73
1.log
Al        9.852398    1.456383    3.325262
N        8.881806    2.858435    4.426984
N       10.375231    2.948008    2.053709
C        8.796207    4.181534    4.245052
C        9.336711    4.830778    3.129428
H        9.174789    5.901079    3.067851
C       10.062773    4.249016    2.084300
C        8.085547    5.025463    5.264268
H        7.027382    4.751024    5.335376
H        8.152472    6.086855    5.021308
H        8.504111    4.863209    6.262932
C       10.507715    5.143910    0.963182
H       10.163081    4.757332   -0.001550
H       11.600568    5.180751    0.897420
H       10.133270    6.160633    1.090115
C        8.256758    2.294948    5.588088
C        6.886389    1.963620    5.538664
C        6.315033    1.343777    6.650350
H        5.261073    1.077903    6.628534
C        7.070190    1.056976    7.782433
H        6.607328    0.571442    8.637065
C        8.415330    1.393885    7.815496
H        9.006490    1.170975    8.701909
C        9.033988    2.016818    6.727437
C        6.063187    2.229352    4.291705
H        6.527441    3.066062    3.753744
C        6.100307    1.018988    3.357984
H        7.129792    0.740104    3.096205
H        5.556066    1.219471    2.428538
H        5.643427    0.146185    3.837633
C        4.622599    2.627327    4.595967
H        4.568154    3.460076    5.304619
H        4.050174    1.795541    5.020143
H        4.108884    2.929834    3.678526
C       10.504993    2.376697    6.817454
H       10.789970    2.883975    5.885852
C       10.772816    3.343375    7.970372
H       10.174731    4.256583    7.886791
H       11.827874    3.633904    7.997372
H       10.534896    2.884722    8.936671
C       11.373715    1.126881    6.948335
H       11.223548    0.449254    6.100968
H       11.134507    0.573940    7.863805
H       12.435565    1.392082    6.989770
C       11.157268    2.466096    0.952411
C       12.563533    2.558517    1.015160
C       13.309972    2.008745   -0.027555
H       14.395129    2.067011    0.006422
C       12.691149    1.384669   -1.105267
H       13.290176    0.959843   -1.905941
C       11.306965    1.307572   -1.153358
H       10.822024    0.820109   -1.997213
C       10.514810    1.843750   -0.133727
C       13.252874    3.196064    2.207362
H       12.552013    3.909627    2.659652
C       13.569770    2.142364    3.269216
H       12.668434    1.599229    3.583263
H       14.018198    2.599134    4.158311
H       14.273043    1.398571    2.878274
C       14.511120    3.971145    1.829749
H       14.322033    4.696888    1.032169
H       15.312485    3.307313    1.488310
H       14.898408    4.514728    2.696761
C        9.004617    1.742516   -0.236931
H        8.568197    2.258777    0.628755
C        8.482901    2.431593   -1.497147
H        8.787335    3.482044   -1.545904
H        7.389483    2.396329   -1.535090
H        8.857147    1.941023   -2.402629
C        8.543931    0.286535   -0.188661
H        8.871024   -0.202497    0.735452
H        8.952985   -0.284046   -1.030242
H        7.451984    0.220148   -0.242569
30
2a.log
C        0.074240    0.665798   -0.030162
C        0.016052    1.981580   -0.278463
C       -1.160741   -0.089710    0.281210
C        1.373839   -0.043204   -0.065913
C       -1.319101   -1.417628   -0.144341
H       -0.510149   -1.899876   -0.687205
C        1.637903   -1.108553    0.808583
H        0.864436   -1.428891    1.501965
C        2.873929   -1.745407    0.808141
H        3.057242   -2.562241    1.500941
C       -3.396625   -0.186930    1.229274
H       -4.201295    0.296768    1.776562
C       -3.540900   -1.502734    0.794757
H       -4.458530   -2.048454    0.995377
C        3.624651   -0.286384   -0.950526
H        4.393753    0.033128   -1.648637
C       -2.221886    0.510294    0.974748
H       -2.109039    1.531442    1.327194
C        2.390995    0.352979   -0.946529
H        2.197285    1.163646   -1.642889
C       -0.795077    3.183505   -0.413875
H       -1.427961    3.299564   -1.292470
H       -1.201024    3.659144    0.477463
C       -2.496344   -2.113893    0.105935
H       -2.598427   -3.138448   -0.241408
C        3.873469   -1.338541   -0.071917
H        4.837156   -1.839910   -0.076210
C        0.719567    3.214279   -0.604791
H        1.325722    3.697083    0.160336
H        1.098287    3.363541   -1.614654
10
2e.log
C        0.187485    0.755010    0.224490
C        0.062976    2.065450    0.114313
C       -0.464615    3.314544    0.654446
H       -1.530662    3.514829    0.574445
H       -0.003641    3.741252    1.542343
C        0.356063    3.284333   -0.633198
H        1.364413    3.690938   -0.604137
H       -0.162574    3.464579   -1.572076
H        0.738952    0.173923   -0.509623
H       -0.257088    0.210732    1.053255
9
2f.log
C        0.958728    0.087940   -1.451292
C       -0.289502    0.266857   -2.259329
H       -0.649484   -0.576884   -2.838553
H       -1.077972    0.890647   -1.851674
C        0.983016    0.928370   -2.690642
H        1.492630    0.536697   -3.564650
H        1.064269    2.004323   -2.577870
H        1.023206    0.589502   -0.491466
H        1.451793   -0.878060   -1.478269
103
3a.log
Al        0.435723   -0.284968   -0.161888
N       -0.430649    0.896555   -1.422090
C       -1.425169   -1.536648    1.320545
N        2.252317    0.271040   -0.549092
C        3.282279   -0.001150    0.418270
C       -0.373948   -0.511134    1.629229
C       -1.085005   -2.459836    0.344108
C       -1.846211    2.718130   -0.589157
C       -1.743612    1.436253   -1.166588
C        2.569237    0.810140   -1.734135
C        5.067679   -1.357331    1.304597
H        5.715260   -2.227983    1.223966
C       -2.762323   -1.421827    1.911823
C       -1.972360   -3.435850   -0.232911
H       -2.932810   -3.617550    0.239999
C       -3.120201    3.251502   -0.374507
H       -3.210080    4.238679    0.074989
C       -4.141458    1.272972   -1.265902
H       -5.040438    0.714583   -1.505708
C       -4.261059    2.543478   -0.717575
H       -5.244683    2.971992   -0.545753
C        4.119047   -1.130345    0.301851
C       -3.469124   -2.524070    2.423996
H       -2.981751   -3.495924    2.445539
C       -4.762517   -2.387779    2.918008
H       -5.282298   -3.259560    3.308126
C        0.494863   -3.043405   -1.548765
H        1.462619   -2.929434   -2.039026
C        0.232221    1.379554   -2.484665
C        3.391982    0.870919    1.525786
C       -0.441358   -3.854880   -2.095427
H       -0.255699   -4.367342   -3.035571
C       -2.893356    0.689465   -1.499101
C       -4.691820   -0.030747    2.451475
H       -5.162517    0.950001    2.452545
C        0.269364   -2.300953   -0.307816
H        1.081737   -2.488740    0.420977
C        1.611044    1.215327   -2.675734
H        2.006834    1.613655   -3.603356
C        4.363278    0.602751    2.491248
H        4.461268    1.264155    3.346344
C       -3.399153   -0.165713    1.961998
H       -2.868643    0.706434    1.581623
C        2.488236    2.083318    1.663043
H        1.476831    1.783800    1.340899
C       -0.411328    0.219351    2.932781
H       -0.034802    1.238199    2.989274
H       -1.260438    0.041253    3.589150
C       -0.485250    2.221559   -3.500179
H       -1.527419    1.924639   -3.628398
H        0.027470    2.176451   -4.462835
H       -0.494010    3.269820   -3.183742
C       -1.675898   -4.083402   -1.393571
H       -2.395021   -4.787103   -1.807900
C       -5.386402   -1.142327    2.927904
H       -6.397431   -1.036861    3.311660
C        5.197957   -0.503148    2.387029
H        5.943164   -0.698386    3.152849
C       -4.052306   -1.530726   -1.852407
H       -4.333383   -1.542170   -0.792951
H       -3.879944   -2.563730   -2.163657
H       -4.904884   -1.153798   -2.429433
C       -2.795635   -0.702592   -2.094198
H       -1.967139   -1.214803   -1.590932
C        0.582453   -0.882292    2.776310
H        0.378646   -1.815872    3.296347
H        1.641360   -0.635494    2.708594
C        2.373367    2.582314    3.098896
H        2.123915    1.772622    3.791694
H        1.590118    3.342028    3.174320
H        3.304019    3.047654    3.442085
C        4.057664   -2.114145   -0.850988
H        3.282852   -1.776291   -1.551999
C       -0.644970    3.527674   -0.136395
H        0.270053    2.973029   -0.383722
C        4.004489    1.039912   -2.106647
H        4.635503    1.215970   -1.232858
H        4.096222    1.885466   -2.790139
H        4.402407    0.159943   -2.622562
C       -0.685070    3.710225    1.380126
H       -1.569895    4.280841    1.682931
H        0.194396    4.260688    1.732553
H       -0.723495    2.746815    1.896769
C        2.940999    3.220621    0.744054
H        3.970607    3.515643    0.976719
H        2.305172    4.103283    0.876772
H        2.901079    2.942730   -0.313590
C       -2.456486   -0.690046   -3.585812
H       -3.181388   -0.096712   -4.156668
H       -2.474706   -1.711647   -3.979132
H       -1.457001   -0.291378   -3.779865
C        3.689115   -3.519339   -0.371192
H        4.470577   -3.918904    0.284640
H        3.589600   -4.204532   -1.219094
H        2.749156   -3.538800    0.184736
C        5.393234   -2.186656   -1.597239
H        5.768712   -1.204217   -1.895819
H        5.302284   -2.805597   -2.495357
H        6.162993   -2.644307   -0.966188
C       -0.565836    4.894941   -0.814746
