134
TS3-3	Energy: -3275858.7306486
P          1.35128       -1.43615        0.20624
C          1.30245        0.37353       -0.59644
C          2.07351        1.33476        0.00259
C          2.33110        1.30750        1.46970
C          3.21020        0.35335        2.03948
C          3.45075        0.39749        3.42526
H          4.11160       -0.35199        3.86623
C          2.83410        1.34610        4.23977
H          3.02028        1.34300        5.31654
C          1.97177        2.29136        3.67389
H          1.47151        3.03336        4.30086
C          1.74163        2.27674        2.29875
H          1.07475        3.01340        1.85082
C          3.89785       -0.67805        1.21490
C          3.19079       -1.54965        0.35399
C          3.87538       -2.53348       -0.37044
H          3.31954       -3.23476       -0.99426
C          5.26442       -2.64745       -0.26438
H          5.78529       -3.42101       -0.83381
C          5.97454       -1.78401        0.57251
H          7.06132       -1.86539        0.65571
C          5.29248       -0.81435        1.31099
H          5.84609       -0.13454        1.96341
C          0.88276       -2.06137        1.87573
C          0.54691       -1.23950        2.95930
H          0.57062       -0.15604        2.85477
C          0.18910       -1.80677        4.18373
H         -0.06842       -1.15609        5.02341
C          0.15966       -3.19719        4.33189
H         -0.13037       -3.64113        5.28751
C          0.50997       -4.01807        3.25433
H          0.49813       -5.10530        3.36338
C          0.87951       -3.45891        2.02756
H          1.16547       -4.11331        1.19994
C          1.14635        0.25792       -2.11037
C          2.38659       -0.23779       -2.87011
H          0.84791        1.24557       -2.48984
H          0.31843       -0.42644       -2.34807
C          2.19617       -0.19074       -4.38646
H          3.26664        0.36183       -2.58365
H          2.60306       -1.27146       -2.56279
C          3.39283       -0.75701       -5.15034
H          1.28896       -0.76088       -4.65099
H          2.00866        0.85351       -4.70025
H          3.24238       -0.70467       -6.24047
H          4.31805       -0.20560       -4.91090
H          3.55987       -1.81426       -4.88613
C          2.74937        2.46150       -0.74071
C          4.28586        2.39300       -0.68209
H          2.42396        3.41895       -0.29692
H          2.42324        2.48881       -1.78829
C          4.95432        3.51808       -1.47456
H          4.61693        2.43339        0.37019
H          4.62571        1.41490       -1.06407
C          6.48097        3.46998       -1.40923
H          4.62472        3.46383       -2.52830
H          4.59226        4.49218       -1.09755
H          6.94034        4.28499       -1.99122
H          6.83728        3.55864       -0.36911
H          6.86491        2.51579       -1.80725
Ni        -0.57253        0.08542        0.00844
P         -1.54637        2.17344       -0.02651
C         -0.64474        3.62497       -0.71824
C         -1.98328        2.66816        1.69892
C         -3.22750        2.25187       -0.79758
C         -0.31327        3.59353       -2.08699
C         -0.15180        4.68616        0.06026
C         -1.63491        1.80879        2.74917
C         -2.70878        3.83809        1.98658
C         -4.20650        1.41566       -0.22685
C         -3.56823        3.01555       -1.92530
C          0.47196        4.59392       -2.66133
H         -0.66768        2.76976       -2.71136
C          0.64934        5.68016       -0.51176
H         -0.38921        4.74382        1.12364
C         -1.97675        2.11802        4.06937
H         -1.10503        0.88396        2.52268
C         -3.04543        4.15185        3.30453
H         -3.01525        4.50137        1.17385
C         -5.48636        1.33926       -0.77692
H         -3.96019        0.81245        0.64884
C         -4.84990        2.92911       -2.47999
H         -2.84163        3.69242       -2.37629
C          0.96418        5.63920       -1.87240
H          0.71363        4.54772       -3.72619
H          1.02892        6.49177        0.11426
C         -2.67685        3.29385        4.34932
H         -1.69638        1.43479        4.87495
H         -3.60553        5.06562        3.51908
C         -5.81130        2.08817       -1.91305
H         -6.23121        0.68251       -0.32046
H         -5.09705        3.53030       -3.35882
H          1.59199        6.41538       -2.31647
H         -2.94638        3.54038        5.37952
H         -6.81044        2.01998       -2.35017
O          0.96800       -2.46698       -0.88291
Al         0.29324       -3.96276       -1.72892
C          0.37570       -3.50902       -3.65417
C         -1.42793       -4.49020       -0.91055
Cl         1.83001       -5.45458       -1.16760
H          0.06606       -4.35407       -4.29453
H         -0.27492       -2.65535       -3.92136
