.186642   -0.482124
H        2.996156   -4.237660   -0.482167
H        1.997118   -4.306568    0.981206
89
TS-1b.log
N        1.561076    0.559047   -0.832162
N       -1.253651    0.559121   -1.007076
C        1.489228    0.898881   -2.121794
C        0.274211    1.103087   -2.787605
H        0.338787    1.408801   -3.827714
C       -1.014719    0.913448   -2.273503
C        2.752407    1.071444   -2.916037
H        3.470407    1.707346   -2.384328
H        2.550745    1.506736   -3.898689
H        3.255409    0.107479   -3.068575
C       -2.171460    1.129629   -3.208117
H       -2.876946    1.859858   -2.792194
H       -2.745739    0.205282   -3.352824
H       -1.835815    1.483575   -4.186643
C        2.845072    0.286480   -0.259432
C        3.444069    1.243701    0.584585
C        4.634655    0.905672    1.233927
H        5.104171    1.638442    1.891176
C        5.227683   -0.336306    1.055568
H        6.152690   -0.582237    1.574110
C        4.633935   -1.262235    0.206643
H        5.097963   -2.238952    0.067370
C        3.442853   -0.974631   -0.462695
C        2.865551    2.631036    0.790018
H        1.944866    2.710705    0.193585
C        2.490445    2.875824    2.250433
H        1.754001    2.140374    2.600123
H        2.053835    3.874337    2.378731
H        3.368746    2.809284    2.906161
C        3.829777    3.708917    0.294540
H        4.093313    3.567004   -0.760699
H        4.765194    3.701886    0.869495
H        3.386168    4.706628    0.400379
C        2.804915   -2.044501   -1.329393
H        1.985668   -1.588390   -1.903880
C        3.790597   -2.652004   -2.325212
H        4.278550   -1.887436   -2.943035
H        3.278682   -3.352176   -2.996442
H        4.584538   -3.214239   -1.817281
C        2.188148   -3.129857   -0.449529
H        1.425257   -2.709114    0.216014
H        2.952836   -3.603178    0.182220
H        1.719359   -3.916628   -1.054995
C       -2.609661    0.327344   -0.604263
C       -3.162790   -0.955152   -0.803257
C       -4.430353   -1.219236   -0.284662
H       -4.870488   -2.206337   -0.420250
C       -5.140830   -0.241689    0.405023
H       -6.125570   -0.467723    0.810731
C       -4.598355    1.026299    0.555727
H       -5.168457    1.799314    1.072673
C       -3.331981    1.340891    0.052116
C       -2.377068   -2.020693   -1.544011
H       -1.728828   -1.515073   -2.274299
C       -1.458895   -2.776759   -0.588474
H       -0.835272   -2.094422    0.009261
H       -0.788594   -3.457423   -1.129083
H       -2.049243   -3.375744    0.117556
C       -3.256892   -2.993745   -2.320510
H       -3.956570   -2.471245   -2.984543
H       -3.848134   -3.633539   -1.653084
H       -2.639452   -3.659660   -2.934924
C       -2.818727    2.763460    0.175974
H       -1.826342    2.810752   -0.296196
C       -3.736466    3.735991   -0.567250
H       -3.870860    3.456142   -1.619659
H       -3.329592    4.754380   -0.538546
H       -4.734131    3.767218   -0.109705
C       -2.656901    3.198660    1.630584
H       -1.929676    2.566535    2.152782
H       -3.609779    3.137308    2.173870
H       -2.311162    4.238762    1.686890
C       -0.017189   -1.902146    2.693920
C       -1.322936   -1.365219    2.935663
C       -2.502277   -2.296650    2.979101
H       -3.443880   -1.739450    3.031525
H       -2.560961   -2.960153    2.104373
H       -2.459770   -2.956425    3.858264
C        0.140885   -3.386344    2.524248
H       -0.208186   -3.919975    3.420209
H       -0.437760   -3.803210    1.685068
H        1.189737   -3.662396    2.371749
Al        0.063896    0.499186    0.534641
C       -1.538201   -0.008151    2.989747
H       -0.746759    0.696251    3.220493
C        1.057999   -1.056543    2.436479
H        1.122766   -0.088436    2.924369
H       -2.551710    0.384997    3.065906
H        2.032991   -1.485863    2.195520
97
TS-1h.log
H        0.960883   -3.804629   -0.679900
C        1.214151   -3.610283   -1.728740
H        2.094745   -4.214104   -1.987107
H        0.373741   -3.968472   -2.338055
C        1.469977   -2.126158   -1.995070
H        0.599631   -1.581141   -1.595779
C        1.524924   -1.868224   -3.497255
H        1.785309   -0.827835   -3.731367
H        0.550753   -2.082373   -3.954175
C       -1.374417   -2.052784    1.756585
C       -2.618020   -2.644103    2.358902
H       -3.078460   -1.928850    3.052941
H       -2.395907   -3.562165    2.909410
H       -3.377067   -2.862067    1.599372
H       -1.921144   -3.576848   -0.089609
H       -2.002706   -4.122700   -1.763860
H       -3.499708   -3.824520   -0.868649
C       -2.487542   -2.016190   -1.538040
C       -2.938167   -2.021310   -2.995555
H       -3.060340   -1.009430   -3.396998
H       -3.893217   -2.548414   -3.121693