H       -0.543489    4.824747   -1.906149
H        0.334984    5.430898   -0.497684
H       -1.426479    5.518136   -0.547727
103
4a.log
Al        0.535031   -0.093660   -0.428584
N        1.396426    1.304718    0.553149
N        1.182275   -1.524621    0.714281
C        1.582662   -1.327890    1.972332
C        1.099216   -2.840837    0.145720
C        1.720490    2.529533   -0.126663
C        0.019281   -3.692774    0.448969
C        1.730683    1.181463    1.847330
C       -2.804749    0.688501    0.981377
C        3.033388    2.696349   -0.612958
C       -1.395549   -0.135261   -0.865631
C       -2.627185    0.182406   -0.400773
C       -1.869941    0.420299    1.997964
H       -1.034357   -0.243063    1.785959
C        0.736591    3.513048   -0.335184
C        2.077775   -3.209623   -0.806090
C       -4.024223    2.062498    2.587475
H       -4.873897    2.703528    2.808907
C       -0.699708    3.323462    0.101341
H       -0.793492    2.323133    0.536683
C       -1.062689   -3.347005    1.452860
H       -0.820489   -2.377767    1.905735
C        0.493258   -0.361231   -2.391822
H        0.624829    0.577553   -2.946601
H        1.060973   -1.129770   -2.925951
C        1.742872   -0.043958    2.523910
H        2.021941   -0.008315    3.571208
C        2.158749    2.401356    2.605281
H        3.106710    2.792173    2.220406
H        2.279369    2.186004    3.667449
H        1.428147    3.207640    2.482518
C        1.946770   -4.443731   -1.443401
H        2.686371   -4.744757   -2.179107
C       -1.025857   -0.688960   -2.242273
H       -1.647946   -0.337180   -3.075552
H       -1.157556   -1.784707   -2.215807
C        4.081483    1.604877   -0.505762
H        3.674381    0.789481    0.105620
C       -0.062831   -4.918219   -0.220215
H       -0.896789   -5.581074    0.001871
C       -4.934997   -0.727956   -0.780715
H       -4.859709   -1.225403    0.184408
C       -3.860036    0.055658   -1.224968
C        1.107647    4.690555   -0.990791
H        0.356158    5.462162   -1.147093
C        3.263505   -2.307566   -1.095391
H        2.892598   -1.272949   -1.116457
C       -3.988128    0.710317   -2.457068
H       -3.174750    1.345123   -2.801048
C       -3.893241    1.512890    1.315133
H       -4.638028    1.735266    0.554382
C       -5.139535    0.572572   -3.226177
H       -5.218986    1.095680   -4.175686
C       -6.190162   -0.225167   -2.779271
H       -7.088710   -0.334310   -3.380360
C        1.887821   -2.493353    2.865963
H        0.991849   -2.776179    3.429826
H        2.660656   -2.235381    3.592383
H        2.204255   -3.372527    2.300103
C        0.884260   -5.294148   -1.159019
H        0.797696   -6.247838   -1.672081
C       -1.991419    0.976502    3.264605
H       -1.242474    0.749512    4.020718
C       -3.071307    1.804975    3.569461
H       -3.172492    2.235657    4.561784
C        3.352594    3.887706   -1.266747
H        4.362236    4.026320   -1.649097
C        2.404148    4.887306   -1.445124
H        2.672604    5.810795   -1.950668
C       -6.083547   -0.874581   -1.551378
H       -6.900232   -1.494635   -1.190577
C       -1.142438   -4.391032    2.568499
H       -1.489793   -5.354136    2.178505
H       -1.853458   -4.079012    3.340010
H       -0.174752   -4.568785    3.047602
C        4.381656    1.033681   -1.891932
H        3.478865    0.631104   -2.365341
H        5.122807    0.228725   -1.829173
H        4.787284    1.806249   -2.554954
C       -2.426994   -3.209681    0.777831
H       -2.410170   -2.464443   -0.021348
H       -3.184694   -2.903058    1.507330
H       -2.747599   -4.165448    0.347593
C       -1.644126    3.390144   -1.097668
H       -1.663272    4.394502   -1.537312
H       -2.666303    3.137125   -0.794056
H       -1.343998    2.684868   -1.879923
C        4.309331   -2.390194    0.018433
H        3.903787   -2.087398    0.988466
H        5.159997   -1.734328   -0.201089
H        4.693562   -3.411813    0.118516
C        5.364307    2.089757    0.165462
H        5.854601    2.873249   -0.422826
H        6.079340    1.267365    0.271797
H        5.175962    2.499339    1.163031
C        3.911803   -2.576954   -2.447104
H        4.418038   -3.548430   -2.470883
H        4.669953   -1.818373   -2.660970
H        3.180125   -2.558353   -3.260536
C       -1.118429    4.331082    1.169596
H       -0.489565    4.266623    2.064069
H       -2.151948    4.146734    1.480282
H       -1.055143    5.359541    0.794404
83
4e.log
Al        6.046900    6.323802    4.021457
N        6.090805    5.063945    5.475962
N        4.920119    5.230190    2.889902
C        4.152851    4.236987    3.347871
C        4.900544    5.589218    1.498584
C        7.204958    5.138345    6.379835
C        3.891816    6.423695    0.980185
C        5.206797    4.067803    5.624648
C        8.304345    4.280119    6.172160
C        5.636944    8.260773    4.175287
C        4.962989    9.197879    4.847884
C        7.206847    6.087515    7.419323
C        5.970479    5.142585    0.689015
C        6.055456    7.047409    7.643982
H        5.406398    7.013071    6.761053
C        2.749783    6.972338    1.813293
H        2.838398    6.569671    2.830648
C        7.652159    7.230599    3.277599
H        8.437543    7.334157    4.039448
H        8.150410    6.975607    2.336850
C        4.238163    3.751967    4.663384
H        3.553055    2.952417    4.921198
C        5.286523    3.190675    6.838439
H        6.121489    2.486791    6.744830
H        4.372090    2.609438    6.963943
H        5.478125    3.770448    7.745459
C        5.988978    5.528887   -0.651777
H        6.800591    5.195243   -1.291415
C        6.798243    8.531249    3.213704
H        7.348200    9.459963    3.428420
H        6.391881    8.639770    2.194444
C        8.380501    3.325869    4.995097
H        7.402435    3.304358    4.496957
C        3.961117    6.781126   -0.370288
H        3.188030    7.427089   -0.781719
C        8.308513    6.120977    8.279296
H        8.315329    6.837705    9.097489
C        7.058195    4.244659    1.251352
H        7.266806    4.587242    2.274628
C        3.159844    3.578152    2.437692
H        2.254029    4.189878    2.367085
H        2.869823    2.596358    2.814510
H        3.548288    3.473300    1.421333
C        4.992160    6.338858   -1.183427
H        5.027299    6.629900   -2.229597
C        9.385042    4.361985    7.051609
H       10.242065    3.709101    6.898009
C        9.386992    5.264489    8.107328
H       10.233409    5.308535    8.787050
C        1.389577    6.565198    1.242501
H        1.216802    7.041283    0.270851
H        0.579757    6.883566    1.906419
H        1.298716    5.485453    1.089065
C        9.403599    3.833605    3.978120
H        9.149290    4.835544    3.615350
H        9.460436    3.160518    3.115153
H       10.402972    3.884955    4.425006
C        2.825698    8.496496    1.906446
H        3.774097    8.829074    2.333369
H        2.021534    8.884094    2.540614
H        2.712377    8.950184    0.915047
C        6.542111    8.486773    7.787572
H        7.144257    8.623189    8.693021
H        5.691607    9.172433    7.852539
H        7.143477    8.790772    6.925965
C        6.599650    2.788129    1.347030
H        5.739296    2.667174    2.011747
H        7.405657    2.156232    1.738435
H        6.321528    2.399191    0.360571
C        8.716986    1.897480    5.417971
H        9.722725    1.831829    5.847250
H        8.688605    1.224126    4.555163
H        8.018220    1.511485    6.167241
C        8.366153    4.331987    0.474414
H        8.280191    3.886004   -0.522765
H        9.155412    3.785816    0.998773
H        8.698659    5.367234    0.352488
C        5.221477    6.635102    8.856802
H        4.799609    5.631082    8.742890
H        4.388955    7.329243    9.010879
H        5.828366    6.636070    9.769801
H        5.166149   10.268830    4.748849
H        4.163646    8.943154    5.545514
82
4f.log
Al       -0.587516    0.065685   -0.456791
N       -1.388426   -1.377037    0.557017
N       -1.221148    1.455236    0.737428
C       -1.665536    1.240263    1.980170
C       -1.222538    2.787823    0.199880
C       -1.550965   -2.614725   -0.151012
C       -0.140760    3.659251    0.424327
C       -1.888510   -1.255871    1.791730
C       -2.782844   -2.899212   -0.771751
C        1.280991    0.085615   -1.130152
C       -0.449419   -3.487733   -0.264683
C       -2.313526    3.167191   -0.615960
C        0.871784   -3.183220    0.416806
H        0.971701   -2.092599    0.471748
C        1.083468    3.268437    1.228455
H        0.933278    2.249453    1.607715
C       -0.785020    0.419593   -2.402694
H       -0.863996   -0.509281   -2.985116
H       -1.461828    1.147383   -2.863481
C       -1.911202   -0.041979    2.493297
H       -2.281030   -0.086171    3.511303
C       -2.534854   -2.438551    2.451845
H       -3.569912   -2.535546    2.102624
H       -2.565055   -2.313369    3.535508
H       -2.035309   -3.378670    2.207427
C       -2.308103    4.450370   -1.165091
H       -3.136717    4.764085   -1.793269
C        0.702534    0.871308   -2.340315
H        1.257220    0.726681   -3.278744
H        0.734307    1.951476   -2.127012
C       -3.957597   -1.940388   -0.722731
H       -3.738076   -1.156868    0.014530
C       -0.186220    4.932724   -0.151506