H          1.40317       -3.23767       -3.95570
H         -2.25663       -3.81620       -1.18188
H         -1.71364       -5.50949       -1.22675
H         -1.36766       -4.50174        0.19192
C         -2.03853       -1.00782       -0.71682
C         -1.99114       -1.32340        0.49148
C         -2.48365       -0.91218       -2.11770
C         -3.87626       -1.51682       -2.35766
H         -1.74263       -1.41359       -2.76381
H         -2.48156        0.14990       -2.41872
C         -4.41049       -1.21775       -3.75901
H         -3.82990       -2.60622       -2.19199
H         -4.57401       -1.11660       -1.60538
C         -5.80133       -1.80386       -4.00127
H         -4.44100       -0.12223       -3.90235
H         -3.70220       -1.60752       -4.51240
H         -6.16813       -1.57769       -5.01535
H         -5.79866       -2.90022       -3.88247
H         -6.53162       -1.39591       -3.28183
C         -2.44159       -2.00513        1.71845
C         -3.84024       -2.62049        1.56182
H         -2.42910       -1.29788        2.56587
H         -1.72165       -2.79378        1.98457
C         -4.30834       -3.34553        2.82491
H         -4.56229       -1.82817        1.29265
H         -3.82061       -3.32318        0.71197
C         -5.69507       -3.97208        2.67680
H         -3.57124       -4.12709        3.08315
H         -4.30666       -2.63788        3.67463
H         -6.00856       -4.49097        3.59688
H         -6.45603       -3.20645        2.44866
H         -5.71162       -4.70725        1.85505
134
TS3-3'	Energy: -3275855.8062348
P         -1.45031       -0.68997       -0.56313
C         -1.38840        0.83477        0.70819
C         -2.14347        1.92232        0.36254
C         -2.23227        2.37692       -1.05493
C         -2.99961        1.68852       -2.02284
C         -3.03235        2.17492       -3.34220
H         -3.60974        1.62674       -4.08998
C         -2.31670        3.31253       -3.70863
H         -2.33769        3.65996       -4.74446
C         -1.56912        4.00325       -2.74734
H         -1.00404        4.89676       -3.02432
C         -1.54075        3.54233       -1.43178
H         -0.95112        4.07206       -0.68173
C         -3.81377        0.51082       -1.63226
C         -3.27214       -0.57313       -0.90154
C         -4.12230       -1.58244       -0.43507
H         -3.72009       -2.40672        0.14640
C         -5.49000       -1.55443       -0.71712
H         -6.12939       -2.36036       -0.35006
C         -6.02165       -0.51510       -1.48154
H         -7.08850       -0.49110       -1.71742
C         -5.18631        0.50973       -1.92954
H         -5.60424        1.34976       -2.48970
C         -0.74110       -0.62543       -2.25800
C         -0.15644        0.51710       -2.82623
H         -0.11854        1.44826       -2.26709
C          0.37230        0.46440       -4.11684
H          0.82229        1.36166       -4.54855
C          0.31534       -0.72286       -4.85451
H          0.72979       -0.76123       -5.86531
C         -0.28349       -1.85596       -4.29618
H         -0.34202       -2.78741       -4.86429
C         -0.81250       -1.81447       -3.00395
H         -1.29642       -2.70489       -2.59831
C         -1.22818        0.37515        2.15055
C         -2.39037       -0.45025        2.72287
H         -1.06051        1.26898        2.77083
H         -0.30136       -0.21909        2.25608
C         -2.19646       -0.79930        4.19919
H         -3.33033        0.11209        2.59096
H         -2.50304       -1.37615        2.14042
C         -3.34666       -1.63197        4.76601
H         -1.24515       -1.34733        4.31677
H         -2.08208        0.13269        4.78355
H         -3.18986       -1.86926        5.83046
H         -4.30625       -1.09443        4.68049
H         -3.44964       -2.58260        4.21858
C         -2.96179        2.73543        1.34170
C         -4.47351        2.49003        1.16224
H         -2.76382        3.81100        1.18162
H         -2.68018        2.51336        2.38132
C         -5.33143        3.24632        2.17772
H         -4.76957        2.77644        0.13890
H         -4.67626        1.40794        1.23526
C         -6.82867        3.00320        1.98417
H         -5.03476        2.94643        3.19959
H         -5.11514        4.32809        2.10610
H         -7.43008        3.54875        2.72876
H         -7.15737        3.32858        0.98293
H         -7.07068        1.93120        2.07560
Ni         0.57845        0.45897        0.26394
P          2.21504       -1.04910        0.54032
C          2.75922       -2.26262       -0.73142
C          2.15085       -2.02694        2.11153
C          3.77349       -0.08024        0.83179
C          2.49743       -1.95879       -2.07576
C          3.45375       -3.44220       -0.41870
C          0.91724       -2.53980        2.54030
C          3.30033       -2.29652        2.87746
C          3.76744        0.86620        1.87290