C       -4.603653   -0.721036   -1.025626
H       -5.026143   -1.107914   -1.951388
C       -5.357473    0.148157   -0.245246
H       -6.362485    0.429029   -0.556432
C       -4.816893    0.666642    0.920795
H       -5.402388    1.359662    1.525680
C       -3.534427    0.310761    1.351050
H       -4.925159    1.203074    3.672232
C       -3.990564    0.644659    3.812306
H       -3.552093    0.979793    4.760051
C       -2.786976   -0.576662    0.552424
C       -3.308263   -1.087849   -0.657780
H       -1.448406   -1.646416   -1.507577
H       -2.068446    0.388580    2.903958
C       -3.018617    0.886234    2.656682
C       -2.730166    2.380447    2.520229
H       -1.962973    2.565630    1.758456
H       -2.372004    2.795416    3.471146
H       -3.638226    2.928777    2.233046
C       -0.646542    1.824228   -1.728003
C       -1.074800    2.930010   -0.922151
C       -0.124538    3.550153   -0.081321
C        1.263156    3.367506   -0.279543
H       -0.457412    4.363054    0.567583
C        0.682101    1.334888   -1.510212
H        1.018065    0.508063   -2.141459
Al        0.098303    0.269422    0.718382
N       -1.469540   -0.988601    0.949134
H       -4.259969   -0.413565    3.920217
H       -2.201922   -2.549025   -3.614771
C       -2.474951   -3.460922   -1.026615
C       -0.155255   -2.669057    2.079547
H       -0.210365   -3.523587    2.747129
C        1.097966   -2.398706    1.513617
C        2.212966   -3.366694    1.791530
H        1.857512   -4.232725    2.356074
H        3.014096   -2.883886    2.366811
H        2.677551   -3.718394    0.862515
H        2.667083   -0.600985    2.649136
C        3.584150   -0.178334    2.213967
C        3.436834    1.343095    2.239632
H        2.574148    1.681749    1.648069
H        3.304160    1.703996    3.267803
H        4.324852    1.830723    1.815631
C        4.753715   -0.620445    3.090041
H        4.908667   -1.706658    3.055829
H        4.578139   -0.336610    4.134507
H        5.694431   -0.145720    2.783333
C        3.699786   -0.678212    0.787114
C        2.592912   -1.209427    0.097978
C        2.687478   -1.604654   -1.253971
C        1.690631    2.248162   -1.061491
C        3.929275   -1.506118   -1.885377
H        4.027490   -1.815071   -2.925021
C        5.039010   -1.005334   -1.212097
H        5.997963   -0.930783   -1.722314
C        4.915759   -0.583191    0.104831
H        5.781505   -0.165684    0.618726
N        1.323706   -1.325494    0.749182
H        2.260212   -2.512553   -3.996850
C       -2.424230    3.350358   -1.010625
C       -3.296596    2.739035   -1.883627
C       -2.859355    1.678262   -2.701762
H       -4.329932    3.076277   -1.946652
C       -1.559167    1.220662   -2.611606
H       -3.554706    1.218091   -3.402964
H       -1.215454    0.388592   -3.230185
H       -2.756664    4.177569   -0.382739
C        2.243406    4.245782    0.241562
C        3.581083    4.049412   -0.029097
C        3.995717    2.947890   -0.802743
H        4.321688    4.746245    0.360700
C        3.063822    2.052842   -1.292657
H        5.054638    2.793466   -1.007284
H        3.380306    1.185446   -1.873381
H        1.919388    5.095127    0.843218
97
TS-1g.log
H        0.561491    4.381240    0.233811
C        0.259413    4.427360   -0.818801
H       -0.520473    5.195119   -0.913301
H        1.131299    4.764570   -1.393859
C       -0.240760    3.075612   -1.333084
H        0.536963    2.334228   -1.094274
C       -0.392503    3.118131   -2.850366
H       -0.799598    2.181394   -3.252604
H        0.581651    3.294787   -3.323588
C        2.731097    1.156259    1.589929
C        4.186149    1.296692    1.935392
H        4.553892    0.395965    2.443024
H        4.357720    2.154228    2.591013
H        4.801935    1.411277    1.035543
H        3.346125    2.622052   -0.356541
H        3.156314    3.296475   -1.976190
H        4.691045    2.540973   -1.517200
C        3.088250    1.127665   -1.947817
C        3.190176    1.122036   -3.469678
H        2.882983    0.164759   -3.908320
H        4.213884    1.327826   -3.809198
C        4.731728   -0.804749   -1.971984
H        5.036268   -0.498694   -2.970887
C        5.310244   -1.934205   -1.400586
H        6.063593   -2.497227   -1.948795
C        4.917138   -2.342266   -0.135732
H        5.363338   -3.233459    0.306155
C        3.955760   -1.633294    0.593152
H        5.409209   -3.175279    2.506324
C        4.784613   -2.349080    2.869564
H        4.470401   -2.605966    3.888287
C        3.380987   -0.493500    0.000145
C        3.757622   -0.070501   -1.295262
H        2.018448    1.067136   -1.688276
H        2.923702   -1.377726    2.446205
C        3.566069   -2.133974    1.971288
C        2.753958   -3.424870    1.872111