H        0.645204    5.615114    0.014497
C       -0.620404   -4.668309   -0.991680
H        0.213555   -5.358786   -1.085590
C       -3.468971    2.216922   -0.881562
H       -3.046677    1.204871   -0.951854
C       -1.947330    2.408084    2.878239
H       -1.006655    2.856877    3.214708
H       -2.512455    2.104280    3.760212
H       -2.495772    3.196388    2.355188
C       -1.259011    5.332468   -0.932425
H       -1.275950    6.326111   -1.371528
C       -2.898257   -4.089484   -1.493668
H       -3.840865   -4.320007   -1.986043
C       -1.832159   -4.972055   -1.599994
H       -1.941827   -5.894016   -2.164251
C        1.310372    4.203347    2.417523
H        1.544703    5.218061    2.076688
H        2.155242    3.862060    3.023942
H        0.435482    4.279606    3.070271
C       -4.144071   -1.253153   -2.075989
H       -3.251693   -0.690300   -2.369367
H       -4.991855   -0.559521   -2.043364
H       -4.348688   -1.990164   -2.860961
C        2.330070    3.264200    0.342567
H        2.198362    2.635764   -0.541402
H        3.200656    2.897286    0.895933
H        2.562307    4.278406   -0.002073
C        2.075966   -3.707933   -0.357494
H        2.142793   -4.801228   -0.323085
H        3.001437   -3.317679    0.076068
H        2.045204   -3.407439   -1.408996
C       -4.483619    2.206909    0.263543
H       -4.045826    1.863048    1.205011
H       -5.317902    1.535439    0.028843
H       -4.899338    3.207755    0.429461
C       -5.251870   -2.629654   -0.294778
H       -5.588447   -3.353506   -1.044935
H       -6.055075   -1.896036   -0.171350
H       -5.140208   -3.170954    0.650461
C       -4.177150    2.497692   -2.201878
H       -4.740952    3.436903   -2.173572
H       -4.896577    1.703450   -2.421192
H       -3.472781    2.552679   -3.037417
C        0.891315   -3.714251    1.851113
H        0.130737   -3.236757    2.475577
H        1.863478   -3.528360    2.319147
H        0.712408   -4.795753    1.871359
H        2.171093    0.516960   -0.663260
H        1.561680   -0.923161   -1.466640
110
6.log
Mg        0.092604   -1.399671   -0.155897
N        1.562378   -2.780359   -0.574271
N       -1.207333   -2.888564    0.417341
C        2.622704   -4.980716   -0.780949
C        1.440642   -4.104630   -0.459975
C        0.266342   -4.753082   -0.038395
C       -0.954930   -4.198778    0.383805
C       -2.021520   -5.163340    0.830558
C        2.819444   -2.240442   -0.969075
C        3.752036   -1.864800    0.011159
C        4.966727   -1.310694   -0.394551
C        5.265884   -1.082848   -1.736435
C        4.305497   -1.431015   -2.689560
C        3.087538   -2.007154   -2.330751
C        3.429692   -2.027707    1.464824
C        6.568514   -0.461333   -2.142489
C        2.066136   -2.365549   -3.365957
C       -2.467005   -2.447030    0.912657
C       -2.606869   -2.141239    2.279593
C       -3.834597   -1.671696    2.744425
C       -4.926179   -1.493036    1.890941
C       -4.751807   -1.780663    0.538431
C       -3.536276   -2.237139    0.027375
C       -1.438581   -2.298802    3.204068
C       -6.235249   -0.976863    2.408304
C       -3.358947   -2.468661   -1.441217
H        3.467879   -4.747932   -0.123946
H        2.981197   -4.803015   -1.800449
H        2.381978   -6.039329   -0.674460
H        0.318954   -5.836199   -0.009826
H       -1.692313   -6.199594    0.742607
H       -2.936927   -5.035101    0.242930
H       -2.307559   -4.975026    1.871157
H        5.693124   -1.030346    0.368062
H        4.508908   -1.250717   -3.745279
H        3.114994   -3.047214    1.714810
H        2.600684   -1.367674    1.760671
H        4.285861   -1.766873    2.092889
H        7.218652   -0.294029   -1.278425
H        7.118352   -1.088790   -2.852335
H        6.421074    0.507770   -2.634152
H        2.417883   -2.125828   -4.372492
H        1.807166   -3.430566   -3.342789
H        1.123392   -1.826816   -3.201875
H       -3.938966   -1.435548    3.803649
H       -5.582209   -1.624682   -0.150181
H       -1.016778   -3.309934    3.175586
H       -0.615916   -1.624167    2.924598
H       -1.714232   -2.073488    4.237322
H       -6.147459    0.049942    2.784944
H       -6.614433   -1.580299    3.239944
H       -7.001248   -0.972273    1.626969
H       -4.295592   -2.314348   -1.983511
H       -2.992296   -3.476332   -1.667346
H       -2.619928   -1.771701   -1.861167
Mg       -0.092606    1.399671   -0.155899
N       -1.562376    2.780363   -0.574267
N        1.207335    2.888559    0.417346
C       -2.622703    4.980721   -0.780924
C       -1.440641    4.104632   -0.459959
C       -0.266340    4.753080   -0.038375
C        0.954931    4.198773    0.383822
C        2.021519    5.163331    0.830588
C       -2.819443    2.240448   -0.969071
C       -3.752032    1.864799    0.011163
C       -4.966726    1.310698   -0.394547
C       -5.265887    1.082863   -1.736431
C       -4.305503    1.431035   -2.689557
C       -3.087542    2.007171   -2.330748
C       -3.429684    2.027695    1.464828
C       -6.568519    0.461350   -2.142485
C       -2.066145    2.365575   -3.365955
C        2.467006    2.447021    0.912661
C        2.606865    2.141213    2.279593
C        3.834594    1.671671    2.744425
C        4.926180    1.493028    1.890944
C        4.751812    1.780668    0.538436
C        3.536281    2.237145    0.027381
C        1.438572    2.298758    3.204064
C        6.235252    0.976859    2.408308
C        3.358958    2.468683   -1.441210
H       -3.467877    4.747931   -0.123921
H       -2.981198    4.803030   -1.800425
H       -2.381978    6.039334   -0.674425
H       -0.318952    5.836198   -0.009795
H        1.692312    6.199586    0.742645
H        2.936929    5.035097    0.242964
H        2.307552    4.975008    1.871187
H       -5.693121    1.030344    0.368066
H       -4.508918    1.250747   -3.745276
H       -3.114997    3.047202    1.714824
H       -2.600668    1.367668    1.760666
H       -4.285848    1.766844    2.092894
H       -7.218659    0.294054   -1.278422
H       -7.118353    1.088804   -2.852337
H       -6.421081   -0.507758   -2.634140
H       -2.417890    2.125848   -4.372489
H       -1.807185    3.430594   -3.342789
H       -1.123395    1.826852   -3.201873
H        3.938960    1.435512    3.803647
H        5.582218    1.624700   -0.150174
H        1.016761    3.309887    3.175591
H        0.615914    1.624118    2.924585
H        1.714220    2.073437    4.237318
H        6.147463   -0.049943    2.784957
H        6.614438    1.580302    3.239942
H        7.001250    0.972263    1.626971
H        4.295604    2.314375   -1.983502
H        2.992307    3.476356   -1.667329
H        2.619939    1.771728   -1.861168
140
7a.log
Mg        2.145774   -0.812573   -0.206895
Mg       -2.595009    0.974271   -0.917559
N        1.726848   -2.619664   -1.084003
N        4.133459   -0.916615   -0.657618
N       -4.439836    0.348175   -0.330706
N       -3.133849    2.921188   -1.021690
C        1.019934    0.315934    1.173677
C        2.140240   -0.785658    3.071135
C        1.066977    0.084760    2.519886
C        4.712612   -2.121407   -0.631262
C       -0.076107    1.090828    0.492611
H        0.292929    2.079061    0.173929
H       -0.907551    1.328558    1.187014
C        2.547769   -1.972271    2.437916
H        1.954245   -2.375304    1.616871
C       -4.381565    3.368185   -0.873800
C        4.013728   -3.340220   -0.728416
H        4.630882   -4.230248   -0.663279
C       -5.475577    1.180768   -0.162923
C        0.129528    0.651043    3.521706
C       -4.589386   -1.015930    0.057392
C        2.667428   -3.569236   -1.071056
C       -5.258385   -1.921384   -0.786435
C        0.464696   -2.931280   -1.665534
C        2.850432   -0.399979    4.221312
H        2.545217    0.504091    4.744019
C       -0.605675    0.335706   -0.752427
H       -0.610776   -0.743830   -0.543550
H        0.062506    0.480852   -1.619383
C       -4.137861   -2.806294    1.609191
H       -3.687257   -3.147126    2.541318
C        4.962331    0.225989   -0.852146
C        3.649472   -2.700195    2.883570
H        3.934699   -3.609047    2.358840
C       -3.998377   -1.463640    1.253148
C        0.306896   -2.796204   -3.056758
C       -5.460456    2.547239   -0.500031
H       -6.408751    3.060178   -0.380680
C        6.209457   -2.211995   -0.495262
H        6.719722   -1.787867   -1.366173
H        6.538481   -3.245184   -0.375243
H        6.548889   -1.629289    0.368089
C       -5.382815   -3.251793   -0.382726
H       -5.913764   -3.948356   -1.032155
C        5.282302    1.071880    0.222552
C        3.948111   -1.123473    4.671986
H        4.490416   -0.783785    5.551031
C       -0.384455   -0.163859    4.545667
H       -0.055604   -1.200206    4.601943
C        4.365420   -2.271325    3.997430
H        5.225774   -2.833823    4.349178
C        1.459989   -2.347792   -3.901045
H        1.770661   -1.329368   -3.632989
H        1.201280   -2.349052   -4.962820
H        2.351043   -2.972495   -3.765577
C       -4.832049   -3.717467    0.812594
C       -2.229195    4.244638    1.356975
H       -3.279251    4.557652    1.376490
H       -1.707184    4.783202    2.152283
H       -2.228312    3.178226    1.621860
C       -5.786858   -1.473189   -2.115244
H       -6.509128   -0.653416   -2.036210
H       -6.270436   -2.297263   -2.646415
H       -4.975993   -1.097815   -2.751931