C          4.93473       -0.22697        0.06073
C          2.93209       -2.81395       -3.09232
H          1.94191       -1.05649       -2.33161
C          3.88196       -4.29770       -1.43492
H          3.64879       -3.70557        0.62200
C          0.83148       -3.31020        3.70317
H          0.02228       -2.34137        1.95323
C          3.21227       -3.06375        4.04164
H          4.27087       -1.90556        2.56682
C          4.90258        1.62658        2.15296
H          2.86339        0.99968        2.47206
C          6.06982        0.54829        0.33108
H          4.96091       -0.95252       -0.75433
C          3.62350       -3.98549       -2.77399
H          2.71025       -2.56542       -4.13224
H          4.40907       -5.22005       -1.17870
C          1.97760       -3.57287        4.45752
H         -0.13600       -3.71148        4.01159
H          4.11420       -3.26518        4.62552
C          6.06016        1.47064        1.37967
H          4.88306        2.34988        2.97221
H          6.96614        0.42431       -0.28195
H          3.95222       -4.66167       -3.56735
H          1.90998       -4.17443        5.36756
H          6.94827        2.07102        1.59229
O         -1.27281       -2.10916        0.06263
Al        -1.45124       -3.97809        0.14833
C         -2.40726       -4.27120        1.86279
C          0.31092       -4.80138       -0.14759
Cl        -2.76654       -4.48421       -1.55201
H         -2.43687       -5.34662        2.11432
H         -1.92187       -3.75885        2.71137
H         -3.45596       -3.92541        1.84050
H          1.02752       -4.63336        0.67276
H          0.19155       -5.89470       -0.25660
H          0.78421       -4.43744       -1.07496
C          1.66130        1.99394       -0.43300
C          1.08681        2.40058        0.60029
C          2.62904        2.02353       -1.54735
C          3.79707        2.98613       -1.29181
H          2.10363        2.29765       -2.47917
H          3.01852        1.00767       -1.72287
C          4.86895        2.92555       -2.38058
H          3.40626        4.01527       -1.19920
H          4.24892        2.73844       -0.31955
C          6.05567        3.84606       -2.09550
H          5.22459        1.88324       -2.47019
H          4.42070        3.17968       -3.35878
H          6.81949        3.78536       -2.88722
H          5.73577        4.89895       -2.01868
H          6.53767        3.57740       -1.14062
C          0.69937        3.34885        1.65469
C          1.27282        4.75876        1.44352
H          1.02279        2.95835        2.63716
H         -0.40121        3.39740        1.71056
C          0.84527        5.74828        2.52911
H          2.37415        4.69549        1.40077
H          0.95483        5.13025        0.45268
C          1.41222        7.15261        2.31927
H         -0.25885        5.79313        2.56348
H          1.16034        5.36286        3.51599
H          1.08949        7.84459        3.11328
H          2.51507        7.13957        2.31406
H          1.08400        7.57408        1.35425
122
TS3-3-PhH	Energy: -3130191.5332841
P         -1.33403       -1.24604        0.05420
C         -1.10454        1.62786        0.40489
C         -2.08688        1.93611       -0.46946
C         -2.03394        1.40269       -1.87436
C         -2.90515        0.34666       -2.23620
C         -2.95330       -0.10806       -3.56218
H         -3.62575       -0.93160       -3.81357
C         -2.12007        0.44231       -4.53646
H         -2.15444        0.06811       -5.56249
C         -1.22815        1.45762       -4.18145
H         -0.56180        1.89200       -4.93142
C         -1.19428        1.93462       -2.86771
H         -0.50985        2.74373       -2.61849
C         -3.74725       -0.28775       -1.18814
C         -3.15630       -0.91442       -0.06753
C         -3.97700       -1.43916        0.94104
H         -3.51084       -1.92186        1.80067
C         -5.36963       -1.36011        0.84042
H         -5.99361       -1.76699        1.63999
C         -5.95655       -0.77279       -0.28224
H         -7.04427       -0.71508       -0.37075
C         -5.14526       -0.24191       -1.28862
H         -5.59409        0.24448       -2.15832
C         -1.13224       -2.42207       -1.35377
C         -1.53930       -3.75825       -1.20923
H         -1.99719       -4.08604       -0.27312
C         -1.33602       -4.66531       -2.25065
H         -1.64564       -5.70680       -2.13139
C         -0.72906       -4.24456       -3.44153
H         -0.56178       -4.95956       -4.25135
C         -0.33424       -2.91285       -3.59129
H          0.14545       -2.57727       -4.51370
C         -0.53696       -2.00431       -2.54901
H         -0.23103       -0.96405       -2.66671
C         -1.07770        2.02628        1.86326
C         -1.61318        0.93840        2.80854
H         -1.65280        2.95874        2.00945
H         -0.04102        2.25518        2.16322