H        1.827237   -3.264553    1.307958
H        2.486537   -3.794647    2.870141
H        3.330880   -4.211487    1.366016
H        1.674404   -1.053808   -2.621449
C        0.853147   -1.477309   -2.050061
C        0.957854   -2.742404   -1.491261
H        1.869673   -3.327845   -1.608022
C       -0.079338   -3.210558   -0.676009
C       -1.399720   -2.657712   -0.796042
H        0.026413   -4.168042   -0.164637
C       -0.239058   -0.657469   -1.629438
H       -0.326074    0.340959   -2.074180
Al        0.460877   -0.364604    0.539701
N        2.355446    0.244302    0.681317
H        5.426174   -1.460739    2.927694
H        2.549793    1.904204   -3.893867
C        3.600303    2.466248   -1.410847
C        1.835121    2.016008    2.243369
H        2.261158    2.670036    2.998251
C        0.485142    2.226843    1.923521
C       -0.245608    3.331937    2.630469
H       -0.973059    2.902916    3.333959
H       -0.823119    3.952527    1.936794
H        0.437650    3.971564    3.195711
H       -1.537010    0.590219    2.847246
C       -2.576409    0.614604    2.486956
C       -2.987786   -0.824651    2.180026
H       -2.329379   -1.280033    1.427802
H       -2.942914   -1.444718    3.084668
H       -4.013152   -0.869596    1.786621
C       -3.440819    1.198636    3.602800
H       -3.186597    2.244590    3.817802
H       -3.316460    0.621979    4.527292
H       -4.507069    1.168028    3.344798
C       -2.617585    1.462621    1.231877
C       -1.448583    1.873953    0.565429
C       -1.507269    2.639302   -0.619981
C       -2.763035    3.009761   -1.105394
H       -2.830429    3.610518   -2.011602
C       -3.928180    2.611705   -0.458848
H       -4.899605    2.899401   -0.858535
C       -3.850548    1.838213    0.691190
H       -4.766804    1.507352    1.180458
N       -0.157625    1.468472    1.034187
H       -1.053697    3.931822   -3.175343
H       -2.822877    0.268789   -1.887214
C       -2.747685   -0.748332   -1.495727
C       -1.506780   -1.334598   -1.348401
C       -2.555944   -3.334483   -0.426235
C       -3.829070   -2.750711   -0.573483
C       -3.929192   -1.425754   -1.120849
C       -5.209377   -0.834213   -1.242248
C       -6.343671   -1.503271   -0.841731
C       -6.246331   -2.805983   -0.304380
C       -5.018720   -3.412843   -0.177489
H       -2.479603   -4.338504   -0.005380
H       -4.939750   -4.417688    0.238515
H       -7.148211   -3.329175    0.009404
H       -7.320024   -1.031329   -0.940230
H       -5.275218    0.172868   -1.655546
85
TS-1i.log
H        1.992219    2.367345   -2.409005
C        2.210358    3.104550   -1.628071
H        3.242423    3.452955   -1.770300
H        1.543238    3.960588   -1.791336
C        2.018038    2.528485   -0.223382
H        1.007357    2.092663   -0.192980
C        2.072516    3.647302    0.810699
H        2.007161    3.265135    1.837112
H        1.240462    4.345586    0.654830
C       -1.246698   -0.135815   -2.221509
C       -2.459827   -0.025286   -3.101463
H       -3.082596   -0.925366   -3.012977
H       -2.183000    0.096006   -4.152124
H       -3.096909    0.815567   -2.803142
H       -1.562075    2.417032   -2.124039
H       -1.224404    3.982717   -1.380214
H       -2.902183    3.503306   -1.694140
C       -1.990937    2.516870    0.024836
C       -2.195172    3.613151    1.064138
H       -2.287939    3.208690    2.079551
H       -3.093244    4.210864    0.859393
C       -4.257370    1.606756    0.713319
H       -4.517030    2.598836    1.078460
C       -5.166087    0.564499    0.866839
H       -6.129712    0.746410    1.339640
C       -4.834420   -0.707899    0.426144
H       -5.541731   -1.526623    0.561240
C       -3.606336   -0.967425   -0.190821
H       -5.321754   -3.114652   -0.949350
C       -4.393647   -2.967251   -1.516538
H       -4.096037   -3.947092   -1.909126
C       -2.700017    0.098953   -0.341886
C       -3.009911    1.396211    0.125033
H       -1.008875    2.059888    0.217301
H       -2.363006   -2.355530   -1.232056
C       -3.288442   -2.381389   -0.638338
C       -3.031476   -3.288461    0.565198
H       -2.182026   -2.928157    1.158856
H       -2.809677   -4.313227    0.240882
H       -3.912380   -3.326947    1.220954
H       -2.019168    1.000445    2.740969
C       -1.175154    0.312309    2.760264
C       -1.328061   -1.011609    3.063537
H       -2.300216   -1.439884    3.305880
C       -0.175892   -1.850599    2.932943
C        1.096100   -1.254451    3.213699
H        1.922212   -1.865113    3.575224
H        2.212574    0.574142    2.976374
H       -0.292580   -2.926549    3.061766
C        0.125542    0.712780    2.255462
H        0.248390    1.768840    1.998904
Al        0.017712   -0.709383    0.405508
N       -1.396732   -0.126873   -0.892257