C        5.409972    0.527349   -2.153151
C        4.782228    0.772603    1.600306
H        3.698603    0.936328    1.675278
H        5.259637    1.413680    2.346208
H        4.947327   -0.271194    1.891701
C        2.298113   -4.974549   -1.464783
H        1.404683   -5.315355   -0.931516
H        3.115214   -5.672161   -1.275808
H        2.048170   -5.022951   -2.530611
C        6.069112    2.199133   -0.025006
H        6.327680    2.846948    0.812403
C        6.534797    2.516180   -1.300378
C       -0.296496    1.988097    3.482075
H        0.117031    2.650633    2.724044
C        5.034849   -0.357633   -3.302831
H        5.444582   -1.370937   -3.207278
H        5.386277    0.054898   -4.251790
H        3.948365   -0.488687   -3.365227
C       -3.213442   -0.526042    2.119554
H       -2.221162   -0.315037    1.693047
H       -3.028208   -0.950696    3.109218
H       -3.710231    0.441724    2.251611
C       -0.628761   -3.281991   -0.857831
C        6.190709    1.664897   -2.352409
H        6.536954    1.893214   -3.360442
C       -2.050839    3.836684   -1.128077
C       -0.480512   -3.351463    0.631335
H        0.341645   -4.009913    0.937351
H       -1.400788   -3.708029    1.103634
H       -0.253703   -2.360543    1.057018
C       -0.940704   -3.052017   -3.623041
H       -1.056580   -2.955378   -4.702742
C       -1.570127    4.477134    0.031702
C       -1.727798    1.649357    5.400126
H       -2.443207    2.034690    6.121537
C       -1.302843    0.323144    5.468229
H       -1.689000   -0.333261    6.244359
C       -6.738209    0.667028    0.478028
H       -7.151709   -0.199769   -0.044503
H       -7.503521    1.442069    0.529902
H       -6.523766    0.326288    1.497260
C       -2.037772   -3.432750   -2.846514
C       -1.215065    2.478988    4.406400
H       -1.525414    3.520146    4.355185
C       -3.351090   -3.770459   -3.485952
H       -3.640053   -3.036242   -4.245533
H       -4.152373   -3.822083   -2.743410
H       -3.310992   -4.742719   -3.991299
C       -1.862637   -3.526767   -1.465156
H       -2.712203   -3.794145   -0.837726
C       -4.672276    4.827082   -1.103024
H       -4.161182    5.461379   -0.372016
H       -5.741301    5.037790   -1.051228
H       -4.298217    5.139329   -2.083770
C        7.353951    3.748063   -1.542197
H        6.736130    4.578873   -1.903538
H        8.127426    3.579705   -2.297693
H        7.846595    4.090852   -0.628109
C       -1.371817    3.977533   -2.348626
C       -0.236066    4.787689   -2.399848
H        0.286556    4.898123   -3.349594
C       -0.432675    5.276781   -0.066641
H       -0.056552    5.762912    0.833536
C       -4.919878   -5.163509    1.195291
H       -4.016229   -5.708565    0.893437
H       -5.767616   -5.660388    0.715814
H       -5.019448   -5.293294    2.276813
C        1.457892    6.333702   -1.353370
H        2.037327    6.141875   -2.260255
H        2.121456    6.189070   -0.495461
H        1.182837    7.394986   -1.363317
C        0.248841    5.451819   -1.273691
C       -1.851207    3.246121   -3.564839
H       -1.705217    2.160448   -3.465355
H       -1.306120    3.559087   -4.458765
H       -2.920861    3.398483   -3.743465
140
Int-1.log
Mg        2.263450   -0.338294   -0.952361
Mg       -2.112483    0.191861    0.440355
N        3.137610   -1.985511   -1.798319
N        4.066754    0.591502   -0.706907
N       -2.894571   -1.503172    1.239210
N       -3.916841    0.962127   -0.102365
C        0.265614    0.390028   -1.162154
C        0.636884    0.308194    1.307569
C       -0.110851    0.986424    0.214695
C        5.226194    0.150991   -1.191152
C       -0.519946    0.840486   -2.356944
H       -0.020308    0.998674   -3.313620
H       -1.343210    1.541498   -2.202923
C        0.987798   -1.070086    1.168372
H        0.577923   -1.647575    0.335109
C       -5.080349    0.351615    0.126114
C        5.387404   -1.089136   -1.838780
H        6.394214   -1.307831   -2.177992
C       -4.211642   -1.751162    1.273442
C       -0.217410    2.475875    0.297947
C       -2.026398   -2.462308    1.845229
C        4.432943   -2.083044   -2.111826
C       -1.562166   -3.567004    1.112757
C        2.246716   -3.032437   -2.162862
C        1.123946    0.934385    2.483050
H        0.990310    2.002858    2.610869
C       -0.733297   -0.549907   -1.861768
H       -1.745666   -0.772135   -1.480723
H       -0.376206   -1.405972   -2.432908
C       -0.749006   -3.186086    3.758443
H       -0.415782   -3.017637    4.782324
C        4.006565    1.830863   -0.008793
C        1.678547   -1.765513    2.166328
H        1.869025   -2.825304    2.025223
C       -1.602362   -2.255960    3.170469
C        1.494604   -2.888836   -3.347700
C       -5.201436   -0.905485    0.744838
H       -6.218157   -1.265870    0.855843
C        6.446723    1.024736   -1.075166
H        6.265193    1.998877   -1.542006
H        7.317489    0.568083   -1.547487
H        6.690018    1.236186   -0.029397
C       -0.693063   -4.465313    1.738089
H       -0.333919   -5.323767    1.168931
C        4.295283    1.875827    1.367459
C        1.808014    0.234031    3.464206
H        2.164848    0.775159    4.339000
C       -0.734815    3.110147    1.449535
H       -1.068081    2.492834    2.285147
C        2.084210   -1.129593    3.330049
H        2.617270   -1.672293    4.106001
C        1.712879   -1.694680   -4.226276
H        1.545130   -0.756031   -3.678503
H        1.035011   -1.701799   -5.083575
H        2.741081   -1.641302   -4.602220
C       -0.279270   -4.299826    3.059119
C       -4.069270    3.207893    1.655196
H       -5.072511    2.846938    1.915394
H       -3.902259    4.147388    2.187906
H       -3.370005    2.466973    2.061377
C       -1.957915   -3.770952   -0.318133
H       -1.804247   -4.809765   -0.623003
H       -1.348793   -3.154081   -0.993262
H       -3.002543   -3.503998   -0.506685
C        3.534098    2.972383   -0.676697
C        4.816642    0.660546    2.069725
H        4.217804   -0.226621    1.837130
H        4.807558    0.795605    3.154440
H        5.846976    0.422105    1.776551
C        4.919848   -3.319024   -2.819921
H        4.769802   -4.210155   -2.201155
H        5.979050   -3.249999   -3.070742
H        4.351814   -3.492918   -3.740250
C        4.069029    3.065778    2.058539
H        4.268550    3.092941    3.130347
C        3.569260    4.206106    1.426416
C        0.137997    3.334491   -0.760270
H        0.539242    2.908780   -1.671885
C        3.251510    2.917611   -2.147599
H        4.151040    2.689144   -2.732094
H        2.844905    3.866603   -2.508101
H        2.522473    2.131708   -2.392433
C       -2.033642   -1.028644    3.913177
H       -1.633934   -0.120885    3.436276
H       -1.662721   -1.035244    4.941002
H       -3.123064   -0.912223    3.938377
C        2.034154   -4.140794   -1.325273
C        3.331956    4.143232    0.054121
H        2.945326    5.022138   -0.460110
C       -3.916282    2.268724   -0.677534
C        2.838055   -4.335408   -0.075826
H        3.256059   -3.392561    0.287282
H        3.683057   -5.016036   -0.241014
H        2.229503   -4.777456    0.721116
C        0.544149   -3.853666   -3.672037
H       -0.037406   -3.730862   -4.585632
C       -3.906315    3.386430    0.176795
C       -0.473119    5.313379    0.497470
H       -0.570697    6.393592    0.571320
C       -0.846365    4.489681    1.559121
H       -1.249168    4.921855    2.473201
C       -4.697196   -3.015588    1.931539
H       -4.293948   -3.902916    1.432311
H       -5.785776   -3.078154    1.923269
H       -4.349590   -3.073716    2.968402
C        0.310818   -4.962392   -2.852932
C        0.005436    4.716825   -0.664336
H        0.298134    5.334736   -1.512204
C       -0.738001   -5.972008   -3.208697
H       -1.733586   -5.516155   -3.261057
H       -0.784641   -6.779663   -2.472774
H       -0.550903   -6.426646   -4.187480
C        1.066750   -5.083054   -1.689593
H        0.899514   -5.939311   -1.034726
C       -6.357389    1.038791   -0.275808
H       -6.456792    2.003312    0.233389
H       -7.233038    0.431602   -0.043551
H       -6.362326    1.265352   -1.346661
C        3.246798    5.443646    2.207232
H        3.961164    5.614928    3.018426
H        2.252043    5.370515    2.663690
H        3.236884    6.332703    1.570160
C       -3.843426    2.433683   -2.070559
C       -3.698244    3.725884   -2.581752
H       -3.621223    3.854749   -3.661156
C       -3.765715    4.655378   -0.378932
H       -3.730037    5.517420    0.286826
C        0.688990   -5.249750    3.695951
H        1.675754   -4.785524    3.823897
H        0.830206   -6.150186    3.091518
H        0.361172   -5.562416    4.692448
C       -3.416876    6.217896   -2.316976
H       -4.128665    6.945416   -1.913364
H       -3.507111    6.229900   -3.406414
H       -2.414836    6.586899   -2.066303
C       -3.639490    4.847084   -1.755856
C       -3.940126    1.253665   -2.990053
H       -3.307341    0.422955   -2.661663
H       -3.641215    1.521107   -4.006871
H       -4.963333    0.859895   -3.042969
103
Int-S1.log
Al        0.178194   -0.135596    0.111670
N        1.733394   -0.890761    0.962918
N       -1.095563   -1.265312    1.007692
C       -0.799739   -2.024371    2.075143
C       -2.461336   -1.257397    0.551079
C        2.979840   -0.860517    0.239161
C       -3.428976   -0.519755    1.258901
C        1.686932   -1.702637    2.029621
C       -1.655411    1.875453   -1.150688
C        3.301150   -1.952215   -0.588368
C        0.519909    0.623175   -1.602466
C       -0.242007    1.669269   -0.698307
C       -2.325087    0.941350   -1.965438
H       -1.799368    0.047097   -2.287499
C        3.827407    0.257219    0.343315
C       -2.782452   -1.981834   -0.614337
C       -3.695201    3.225400   -1.211031
H       -4.215100    4.133927   -0.914661
C        3.389975    1.481278    1.117680
H        2.318811    1.608005    0.907295
C       -3.101328    0.269331    2.515781
H       -2.151407   -0.102393    2.918105
C        0.578777    0.683086   -3.091865
H        0.481290   -0.239438   -3.666351
H        0.112857    1.541699   -3.574428
C        0.490385   -2.141838    2.607864
H        0.587617   -2.771245    3.484732
C        2.958707   -2.266603    2.593187
H        3.295945   -3.118741    1.992428
H        2.803007   -2.620789    3.613537
H        3.773282   -1.538641    2.578498
C       -4.109785   -1.979587   -1.042818
H       -4.383914   -2.532622   -1.936969
C        1.823543    0.921986   -2.301313
H        2.599087    0.157267   -2.307595
H        2.218257    1.937042   -2.266354
C        2.325237   -3.078809   -0.875290
H        1.477605   -3.001712   -0.181342
C       -4.735593   -0.521360    0.763874
H       -5.496373    0.061907    1.276754
C        0.831332    3.872939   -1.321165
H        0.696115    3.607209   -2.367980
C        0.418535    2.963899   -0.333138
C        5.047633    0.222214   -0.334547
H        5.718171    1.073529   -0.264888
C       -1.711076   -2.733467   -1.383256
H       -0.795723   -2.119659   -1.353601
C        0.547700    3.369222    1.002695
H        0.223857    2.679605    1.784239
C       -2.381919    3.030551   -0.799277
H       -1.906171    3.790002   -0.183613
C        1.064289    4.617017    1.344171
H        1.141624    4.902340    2.390968
C        1.483839    5.494175    0.346680
H        1.892065    6.467084    0.606711
C       -1.879537   -2.839626    2.727256
H       -2.584505   -2.208616    3.277499
H       -1.451551   -3.558796    3.426192
H       -2.471107   -3.376398    1.979856
C       -5.079258   -1.250970   -0.364942
H       -6.103570   -1.240574   -0.727334
C       -3.639029    1.135567   -2.375243
H       -4.116594    0.380037   -2.996494
C       -4.340860    2.278155   -2.001710
H       -5.366299    2.431128   -2.327092
C        4.529329   -1.935202   -1.255041
H        4.789223   -2.767886   -1.905600
C        5.407804   -0.870266   -1.114604
H        6.361860   -0.877456   -1.634318
C        1.369928    5.112705   -0.988734
H        1.684131    5.793091   -1.776480
C       -4.159506    0.086919    3.602687
H       -5.105322    0.566642    3.330375
H       -3.827555    0.545701    4.538940
H       -4.376214   -0.968749    3.800308
C        1.772738   -2.911451   -2.292787
H        1.267970   -1.945216   -2.403806
H        1.055157   -3.704436   -2.533373
H        2.579602   -2.955841   -3.033189
C       -2.893987    1.750741    2.212082
H       -2.049836    1.900439    1.533513
H       -2.697820    2.308837    3.134282
H       -3.776182    2.185492    1.729454
C        4.081413    2.757086    0.657595
H        5.140567    2.771521    0.940322
H        3.606209    3.626343    1.119585
H        4.017391    2.883541   -0.427665
C       -1.381509   -4.077473   -0.730761
H       -0.971535   -3.959793    0.277356
H       -0.640870   -4.626963   -1.322809
H       -2.278196   -4.704175   -0.659607
C        2.941613   -4.463552   -0.695607
H        3.746268   -4.643654   -1.416630
H        2.188278   -5.242631   -0.850973
H        3.363386   -4.601977    0.305287
C       -2.048989   -2.928005   -2.856485
H       -2.862768   -3.647807   -2.999604
H       -1.178057   -3.317285   -3.393112
H       -2.344237   -1.987970   -3.334139
C        3.529506    1.319941    2.631003
H        2.916184    0.502122    3.019509
H        3.211889    2.236957    3.139298
H        4.571624    1.127699    2.913156
83
Int-S2.log
Al        0.054016   -0.450220    0.081829
N        1.634104   -1.059726    0.965771
N       -1.166381   -1.581245    1.022303
C       -0.843874   -2.291462    2.110440
C       -2.518582   -1.572879    0.537930
C        2.861118   -0.796571    0.267197
C       -3.490948   -0.778183    1.173882
C        1.638189   -1.875837    2.025517
C        3.411093   -1.799095   -0.554843
C        0.136696    0.145727   -1.726037
C       -0.404205    1.239718   -0.755847
C        3.426921    0.490855    0.342716
C       -2.812400   -2.309506   -0.630087
C        2.788217    1.568533    1.197419
H        1.698851    1.442366    1.122613
C       -3.178845    0.093244    2.376105
H       -2.196054   -0.195699    2.767922
C       -0.077214    0.097991   -3.201580
H       -0.200879   -0.870492   -3.687104
H       -0.658537    0.895960   -3.661555
C        0.465378   -2.381486    2.606935
H        0.597673   -2.993433    3.491766
C        2.946352   -2.340189    2.593957
H        3.343272   -3.171482    1.999393
H        2.821744   -2.696650    3.617684
H        3.704098   -1.552851    2.570983
C       -4.117271   -2.261747   -1.123682
H       -4.368643   -2.823019   -2.018825
C        1.272330    0.459404   -2.661535
H        2.098118   -0.243570   -2.772792
H        1.577419    1.503004   -2.747607
C        2.730662   -3.138865   -0.772958
H        1.967285   -3.279732    0.003291
C       -4.779676   -0.761202    0.633352
H       -5.542531   -0.146624    1.106396
C        4.594166    0.737977   -0.382501
H        5.050904    1.722502   -0.336710
C       -1.742849   -3.139509   -1.316381
H       -0.812632   -2.553089   -1.285664
C       -1.914529   -3.051187    2.835712
H       -2.561580   -2.368240    3.397002
H       -1.483338   -3.763226    3.540211
H       -2.564639   -3.585521    2.136909
C       -5.096455   -1.499267   -0.497683
H       -6.104839   -1.472248   -0.901240
C        4.577432   -1.499092   -1.262951
H        5.013550   -2.256806   -1.910281
C        5.172485   -0.248230   -1.172409
H        6.078986   -0.034690   -1.731926
C       -4.200004   -0.082836    3.498893
H       -5.184803    0.298812    3.209020
H       -3.891208    0.471872    4.390194
H       -4.331360   -1.132810    3.781824
C        2.004163   -3.138375   -2.120287
H        1.265195   -2.330422   -2.168602
H        1.488432   -4.091019   -2.286696
H        2.713041   -2.993300   -2.943843
C       -3.084744    1.563097    1.964867
H       -2.297248    1.717420    1.221609
H       -2.866660    2.194994    2.832277
H       -4.031772    1.905875    1.532524
C        3.101498    2.980038    0.718225
H        4.149559    3.250305    0.890703
H        2.490408    3.706026    1.262293
H        2.894227    3.099176   -0.349589
C       -1.483045   -4.454127   -0.578848
H       -1.124392   -4.293655    0.442150
H       -0.723508   -5.045879   -1.101680
H       -2.395547   -5.059680   -0.524781
C        3.699844   -4.314845   -0.682263
H        4.429157   -4.301926   -1.499187
H        3.159104   -5.263883   -0.750134
H        4.263834   -4.314191    0.256642
C       -2.039031   -3.407654   -2.786286
H       -2.869876   -4.110804   -2.916968
H       -1.164038   -3.852587   -3.270248
H       -2.286161   -2.486648   -3.321843
C        3.164498    1.405290    2.670449
H        2.822211    0.447963    3.074539
H        2.714595    2.198006    3.276964
H        4.251363    1.458559    2.804516
H        0.144280    2.187998   -0.742981
H       -1.475808    1.428895   -0.893499
103
TS-1.log
Al        0.607209   -0.021241   -0.281693
N       -0.123893    1.667226   -1.072199
C       -1.719318   -2.114931    0.960841
N        2.451771    0.788910   -0.316463
C        3.429525    0.033974    0.411813
C       -0.633954   -1.452616    1.529870
C       -1.486890   -3.080729   -0.094739
C       -2.039714    2.819691   -0.064286
C       -1.544999    1.859113   -0.972236
C        2.861515    1.840649   -1.034777
C        5.138918   -1.658057    0.512381
H        5.761241   -2.400680    0.018174
C       -3.068221   -1.661887    1.332496
C       -2.530333   -3.633630   -0.876200
H       -3.557387   -3.352045   -0.666322
C       -3.418589    3.025954   -0.004607
H       -3.818914    3.762057    0.688095
C       -3.786575    1.320585   -1.657785
H       -4.476448    0.729357   -2.251784
C       -4.286699    2.294097   -0.804477
H       -5.358173    2.463144   -0.742078
C        4.233676   -0.913937   -0.249221
C       -4.113186   -2.568407    1.594082
H       -3.927843   -3.634182    1.486626
C       -5.357829   -2.128518    2.030460
H       -6.140130   -2.855402    2.234920
C        0.082784   -4.296679   -1.534009
H        1.110966   -4.550477   -1.782808
C        0.573953    2.626220   -1.702605
C        3.501481    0.207709    1.811160
C       -0.964757   -4.845446   -2.264312
H       -0.768160   -5.529293   -3.085393
C       -2.413918    1.076243   -1.758400
C       -4.576397    0.142352    1.976646
H       -4.746603    1.208401    2.113376
C       -0.164065   -3.430322   -0.471903
H        0.672245   -3.051035    0.105400
C        1.972565    2.666433   -1.734030
H        2.415536    3.476493   -2.302196
C        4.431895   -0.550761    2.524456
H        4.505913   -0.430719    3.601257
C       -3.332492   -0.296702    1.541246
H       -2.544613    0.424796    1.335284