H       -4.634866   -2.319802   -2.369116
H       -1.344324    4.304951    1.056150
C       -1.919063    3.132111   -1.373956
C        0.000206   -0.246221   -2.855378
H       -0.013519   -0.286397   -3.940670
C        1.264606   -0.197081   -2.248787
C        2.472525   -0.199282   -3.142270
H        2.208267    0.023819   -4.179767
H        2.948180   -1.189900   -3.121207
H        3.232730    0.514116   -2.805915
H        2.396011   -2.405274   -1.123852
C        3.305170   -2.406817   -0.504752
C        3.023409   -3.286027    0.712996
H        2.152594   -2.921028    1.272294
H        2.822917   -4.321173    0.408522
H        3.883755   -3.297861    1.396394
C        4.442001   -2.995319   -1.339509
H        4.687701   -2.365609   -2.203996
H        4.175214   -3.992741   -1.709718
H        5.359371   -3.104177   -0.746496
C        3.596468   -0.977442   -0.091997
C        2.704206    0.079438   -0.349474
C        2.993751    1.401173    0.057697
C        1.252573    0.064428    2.898101
C        4.203003    1.642018    0.710996
H        4.446757    2.654475    1.029784
C        5.093767    0.607375    0.978634
H        6.027032    0.812437    1.500398
C        4.786517   -0.686383    0.582155
H        5.483939   -1.496366    0.797917
N        1.419281   -0.170489   -0.924758
H        2.997188    4.234262    0.732860
89
TS-1c.log
N       -1.583004   -0.280816   -0.782078
N        1.256512    0.008951   -0.800410
C       -1.443818   -0.264516   -2.110899
C       -0.200846   -0.149676   -2.736483
H       -0.205953   -0.144234   -3.822133
C        1.042411    0.055270   -2.124836
C       -2.655727   -0.352241   -2.997031
H       -3.307016   -1.178537   -2.686931
H       -2.367514   -0.501321   -4.041211
H       -3.270287    0.555174   -2.940638
C        2.189404    0.310750   -3.068012
H        2.820004   -0.581440   -3.166255
H        2.845883    1.112730   -2.716329
H        1.818790    0.568035   -4.063941
C       -2.915160   -0.131913   -0.280419
C       -3.629013   -1.246186    0.193920
C       -4.903806   -1.037577    0.732204
H       -5.463819   -1.892826    1.112121
C       -5.462047    0.229969    0.789422
H       -6.453174    0.373803    1.216187
C       -4.757314    1.317947    0.282064
H       -5.212305    2.306435    0.311284
C       -3.484004    1.164104   -0.264967
C       -3.076716   -2.656591    0.141748
H       -2.094132   -2.622398   -0.351691
C       -2.866386   -3.218591    1.546767
H       -2.181751   -2.589221    2.129158
H       -2.439174   -4.228209    1.503968
H       -3.815790   -3.279739    2.096072
C       -3.976347   -3.580439   -0.678381
H       -4.130095   -3.203752   -1.697213
H       -4.966700   -3.689425   -0.216994
H       -3.537651   -4.583002   -0.752713
C       -2.723002    2.360671   -0.816331
H       -2.150567    2.024967   -1.693238
C       -3.631479    3.490899   -1.286469
H       -4.407151    3.135035   -1.976005
H       -3.043851    4.257707   -1.804519
H       -4.135159    3.988335   -0.447709
C       -1.695452    2.887354    0.184211
H       -1.007938    2.093635    0.504097
H       -2.186015    3.288294    1.081605
H       -1.095945    3.693315   -0.259081
C        2.630841    0.155723   -0.403043
C        3.067880    1.409118    0.070106
C        4.412470    1.554595    0.415786
H        4.770102    2.515465    0.782531
C        5.302212    0.491220    0.301569
H        6.347168    0.621903    0.578213
C        4.853200   -0.736249   -0.164533
H        5.553826   -1.567151   -0.249522
C        3.518772   -0.932036   -0.534327
C        2.097156    2.570576    0.177731
H        1.140130    2.146986    0.515190
C        2.512594    3.625074    1.197099
H        2.775333    3.188198    2.168054
H        1.688466    4.331191    1.359575
H        3.374179    4.212220    0.851894
C        1.841377    3.244413   -1.173600
H        1.293431    2.595726   -1.866543
H        2.784907    3.540372   -1.652715
H        1.242580    4.154412   -1.038785
C        3.095107   -2.281981   -1.092759
H        2.107765   -2.165673   -1.562052
C        4.062217   -2.792117   -2.162483
H        4.262811   -2.046779   -2.942244
H        3.657668   -3.688556   -2.647638
H        5.030338   -3.071973   -1.727828
C        2.943195   -3.338459    0.000125
H        2.211215   -3.024893    0.755437
H        3.903372   -3.523673    0.500710
H        2.604535   -4.289965   -0.429588
C        0.281912    0.906438    2.734091
C        1.601133    0.434259    2.793958
Al       -0.092440   -0.746082    0.531597
C        1.954675   -0.901937    2.792375
H        1.203622   -1.656150    3.023373
C       -0.805528    0.004948    2.574455
H       -0.652629   -0.953298    3.079378
C       -2.207538    0.511749    2.808955
H       -2.349329    0.698986    3.883774
H       -2.410557    1.454493    2.291073
H       -2.979536   -0.201207    2.502485
C        3.377565   -1.331705    2.903397
H        4.061868   -0.518964    2.631306
H        3.616065   -1.636416    3.935689
H        3.620708   -2.190884    2.268453
H        0.100038    1.978200    2.624319
H        2.416778    1.159023    2.741762
93
TS-2.log
H       -1.323786    2.855012    1.595381
C       -1.734752    3.427015    0.755950
H       -2.681174    3.880932    1.079266
H       -1.029806    4.241607    0.541237
C       -1.934919    2.555176   -0.484552
H       -0.982834    2.028873   -0.651934
C       -2.175003    3.429866   -1.710492
H       -2.365441    2.831042   -2.609778
H       -1.295636    4.055631   -1.905071
C        1.300582    0.186815    2.271063
C        2.482152    0.299556    3.192565
H        2.739744   -0.691333    3.589265
H        2.252121    0.939315    4.050429
H        3.369753    0.691346    2.686538
H        2.151653    2.703094    2.120984
H        1.545946    4.197057    1.390791
H        3.264908    3.776484    1.255355
C        1.965077    2.628357   -0.060590
C        1.931970    3.623927   -1.214490
H        1.803730    3.129351   -2.185667
H        2.850864    4.222629   -1.265620
C        4.122443    1.689577   -0.990294
H        4.301128    2.653341   -1.464656
C        5.062830    0.674401   -1.127993
H        5.966221    0.840845   -1.712268
C        4.852488   -0.543586   -0.498963
H        5.606556   -1.327296   -0.578793
C        3.698311   -0.791125    0.252485
H        5.670732   -2.230945    1.652216
C        4.672788   -2.157568    2.104731
H        4.536931   -3.040858    2.741748
C        2.730966    0.230172    0.342878
C        2.950153    1.491360   -0.260518
H        0.962052    2.185124    0.031956
H        2.605866   -2.146258    1.485879
C        3.598037   -2.100982    1.012177
C        3.758818   -3.333645    0.124408
H        3.013553   -3.374893   -0.673798
H        3.665998   -4.248732    0.722562
H        4.751338   -3.354914   -0.344705
C       -0.882214   -2.316990   -1.274604
C       -1.712630   -2.416701   -2.539163
H       -1.592767   -3.381337   -3.073616
H       -2.236692   -0.888066   -4.009026
H       -1.287747   -2.903655   -0.438840
C       -0.977350   -0.104610   -2.441292
H       -1.753509    0.620473   -2.197172
Al        0.024423   -0.547694   -0.338688
N        1.453755    0.026010    0.959329
H        4.675978   -1.270301    2.745914
H        1.102467    4.330049   -1.080754
C        2.246986    3.363799    1.251918
C        0.032468    0.269469    2.859192
H        0.007516    0.426468    3.934626
C       -1.199434    0.340324    2.203340
C       -2.341744    0.791760    3.080439
H       -2.354063    0.213977    4.011295
H       -3.322719    0.722639    2.609475
H       -2.188417    1.839278    3.368610
H       -2.336601   -2.128153    1.412119
C       -3.417016   -2.049225    1.225655
C       -3.849137   -3.263814    0.403400
H       -3.417386   -3.265489   -0.601177
H       -3.543780   -4.190079    0.905622
H       -4.941089   -3.302168    0.295925
C       -4.143982   -2.106048    2.572843
H       -3.839367   -1.311511    3.259576
H       -3.956088   -3.066485    3.068899
H       -5.229303   -2.018253    2.427674
C       -3.673809   -0.737920    0.502477
C       -2.700233    0.272032    0.359174
C       -3.000984    1.488811   -0.290770
C       -1.383116   -1.205900   -3.392559
C       -4.294089    1.679628   -0.781448
H       -4.541420    2.609526   -1.290394
C       -5.268726    0.699238   -0.639230
H       -6.272657    0.866203   -1.025681
C       -4.953169   -0.494921   -0.007139
H       -5.718716   -1.263272    0.103230
N       -1.372145    0.097169    0.890292
H       -3.026672    4.108653   -1.572265
C        0.597058   -2.280756   -1.212972
C        1.410447   -2.028392   -2.482792
C        1.491909   -0.535286   -2.861082
C        0.384470    0.279080   -2.207464
H        1.014710   -3.046573   -0.548227
H        1.006318   -2.624353   -3.318440
H        2.432325   -2.405087   -2.336375
H        1.484550   -0.409245   -3.959930
H        2.456065   -0.130873   -2.522517
H        0.566002    1.359629   -2.125383
H       -0.566778   -1.410488   -4.096551
H       -2.775223   -2.357535   -2.260099
16
TS_rotation-dimethylbutadiene.log
C        1.445621    0.295427   -0.876033
H        1.279886   -0.389335   -0.032220
H        2.472780    0.109133   -1.218446
H        1.388178    1.322137   -0.498359
C        0.462865    0.049035   -1.980045
C       -0.350502    0.999479   -2.448223
H       -0.333832    2.012081   -2.047484
C        0.420966   -1.343987   -2.515025
C        1.302800   -1.767619   -3.424392
H        2.068507   -1.108034   -3.829337
H        1.284825   -2.788598   -3.803225