C        2.568174    1.174645    2.517414
H        1.574003    1.040301    2.056551
C       -0.467118   -0.968379    2.915862
H       -0.079355    0.029647    3.108986
H       -1.192850   -1.296633    3.658054
C       -0.150556    3.741996   -2.403213
H       -1.007642    3.367570   -2.970274
H        0.521068    4.276223   -3.077243
H       -0.550691    4.466059   -1.685063
C       -2.276015   -4.500507   -1.925726
H       -3.108978   -4.901135   -2.498824
C       -5.600618   -0.769737    2.222557
H       -6.573898   -0.427727    2.563634
C        5.250049   -1.473161    1.882795
H        5.962841   -2.058911    2.456404
C       -2.932369   -1.023058   -3.087272
H       -3.470273   -1.413582   -2.218352
H       -2.457985   -1.872141   -3.587295
H       -3.666223   -0.597430   -3.781984
C       -1.880584    0.001138   -2.687195
H       -1.098025   -0.549468   -2.130348
C        0.502965   -1.976517    2.329093
H        0.438051   -3.010552    2.664205
H        1.524188   -1.643604    2.131571
C        2.412540    0.888207    4.005100
H        2.160394   -0.159598    4.195458
H        1.613579    1.507325    4.425412
H        3.326573    1.124906    4.561317
C        4.099937   -1.191115   -1.734538
H        3.546213   -0.361555   -2.191126
C       -1.113486    3.531782    0.905328
H       -0.129081    3.649281    0.433579
C        4.322200    2.184571   -1.094664
H        4.485345    3.130664   -1.612656
H        4.890204    1.405651   -1.614451
H        4.749610    2.251945   -0.089106
C       -0.913818    2.643122    2.132910
H       -1.861870    2.485352    2.661613
H       -0.198199    3.080104    2.838894
H       -0.545272    1.652594    1.839102
C        2.964869    2.636231    2.301557
H        3.991167    2.813676    2.643542
H        2.307753    3.301715    2.871905
H        2.899184    2.934615    1.251844
C       -1.220610    0.588025   -3.935898
H       -1.933804    1.204305   -4.496189
H       -0.882028   -0.212997   -4.600723
H       -0.351401    1.207754   -3.699353
C        3.275673   -2.458536   -1.959521
H        3.757024   -3.324881   -1.490364
H        3.163262   -2.672785   -3.027794
H        2.272237   -2.359547   -1.528877
C        5.450453   -1.289750   -2.439592
H        6.079530   -0.412890   -2.251884
H        5.312495   -1.380486   -3.521185
H        6.014674   -2.170164   -2.114273
C       -1.591533    4.920260    1.312003
H       -1.809364    5.550072    0.443350
H       -0.827580    5.424428    1.911254
H       -2.498255    4.877458    1.924577
103
TS-2.log
Al        0.084987   -0.113260    0.220003
N        0.663815    1.673630    0.701151
N        1.797265   -0.919253    0.639495
C        2.460633   -0.480752    1.717312
C        2.211857   -2.124732   -0.028268
C        0.286277    2.877568    0.015109
C        1.865116   -3.391671    0.481707
C        1.383659    1.793470    1.829649
C       -2.468801   -0.866530    0.983504
C        1.274932    3.531385   -0.754939
C       -1.023032   -1.268341   -0.900222
C       -2.371954   -1.217471   -0.384137
C       -1.244041   -0.691912    1.788277
H       -0.579176   -1.563029    1.765896
C       -1.019552    3.396156    0.091602
C        2.918378   -2.005643   -1.244825
C       -3.701986    0.136823    2.844794
H       -4.655023    0.461704    3.258914
C       -2.148270    2.710633    0.832561
H       -1.762897    1.791044    1.287109
C        1.056579   -3.588314    1.748450
H        0.980681   -2.621183    2.263362
C       -0.462814    0.218258   -1.954245
H       -1.230932    0.933912   -2.237825
H        0.557901    0.587474   -2.124128
C        2.155561    0.741369    2.345648
H        2.684519    0.945150    3.270169
C        1.358517    3.086163    2.591233
H        1.589918    3.946718    1.958468
H        2.051326    3.070395    3.433624
H        0.344897    3.253118    2.976437
C        3.277523   -3.170316   -1.925950
H        3.822214   -3.093334   -2.862177
C       -0.679174   -1.232269   -2.336160
H       -1.478210   -1.426942   -3.054099
H        0.234788   -1.763095   -2.616370
C        2.661960    2.949654   -0.957862
H        2.654493    1.921280   -0.577345
C        2.242707   -4.525895   -0.242207
H        1.966444   -5.506753    0.138681
C       -4.535800   -2.395025   -0.811185
H       -4.357314   -2.963504    0.099972
C       -3.580084   -1.438221   -1.199590
C       -1.293209    4.605334   -0.556130
H       -2.299104    5.015373   -0.491398
C        3.321164   -0.647930   -1.786938
H        2.512192    0.056540   -1.547132
C       -3.828795   -0.732419   -2.390659
H       -3.129855    0.037828   -2.708878
C       -3.690436   -0.473339    1.617651
H       -4.624991   -0.610969    1.080516
C       -4.965945   -0.976023   -3.154899
H       -5.129392   -0.409534   -4.068457
C       -5.899679   -1.924933   -2.747187
H       -6.789499   -2.112072   -3.341786
C        3.574005   -1.302632    2.295909
H        4.227975   -1.691908    1.510421
H        3.175447   -2.176096    2.823944
H        4.169567   -0.722594    3.001764
C        2.943962   -4.425128   -1.433333
H        3.225323   -5.319850   -1.981377
C       -1.331945   -0.111291    3.096007
H       -0.418755   -0.056573    3.689036
C       -2.512115    0.360654    3.597801
H       -2.563297    0.848366    4.566546
C        0.955243    4.744525   -1.366329
H        1.718729    5.264512   -1.941143
C       -0.316968    5.291131   -1.261873
H       -0.548663    6.237820   -1.741881
C       -5.679082   -2.630509   -1.565204
H       -6.397046   -3.377479   -1.235177
C        1.721471   -4.566080    2.717137
H        1.747701   -5.580416    2.305331
H        1.163496   -4.614880    3.657203
H        2.754073   -4.285209    2.949474
C        3.014348    2.894287   -2.443514
H        2.270590    2.325881   -3.012421
H        3.991606    2.423651   -2.594417
H        3.071286    3.894613   -2.885177
C       -0.359038   -4.062907    1.409055
H       -0.855331   -3.395894    0.695381
H       -0.978686   -4.124299    2.310071
H       -0.325267   -5.060649    0.956953
C       -3.269051    2.330656   -0.135585
H       -3.647371    3.210018   -0.669156
H       -4.106725    1.875940    0.400707
H       -2.926472    1.605222   -0.880514
C        4.580977   -0.135008   -1.084733
H        4.412305    0.042907   -0.017761
H        4.917950    0.810344   -1.523669
H        5.399720   -0.857073   -1.182742
C        3.734380    3.715694   -0.184139
H        3.762609    4.768856   -0.487150
H        4.726358    3.290015   -0.370944
H        3.561722    3.685360    0.895926
C        3.508569   -0.631844   -3.299405
H        4.386820   -1.208839   -3.608454
H        3.662414    0.391766   -3.651386
H        2.638214   -1.041069   -3.822043
C       -2.692230    3.579245    1.965494
H       -1.910298    3.854824    2.681217
H       -3.472585    3.041062    2.513392
H       -3.131690    4.508057    1.583632
140
TS-3.log
Mg        2.220596   -0.409137   -0.764330
Mg       -1.851236   -0.076115   -0.114464
N        3.113568   -2.031233   -1.605999
N        3.989055    0.601899   -0.575665
N       -2.670127   -1.538013    1.076879
N       -3.663804    0.885606   -0.425063
C        0.373398    0.641312   -1.070406
C        0.694980    0.590111    1.357899
C        0.069434    1.273309    0.201235
C        5.146149    0.191227   -1.094009
C       -0.281060    0.958635   -2.363146
H        0.373948    1.037599   -3.241775
H       -0.994808    1.794490   -2.374280
C        0.921529   -0.821435    1.318758
H        0.452320   -1.428111    0.537100
C       -4.828275    0.281917   -0.180431
C        5.328177   -1.052251   -1.728848
H        6.330343   -1.240474   -2.098280
C       -3.993193   -1.760682    1.094455
C       -0.290841    2.711517    0.327276
C       -1.865449   -2.478576    1.786820
C        4.402200   -2.082011   -1.960831
C       -1.382308   -3.615757    1.120082
C        2.264628   -3.119660   -1.950753
C        1.195179    1.244923    2.511616
H        1.134544    2.326082    2.574148
C       -0.986877   -0.367457   -2.120299
H       -2.035605   -0.325358   -2.454903
H       -0.484541   -1.247398   -2.517026
C       -0.764761   -3.187926    3.808520
H       -0.508449   -3.003789    4.852017
C        3.928072    1.850618    0.108045
C        1.554680   -1.507753    2.363138
H        1.647360   -2.588230    2.292919
C       -1.545555   -2.250343    3.135536
C        1.534176   -3.055473   -3.154071
C       -4.960090   -0.958602    0.468084
H       -5.978959   -1.316809    0.564093
C        6.341122    1.105498   -1.036355
H        6.110629    2.066915   -1.507856
H        7.206323    0.669834   -1.537606
H        6.619911    1.339273   -0.004461
C       -0.583950   -4.518945    1.826896
H       -0.209177   -5.401945    1.307803
C        4.296756    1.928582    1.461785
C        1.817833    0.555606    3.538045
H        2.201028    1.119266    4.386688
C       -0.811448    3.244867    1.523781
H       -1.054715    2.568669    2.340763
C        2.001439   -0.831385    3.486040
H        2.483695   -1.363234    4.301400
C        1.714537   -1.887593   -4.075827
H        1.555215   -0.931690   -3.559124
H        1.013899   -1.930022   -4.913388
H        2.731185   -1.841623   -4.484783
C       -0.267488   -4.328079    3.172286
C       -3.998479    2.876434    1.557220
H       -5.012065    2.502321    1.754398
H       -3.828581    3.735156    2.211881
H       -3.320343    2.071759    1.861900