H       -1.055974    0.802856   -3.253811
C       -0.645254   -2.230175   -1.946410
H       -1.644423   -1.829573   -2.165903
H       -0.586398   -3.248924   -2.344875
H       -0.576682   -2.286855   -0.850745
16
TS_rotation-(E,E)-hexadiene.log
C       -0.807634   -0.277347    0.435475
C        0.300844   -0.694636   -0.183380
H       -1.192780   -0.868016    1.271324
H        0.680861   -0.094652   -1.018365
C        1.073192   -1.897079    0.183382
C        0.991745   -3.078670   -0.435510
H        1.776888   -1.801017    1.018373
H        0.294476   -3.183276   -1.271440
C       -1.578540    0.944177    0.071967
H       -2.615673    0.703300   -0.198904
H       -1.638304    1.650133    0.911849
H       -1.123618    1.469575   -0.775833
C        1.782256   -4.287630   -0.072038
H        1.132121   -5.130675    0.199336
H        2.399163   -4.635610   -0.912081
H        2.449542   -4.092047    0.775453
26
1,1-diphenylethylene.log
C       -1.711948   -1.769509    0.856022
C       -0.929115   -0.705705    1.115921
C       -1.150569   -2.976929    0.208824
C       -3.148422   -1.752761    1.213725
C       -1.903132   -3.722082   -0.711300
H       -2.923739   -3.418412   -0.930288
C       -3.796199   -2.913167    1.663194
H       -3.236241   -3.843080    1.722404
C       -5.131967   -2.881961    2.047657
H       -5.610623   -3.790430    2.402812
C        0.710092   -4.495312   -0.163352
H        1.727012   -4.801677    0.066058
C       -0.045961   -5.217640   -1.083774
H        0.379511   -6.084793   -1.580817
C       -5.228205   -0.534756    1.524597
H       -5.786895    0.394490    1.454166
C        0.162635   -3.389603    0.476322
H        0.745597   -2.843481    1.213791
C       -3.892083   -0.565972    1.143604
H       -3.413303    0.332902    0.763102
C       -1.354903   -4.826247   -1.354240
H       -1.952551   -5.382353   -2.071266
C       -5.853867   -1.692831    1.980786
H       -6.899507   -1.670267    2.274328
H        0.112934   -0.681357    0.813373
H       -1.311763    0.165903    1.637357
99
1f.log
Al        5.965770    3.905947    3.872627
N        6.121053    2.408306    2.660100
C        6.931638    1.372820    2.899436
C        7.593691    1.190581    4.125100
H        8.238593    0.320620    4.185342
C        7.372183    1.870431    5.329537
N        6.647215    2.996760    5.421237
C        7.159177    0.318138    1.856691
H        6.367221    0.297250    1.105698
H        7.240385   -0.668228    2.318054
H        8.104942    0.507267    1.337780
C        7.924723    1.238163    6.573341
H        8.210248    1.979955    7.321950
H        8.785656    0.610928    6.335263
H        7.169898    0.595378    7.038659
C        5.362783    2.504404    1.442420
C        3.973957    2.246508    1.514000
C        3.210807    2.399289    0.356109
H        2.143348    2.204017    0.392569
C        3.790053    2.799038   -0.842376
H        3.177706    2.913182   -1.732344
C        5.150508    3.055780   -0.893486
H        5.604372    3.373539   -1.829982
C        5.963166    2.922329    0.237246
C        3.332499    1.766140    2.803295
H        3.815461    2.298254    3.635690
C        1.842245    2.071571    2.885288
H        1.262709    1.476087    2.171309
H        1.633196    3.128128    2.692765
H        1.461474    1.830777    3.881573
C        3.584445    0.272170    3.018016
H        3.153439   -0.316368    2.200106
H        3.123760   -0.068206    3.952740
H        4.652102    0.037957    3.072888
C        7.442802    3.224877    0.094182
H        7.918956    3.093727    1.075391
C        8.108503    2.273254   -0.903963
H        7.918791    1.220848   -0.677761
H        9.191840    2.428478   -0.926195
H        7.733731    2.456691   -1.917059
C        7.684417    4.664850   -0.362633
H        7.278807    4.825524   -1.367520
H        8.756831    4.880649   -0.405498
H        7.223605    5.398759    0.302330
C        6.204230    3.414705    6.726272
C        6.821002    4.517501    7.355509
C        6.358891    4.888465    8.620798
H        6.810749    5.736998    9.123575
C        5.319364    4.209717    9.244451
H        4.976933    4.523757   10.226674
C        4.708300    3.146616    8.598391
H        3.877715    2.628330    9.073978
C        5.132571    2.728526    7.333442
C        7.950755    5.282718    6.688721
H        7.673301    5.430551    5.636348
C        9.271853    4.511349    6.690763
H        9.577655    4.249392    7.711060
H       10.062664    5.128341    6.252056
H        9.218875    3.591974    6.102047
C        8.161057    6.665632    7.291350
H        7.231768    7.244929    7.310083
H        8.886318    7.222877    6.693615
H        8.552714    6.607074    8.313915
C        4.381493    1.592263    6.662156
H        4.867495    1.361010    5.704805
C        2.941611    2.011345    6.364309
H        2.395146    1.201946    5.866847
H        2.901723    2.896464    5.722449
H        2.405063    2.250214    7.289348
C        4.374757    0.317745    7.506745
H        3.816899    0.464177    8.438136
H        5.380996   -0.011479    7.782649
H        3.891688   -0.501404    6.964028
C        4.301543    4.957046    4.113266
H        3.857456    5.012236    3.102572
H        3.489834    4.653580    4.779295
C        4.889856    6.285904    4.510336
C        6.127838    6.603816    3.985022
C        6.784884    5.578193    3.080769
H        6.253634    5.502165    2.110391
C        8.227155    5.737357    2.856916
H        8.731246    4.986514    2.246468
C        8.935514    6.770765    3.368837
H       10.008453    6.842663    3.209854
C        8.253012    7.818196    4.084259
H        8.822748    8.679713    4.425802
C        6.923267    7.745710    4.361721
H        6.459678    8.541913    4.937152
C        4.197934    7.091624    5.526859
C        3.983444    8.473301    5.390555
H        4.302411    8.965740    4.474911
C        3.348155    9.208025    6.387058
H        3.189151   10.274712    6.248161
C        2.905747    8.583486    7.550617
H        2.411170    9.157871    8.329145
C        3.098711    7.210648    7.699899
H        2.764212    6.706702    8.604243
C        3.725630    6.476450    6.701347
H        3.884626    5.407173    6.840206
99
TS-1f.log
Al        0.288850   -0.400319   -0.509607
N       -0.312605    1.333421   -1.208615
C       -1.740328   -1.954533    0.983935
N        2.132010    0.284206   -0.301863
C        2.962714   -0.631424    0.421809
C       -0.834690   -0.823977    1.186258
C       -1.175911   -3.065201    0.317151
C       -1.910990    2.532763    0.179625
C       -1.667118    1.737155   -0.960339
C        2.649605    1.312727   -0.977878
C        4.352991   -2.593090    0.466422
H        4.933805   -3.350392   -0.057000
C       -3.164807   -1.816342    1.258508
C       -1.945267   -4.060198   -0.364913
H       -3.028893   -4.003132   -0.317866
C       -3.213516    2.989480    0.396260
H       -3.421586    3.613455    1.262234
C       -3.998888    1.804800   -1.544637
H       -4.819896    1.504259   -2.190456
C       -4.247298    2.645058   -0.466240
H       -5.254063    3.010239   -0.282022
C        3.729114   -1.586610   -0.277156
C       -3.945904   -2.904201    1.703516
H       -3.462215   -3.863408    1.868325
C       -5.300528   -2.761915    1.976277
H       -5.866811   -3.620906    2.328448
C        0.830122   -4.181840   -0.611788
H        1.914433   -4.254243   -0.644073
C        0.476574    2.214436   -1.846700
C        2.865232   -0.647231    1.830501
C        0.052591   -5.133745   -1.224538
H        0.508625   -5.952876   -1.773983
C       -2.711213    1.334191   -1.811511
C       -5.174929   -0.435820    1.395422
H       -5.643923    0.537304    1.263990
C        0.249462   -3.096127    0.085665
H        0.905393   -2.573584    0.780688
C        1.871060    2.160008   -1.785121
H        2.411777    2.921086   -2.337577
C        3.518261   -1.667710    2.523627
H        3.453083   -1.703847    3.607188
C       -3.819775   -0.573828    1.128672
H       -3.258019    0.290238    0.783478
C        2.120209    0.454522    2.563117
H        1.223213    0.695748    1.977826
C       -0.152489    3.321276   -2.643357
H       -0.810851    2.904849   -3.414197
H        0.603206    3.943086   -3.125397
H       -0.785829    3.960497   -2.021010
C       -1.356948   -5.041679   -1.121882
H       -1.982985   -5.762288   -1.642634
C       -5.930564   -1.528317    1.819761
H       -6.990004   -1.418468    2.033868
C        4.240653   -2.646054    1.848446
H        4.724925   -3.443865    2.404174
C       -2.629690   -1.075395   -2.389148
H       -1.987270   -1.275906   -1.522082
H       -2.394072   -1.828090   -3.148530
H       -3.659414   -1.237267   -2.047000
C       -2.454990    0.346031   -2.929065
H       -1.406105    0.457965   -3.237543
C        1.654981    0.055654    3.957161
H        1.093860   -0.884034    3.947073
H        1.002550    0.828641    4.373750
H        2.495584   -0.062429    4.650102
C        3.934701   -1.544399   -1.781915
H        3.447129   -0.645792   -2.174918
C       -0.803972    2.876360    1.161205
H       -0.005687    2.133165    1.023903
C        4.119386    1.618954   -0.910556
H        4.275544    2.689361   -0.753894
H        4.605225    1.363539   -1.858753
H        4.625012    1.067019   -0.116259
C       -1.269660    2.787445    2.612634
H       -1.968696    3.591432    2.867378
H       -0.414978    2.882783    3.290794
H       -1.768299    1.836165    2.826456
C        2.957081    1.733944    2.616866
H        3.910912    1.559264    3.127239