C       -1.722769   -3.846463   -0.320177
H       -1.457655   -4.859821   -0.629334
H       -1.182090   -3.154492   -0.982761
H       -2.788667   -3.689776   -0.519052
C        3.391883    2.970792   -0.550986
C        4.863723    0.732726    2.162854
H        4.255102   -0.160680    1.984070
H        4.912867    0.894399    3.243038
H        5.877024    0.487396    1.820710
C        4.912135   -3.303978   -2.677470
H        4.764793   -4.205442   -2.073706
H        5.972527   -3.217095   -2.916867
H        4.357483   -3.473263   -3.606842
C        4.091387    3.130216    2.142415
H        4.356515    3.184029    3.198791
C        3.526013    4.244912    1.523643
C       -0.047297    3.636801   -0.706971
H        0.366694    3.286036   -1.646055
C        3.047544    2.889655   -2.006905
H        3.916138    2.617712   -2.618497
H        2.658702    3.842869   -2.375255
H        2.285911    2.123027   -2.206213
C       -1.998393   -0.991759    3.807379
H       -1.561447   -0.112230    3.314506
H       -1.692567   -0.967459    4.856330
H       -3.085470   -0.858436    3.760411
C        2.104072   -4.209382   -1.078941
C        3.199937    4.148260    0.169811
H        2.762730    5.007766   -0.336796
C       -3.715629    2.243217   -0.866841
C        2.877583   -4.283689    0.202004
H        3.025224   -3.292357    0.641944
H        3.881610   -4.700927    0.050946
H        2.371103   -4.918258    0.936082
C        0.664684   -4.096783   -3.472243
H        0.097765   -4.041824   -4.401381
C       -3.816661    3.248897    0.116965
C       -0.734379    5.503395    0.669862
H       -0.892508    6.570592    0.803348
C       -1.010518    4.608814    1.701252
H       -1.401151    4.971533    2.649971
C       -4.522714   -2.957008    1.843892
H       -4.084222   -3.888395    1.470459
H       -5.608071   -3.026719    1.765780
H       -4.253695   -2.905901    2.904263
C        0.502778   -5.202989   -2.633855
C       -0.271075    4.998250   -0.542650
H       -0.054318    5.673649   -1.368457
C       -0.457120   -6.298478   -2.986776
H       -1.487991   -5.928057   -3.033360
H       -0.432623   -7.107213   -2.251074
H       -0.237191   -6.734198   -3.967112
C        1.229927   -5.236102   -1.445454
H        1.108362   -6.085581   -0.772207
C       -6.109391    0.952831   -0.604034
H       -6.246018    1.909495   -0.089436
H       -6.977111    0.324515   -0.399517
H       -6.090168    1.189662   -1.673107
C        3.226802    5.495185    2.293457
H        3.477338    6.395285    1.723361
H        3.775235    5.531487    3.238864
H        2.157874    5.562369    2.530513
C       -3.665879    2.588589   -2.226389
C       -3.630067    3.944688   -2.571094
H       -3.581507    4.212580   -3.626755
C       -3.789660    4.582617   -0.274763
H       -3.842896    5.355105    0.492123
C        0.632268   -5.280089    3.900752
H        1.631299   -4.849204    4.049751
H        0.763600   -6.215694    3.349820
H        0.248451   -5.527135    4.895547
C       -3.574751    6.399916   -1.999191
H       -4.356809    7.002324   -1.525247
H       -3.653442    6.539504   -3.080762
H       -2.615279    6.827137   -1.681529
C       -3.670880    4.955358   -1.615892
C       -3.705474    1.555117   -3.314021
H       -2.722264    1.394069   -3.771692
H       -4.379994    1.867300   -4.117842
H       -4.048423    0.585406   -2.943305
103
TS-S1.log
Al       -0.192021   -0.077675    0.274273
N       -1.670904   -0.625100   -0.876669
N        1.127147   -1.240425   -0.606639
C        0.866719   -1.890729   -1.746141
C        2.434387   -1.368717   -0.014592
C       -2.974009   -0.940340   -0.327735
C        3.579051   -0.957113   -0.739316
C       -1.486472   -1.131861   -2.116698
C        1.842438    2.349524    0.373174
C       -3.161134   -2.254292    0.162551
C        0.425041    1.047283    1.907063
C        0.430920    1.930925    0.742508
C        2.974473    1.784066    0.991473
H        2.835689    0.946252    1.668985
C       -4.033921   -0.017599   -0.307319
C        2.549353   -1.838811    1.308517
C        3.353831    3.973652   -0.661464
H        3.480061    4.837449   -1.310089
C       -3.876856    1.425451   -0.725544
H       -2.850165    1.561079   -1.082657
C        3.575441   -0.508192   -2.192587
H        2.568601   -0.620597   -2.606678
C       -0.622483    1.025112    2.930513
H       -0.321118    0.624440    3.902791
H       -1.243035    1.919813    3.071364
C       -0.269290   -1.646641   -2.543018
H       -0.261467   -2.111552   -3.523786
C       -2.661120   -1.263089   -3.043175
H       -3.368381   -2.023131   -2.695022
H       -2.336776   -1.532634   -4.049640
H       -3.219275   -0.322718   -3.087285
C        3.805540   -1.822430    1.917900
H        3.899606   -2.183564    2.939075
C       -1.298060   -0.009601    2.015438
H       -1.372558   -1.001165    2.472691
H       -2.283118    0.360161    1.714895
C       -2.041984   -3.280946    0.214767
H       -1.084945   -2.760283    0.074259
C        4.809765   -0.965951   -0.079300
H        5.690558   -0.624690   -0.619329
C       -0.793945    4.002243    1.560047
H       -0.328121    3.866096    2.533074
C       -0.534976    3.069391    0.545655
C       -5.284104   -0.441756    0.153923
H       -6.106016    0.271343    0.163794
C        1.396977   -2.477264    2.056701
H        0.455314   -2.221108    1.552716
C       -1.094343    3.314750   -0.716050
H       -0.878895    2.613113   -1.523527
C        2.076068    3.453872   -0.468680
H        1.241919    3.946399   -0.957379
C       -1.862758    4.447461   -0.967662
H       -2.262520    4.621444   -1.964271
C       -2.115750    5.357076    0.057430
H       -2.716142    6.242968   -0.131058
C        1.737082   -3.017889   -2.226434
H        2.050846   -2.861897   -3.262155
H        1.139774   -3.936367   -2.214444
H        2.622817   -3.174966   -1.612531
C        4.929943   -1.372928    1.240818
H        5.898055   -1.357010    1.733808
C        4.249268    2.298697    0.789875
H        5.089838    1.830831    1.298817
C        4.454565    3.407384   -0.028371
H        5.449833    3.821456   -0.166042
C       -4.431383   -2.631697    0.601897
H       -4.588002   -3.646885    0.959060
C       -5.495275   -1.740081    0.589397
H       -6.478197   -2.053702    0.929614
C       -1.586326    5.123306    1.324305
H       -1.768256    5.833001    2.127533
C        4.529378   -1.360229   -3.034846
H        5.571497   -1.163873   -2.760898
H        4.425757   -1.114980   -4.096886
H        4.361073   -2.434447   -2.915827
C       -1.980745   -3.987511    1.566919
H       -1.839801   -3.277321    2.388904
H       -1.151707   -4.700145    1.586429
H       -2.893892   -4.554331    1.774167
C        3.939708    0.964507   -2.340717
H        3.227425    1.610213   -1.825076
H        3.956773    1.245753   -3.399231
H        4.930960    1.172951   -1.924590
C       -4.094149    2.347155    0.475246
H       -5.084533    2.184407    0.915199
H       -4.024047    3.397153    0.180772
H       -3.348176    2.179565    1.259345
C        1.541794   -3.999609    1.991516
H        1.466612   -4.367608    0.960750
H        0.770545   -4.496350    2.588354
H        2.516764   -4.311070    2.382541
C       -2.166417   -4.310657   -0.909740
H       -3.112237   -4.859545   -0.833340
H       -1.352870   -5.043189   -0.855229
H       -2.128157   -3.844972   -1.899340
C        1.282742   -1.990759    3.496697
H        2.111902   -2.351178    4.115092
H        0.358889   -2.360754    3.954958
H        1.276980   -0.897459    3.526904
C       -4.828022    1.810842   -1.857440
H       -4.726402    1.157075   -2.729904
H       -4.638469    2.838990   -2.182695
H       -5.874022    1.759966   -1.534362
83
TS-S2.log
Al        0.542682   -0.828950   -0.769045
N        1.980027   -0.826741    0.554926
N       -0.716015   -1.679615    0.435851
C       -0.292380   -2.619038    1.290487
C       -2.109738   -1.354254    0.389696
C        3.074740    0.067750    0.322514
C       -2.597615   -0.430351    1.339211
C        2.101793   -1.850818    1.403132
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H       -1.084775   -0.008033    4.442655
H       -1.374572   -1.550964    3.641127
C        3.866649   -1.509588   -2.753143
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H        4.581415   -0.832116   -3.234934
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H       -1.190555    2.138777    3.200497
H       -2.922167    1.868201    3.045157
C        1.658505    3.224342    1.923492
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H        0.733991    3.430783    2.471655
H        1.560631    3.661652    0.924316
C       -3.251449   -4.105830   -1.796225
H       -3.348301   -4.632194   -0.841277
H       -2.802230   -4.794360   -2.518627
H       -4.263920   -3.882833   -2.150217
C        5.513824   -2.330375   -1.049540
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H        5.503055   -3.342235   -1.466310
H        5.781576   -2.401972    0.009744
C       -2.312714   -2.111762   -3.007890
H       -3.305652   -1.804990   -3.357116
H       -1.871987   -2.758992   -3.773554
H       -1.694940   -1.210012   -2.932141
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H        3.076340    1.492274    3.688459
H       -0.116596    2.153795   -0.051763
H       -1.643743    1.284081   -0.665084
83
TS-S3.log