H        2.425634    2.521544    3.162233
H        3.176475    2.116528    1.614986
C       -3.328164    0.569933   -4.157655
H       -4.382137    0.355255   -3.951750
H       -3.022154   -0.096917   -4.968901
H       -3.264762    1.599903   -4.523562
C        3.300926   -2.731591   -2.501607
H        3.711751   -3.681554   -2.139662
H        3.500757   -2.675988   -3.576662
H        2.217367   -2.759834   -2.355730
C        5.424264   -1.453015   -2.119113
H        5.916324   -0.626942   -1.596141
H        5.569349   -1.310375   -3.194786
H        5.950078   -2.372690   -1.840622
C       -0.191857    4.251515    0.888632
H        0.293624    4.301958   -0.090093
H        0.565526    4.494464    1.641573
H       -0.958991    5.033897    0.925117
H        0.022871   -1.113724    1.814687
H       -1.304208    0.045778    1.656036
93
TS-3.log
Al        0.606287   15.224472   12.889361
N        0.717123   16.000915   11.015621
N       -0.125406   13.526207   12.169839
C        0.174036   12.259327   12.775669
C        0.255532   16.226759   15.017798
C        1.514849   17.072534   14.936164
H        1.692297   17.554550   15.911625
C       -0.150089   15.703542   10.050547
C       -0.542906   11.838882   13.916097
C        1.008048   18.443069   11.229377
C       -0.332587   16.585653    8.848030
H       -0.393269   15.983204    7.937906
H        0.476173   17.310624    8.736658
H       -1.274601   17.142568    8.921191
C       -0.818994   13.478825   11.008701
C        1.184435   11.449902   12.212033
C        0.207507   15.191491   15.949547
H       -0.761257   14.760957   16.189000
C        1.482656   10.234209   12.832578
H        2.273613    9.611178   12.418552
C       -1.457478   12.186708   10.574465
H       -0.746227   11.592058    9.991384
H       -2.312492   12.388896    9.925939
H       -1.777563   11.562578   11.410344
C       -1.905258   12.417039   15.974941
H       -2.383019   11.442681   16.128288
H       -2.580214   13.171417   16.391073
H       -0.980254   12.433196   16.561024
C        1.539172   17.166866   10.950458
C        3.762499   18.095525   10.827637
H        4.830144   17.972832   10.668564
C        3.466244   15.617060   10.369282
H        2.875191   14.871485   10.918324
H        3.436140   16.120792   15.382115
C       -0.477261   18.701451   11.405330
H       -1.014704   17.758818   11.247900
C       -0.814782   19.179680   12.815564
H       -0.560147   18.426165   13.565295
H       -1.884041   19.397881   12.905437
H       -0.267844   20.096099   13.065473
C        2.922850   16.984188   10.738037
C       -1.650586   12.695104   14.498312
H       -1.321822   13.739583   14.414509
C        0.795786    9.811660   13.961428
H        1.041397    8.862151   14.428652
C       -0.212514   10.610227   14.490446
H       -0.748391   10.274005   15.373515
C        1.997267   11.859105   10.995185
H        1.581165   12.789980   10.587285
C       -0.935876   14.537152   10.106713
H       -1.594135   14.368227    9.260792
C        1.955322   10.799983    9.892393
H        2.459969    9.880278   10.208628
H        0.934677   10.525589    9.610042
H        2.467824   11.158942    8.993833
C        3.257022   19.355879   11.127802
H        3.927479   20.207094   11.206852
C        1.893102   19.522156   11.317514
H        1.496486   20.510655   11.542391
C        4.928858   15.425313   10.748361
H        5.592430   16.056773   10.147377
H        5.235945   14.389349   10.577588
H        5.110032   15.659715   11.802949
C       -2.959273   12.571760   13.715198
H       -2.870592   12.965109   12.699768
H       -3.755591   13.134237   14.213675
H       -3.283374   11.526368   13.649433
C        3.249543   15.328284    8.882797
H        2.189197   15.371587    8.614876
H        3.617565   14.329024    8.622327
H        3.783109   16.055408    8.260047
C        3.455361   12.126717   11.371987
H        3.554510   12.924942   12.113802
H        4.036555   12.413651   10.488211
H        3.919367   11.227825   11.794033
C        2.054834   13.499128   16.043290
H        2.967772   13.154454   16.579052
H        1.369148   12.641983   16.123771
C       -0.980442   19.714120   10.374648
H       -0.542543   20.703180   10.549027
H       -0.726186   19.422768    9.351129
C        1.384079   14.680680   16.730915
H        2.104762   15.488901   16.900723
H        1.060331   14.374844   17.735105
C        2.490840   14.923421   13.850832
H        3.134354   14.764304   12.974897
C        2.357149   13.724812   14.596257
H        2.607560   12.810302   14.057408
H        1.357578   17.886813   14.218891
C        2.771894   16.273997   14.521590
H        3.348747   16.875821   13.807557
H       -0.680750   16.764215   14.851909
H       -2.067926   19.824708   10.437045