Al       -0.203330   -0.171972   -0.063148
N       -1.688600   -1.145381   -0.841919
N        1.137853   -1.357406   -0.738669
C        0.964040   -2.056430   -1.869183
C        2.415717   -1.434444   -0.079760
C       -2.991074   -1.107899   -0.235440
C        3.486807   -0.625831   -0.497318
C       -1.536757   -1.873508   -1.956114
C       -3.403324   -2.195525    0.562204
C        0.529053    1.263940    1.147967
C       -0.092375    1.798271   -0.106563
C       -3.823827    0.013550   -0.418673
C        2.552242   -2.331399    0.998369
C       -3.412146    1.204342   -1.261454
H       -2.336265    1.129173   -1.455419
C        3.332236    0.467989   -1.534470
H        2.325747    0.393414   -1.966616
C       -0.083527    1.485299    2.439945
H        0.521890    1.358609    3.338959
H       -0.803087    2.307829    2.546300
C       -0.283058   -2.198133   -2.493906
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C       -2.741572   -2.444951   -2.642956
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H       -2.502486   -2.740536   -3.665466
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C       -2.515729   -3.394292    0.839891
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H        5.559755   -0.170381   -0.180929
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H        1.828330   -3.343220   -3.358895
H        2.629939   -3.412559   -1.772487
C        4.893323   -1.711512    1.156052
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C       -5.511363   -1.060488    0.961569
H       -6.494769   -1.043333    1.422942
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H        5.371957    0.490315   -2.296950
H        4.177091    1.143132   -3.415383
H        4.313506   -0.604466   -3.184385
C       -2.132342   -3.442544    2.318642
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H       -1.479867   -4.298780    2.522980
H       -3.021304   -3.548421    2.950494
C        3.449671    1.832340   -0.851624
H        2.761204    1.904105   -0.004049
H        3.232281    2.642895   -1.555571
H        4.467925    1.983963   -0.474461
C       -3.650559    2.522450   -0.527766
H       -4.719114    2.730978   -0.402250
H       -3.220255    3.356528   -1.090574
H       -3.192165    2.518739    0.466159
C        1.157795   -4.419788    0.702658
H        0.922878   -4.215701   -0.346937
H        0.327337   -5.004365    1.116202
H        2.054194   -5.050178    0.732492
C       -3.176766   -4.712015    0.436304
H       -4.067499   -4.911170    1.042414
H       -2.488284   -5.550438    0.583813
H       -3.490943   -4.718916   -0.611912
C        1.473096   -3.452403    2.995171
H        2.263998   -4.181083    3.203214
H        0.538070   -3.887302    3.359589
H        1.682519   -2.554620    3.584649
C       -4.137703    1.208915   -2.607163
H       -3.916674    0.314321   -3.197859
H       -3.843920    2.078584   -3.203608
H       -5.224291    1.253088   -2.467746
H        0.673570    2.190547   -0.779719
H       -0.949637    2.488302   -0.038937
83
TS-S4.log
Al        5.751877    6.409351    4.159532
N        6.002307    5.005603    5.459292
N        4.820541    5.313693    2.884037
C        4.067587    4.270903    3.281503
C        4.814470    5.637475    1.485666
C        7.002716    5.148994    6.477240
C        3.902501    6.573447    0.969522
C        5.164889    3.955524    5.522821
C        8.340542    4.861839    6.149663
C        7.032137    7.900734    4.163726
C        7.893526    8.186330    5.220499
C        6.642687    5.646894    7.744617
C        5.783123    5.014424    0.668549
C        5.244846    6.167445    8.015660
H        4.549862    5.675889    7.322980
C        2.864860    7.254236    1.840759
H        2.818222    6.711152    2.794079
C        7.639370    7.085358    2.691325
H        8.685249    6.815947    2.804797
H        7.092598    6.554492    1.908500
C        4.193553    3.685738    4.550823
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C        5.283699    2.993613    6.667393
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C        7.644204    5.775030    8.707458
H        7.390049    6.162202    9.691091
C        6.790681    4.037121    1.250820
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C        3.033451    3.713236    2.349220
H        2.557394    2.829600    2.776115
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H        2.255955    4.462915    2.155529
C        4.906872    6.261704   -1.219027
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C        9.307436    5.007487    7.147437
H       10.347004    4.791383    6.917478
C        8.963716    5.443174    8.420076
H        9.729395    5.549751    9.183473
C        1.472732    7.214331    1.214218
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H        0.727570    7.612969    1.909167
H        1.173739    6.195942    0.944251
C       10.127589    4.820058    4.357026
H       10.296549    5.884627    4.549936
H       10.290632    4.636086    3.289852
H       10.887417    4.246749    4.900183
C        3.274168    8.692238    2.157867
H        4.215651    8.723753    2.719344
H        2.510440    9.191913    2.762655
H        3.409441    9.273116    1.238160
C        5.202856    7.667562    7.711644
H        5.840176    8.214895    8.415739
H        4.184414    8.059643    7.802180
H        5.581430    7.900550    6.708117
C        6.293592    2.592006    1.187801
H        5.395736    2.437132    1.792786
H        7.060219    1.905501    1.562383
H        6.061629    2.301608    0.156404
C        8.474082    2.925810    4.537804
H        9.058665    2.327853    5.246743
H        8.771471    2.625615    3.526021
H        7.418452    2.658317    4.659394
C        8.165458    4.150846    0.599211
H        8.162659    3.784991   -0.433563
H        8.893098    3.543707    1.147961
H        8.525408    5.184712    0.589805
C        4.753437    5.885034    9.431029
H        4.819186    4.821403    9.684592
H        3.709997    6.194529    9.542783
H        5.330620    6.437430   10.179990
H        8.377593    9.160048    5.233739
H        7.982514    7.579688    6.113750
82
TS-S5.log
Al        0.047100    0.102870    0.125663
N       -1.345068   -1.284012    0.569287
N       -1.169974    1.532588    0.846606
C       -1.729852    1.275779    2.036675
C       -1.213504    2.869232    0.345868
C       -1.390875   -2.462793   -0.231012
C       -0.165455    3.770766    0.617759
C       -1.902810   -1.222629    1.774597
C       -2.436195   -2.626803   -1.167624
C        0.838585   -0.413668   -1.950388
C       -0.335113   -3.396635   -0.154131
C       -2.313502    3.255563   -0.453205
C        0.733689   -3.337569    0.922545
H        0.549485   -2.452308    1.544235
C        1.047035    3.379812    1.439145
H        0.860542    2.389589    1.875850
C       -0.923067    0.497142   -2.049434
H       -1.877683    0.006933   -1.884592
H       -0.891415    1.579321   -1.920273
C       -1.947914   -0.024711    2.517825
H       -2.361903   -0.102303    3.517613
C       -2.479999   -2.446232    2.426729
H       -1.827952   -2.749695    3.254646
H       -2.559437   -3.290078    1.739013
H       -3.463114   -2.242130    2.858910
C       -2.356584    4.564067   -0.938490
H       -3.203962    4.878930   -1.542997
C       -0.019229   -0.061056   -3.107868
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H        0.394394    0.662853   -3.812010
C       -3.654735   -1.721796   -1.166371
H       -3.384322   -0.799376   -0.635190
C       -0.247237    5.063764    0.092804
H        0.559394    5.766080    0.294650
C       -0.312622   -4.450913   -1.072071
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H       -3.029386    1.275381   -0.615404
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H       -1.229910    2.954891    3.262626
H       -2.672025    2.073632    3.804310
C       -1.334346    5.466619   -0.669748
H       -1.383628    6.479363   -1.060375
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H        1.587803    5.352299    2.203306
H        2.139516    4.010433    3.204418
H        0.435295    4.490020    3.222379
C       -4.132378   -1.343656   -2.565671
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H       -4.975759   -0.648305   -2.501169
H       -4.485374   -2.217265   -3.124052
C        2.280026    3.254146    0.544968
H        2.122683    2.508404   -0.242786
H        3.154185    2.941034    1.124919
H        2.515814    4.210777    0.063489
C        2.138586   -3.192964    0.342158
H        2.379492   -4.016921   -0.339760
H        2.886245   -3.195465    1.141631
H        2.251453   -2.249921   -0.202476
C       -4.622632    2.434921    0.174644
H       -4.344467    2.243243    1.215093
H       -5.415583    1.724829   -0.088460
H       -5.047487    3.444169    0.120162
C       -4.801321   -2.373388   -0.389798
H       -5.116217   -3.304967   -0.874184
H       -5.670499   -1.708287   -0.346818
H       -4.514092   -2.617439    0.636438
C       -3.892132    2.379129   -2.224320
H       -4.362032    3.343838   -2.444703
H       -4.636235    1.606474   -2.441195
H       -3.056065    2.242974   -2.918367
C        0.653034   -4.574615    1.819102
H       -0.346275   -4.703391    2.246742
H        1.368656   -4.503016    2.644379
H        0.887775   -5.487039    1.258973
H        1.821938    0.045498   -1.887241
H        0.846003   -1.475790   -1.704601