C         -1.69521        1.39087        4.26639
H         -2.60893        0.61573        2.46681
H         -0.97272        0.04570        2.74522
C         -2.28651        0.31824        5.18211
H         -0.68347        1.66523        4.61810
H         -2.29934        2.31603        4.32947
H         -2.33889        0.66090        6.22833
H         -3.30966        0.05302        4.86489
H         -1.67813       -0.59881        5.14987
C         -3.29873        2.81845       -0.15835
C         -4.24675        2.38476        0.97325
H         -3.89003        2.90265       -1.08466
H         -2.94117        3.84536        0.05352
C         -5.59577        3.10536        0.92789
H         -4.42022        1.30241        0.91666
H         -3.77901        2.56548        1.95370
C         -6.53103        2.67438        2.05819
H         -5.43623        4.19893        0.96698
H         -6.07755        2.90418       -0.04657
H         -7.50220        3.19254        2.00714
H         -6.72363        1.58936        2.01351
H         -6.08831        2.88813        3.04563
Ni         0.31670        0.30875       -0.01758
P          1.86868       -1.36369        0.11858
C          3.17043       -0.85485        1.32217
C          2.69878       -1.68479       -1.50485
C          2.74230       -0.22883        2.50254
C          4.53488       -1.12761        1.14611
C          2.51291       -0.81259       -2.59018
C          3.44580       -2.85794       -1.70555
C          3.66024        0.09668        3.50336
H          1.68504       -0.00720        2.65198
C          5.45633       -0.77426        2.13680
H          4.88771       -1.60357        0.22856
C          3.07348       -1.09391       -3.83761
H          1.90824        0.08740       -2.46312
C          4.01150       -3.13824       -2.95250
H          3.57608       -3.56946       -0.88795
C          5.02047       -0.16881        3.32016
H          3.30590        0.56119        4.42634
H          6.51940       -0.97669        1.98351
C          3.82705       -2.25712       -4.02220
H          2.91117       -0.40534       -4.67087
H          4.59086       -4.05478       -3.09012
H          5.74155        0.09573        4.09768
H          4.26236       -2.48124       -4.99943
O         -1.29334       -2.14085        1.36518
Al        -0.00817       -3.13281        2.17386
C         -0.64490       -4.96806        2.48168
Cl         0.47412       -2.09579        4.04304
H         -1.57312       -4.97347        3.08057
H         -0.86181       -5.49829        1.53655
H          0.09333       -5.57687        3.03326
C          0.84327        2.32223       -0.32917
C          1.84781        1.55275       -0.37413
C          0.45433        3.76004       -0.40189
C          1.47202        4.58978       -1.19705
H          0.36316        4.15504        0.62518
H         -0.54392        3.87512       -0.84451
C          1.07235        6.06392       -1.29853
H          2.46910        4.51018       -0.73412
H          1.57319        4.16201       -2.21092
C          2.07501        6.90143       -2.09267
H          0.07248        6.13833       -1.76329
H          0.96241        6.47968       -0.28056
H          1.76555        7.95692       -2.15124
H          3.07516        6.87094       -1.62870
H          2.17906        6.52542       -3.12438
C          3.32239        1.64187       -0.61049
C          4.07538        2.37831        0.50673
H          3.46074        2.18073       -1.56521
H          3.78367        0.65919       -0.75582
C          5.57808        2.47288        0.23542
H          3.65430        3.39037        0.63618
H          3.90755        1.85499        1.45789
C          6.34485        3.12915        1.38332
H          5.97284        1.45584        0.06439
H          5.75080        3.03140       -0.70307
H          7.42355        3.19392        1.16851
H          5.97968        4.15224        1.57545
H          6.21984        2.55246        2.31464
C          1.44881       -3.00766        0.78073
H          2.38694       -3.47302        1.12408
H          1.05548       -3.61075       -0.05477
134
TS3-2	Energy: -3275855.3796037
P         -0.90216       -1.32857       -0.02239
C         -1.26529        1.61434        0.38458
C         -2.03797        1.90947       -0.70715
C         -1.60334        1.51386       -2.08756
C         -2.04365        0.28322       -2.65083
C         -1.72791       -0.00270       -3.99032
H         -2.08096       -0.94269       -4.42107
C         -0.98434        0.88020       -4.77506
H         -0.76145        0.63335       -5.81584
C         -0.52834        2.07494       -4.21744
H          0.06142        2.77628       -4.81287
C         -0.84312        2.38022       -2.89018
H         -0.50846        3.33037       -2.47311
C         -2.94591       -0.65345       -1.90896
C         -2.62032       -1.27703       -0.68305
C         -3.58481       -2.04131       -0.00777
H         -3.34235       -2.48978        0.95775
C         -4.85661       -2.22558       -0.55121
H         -5.59801       -2.81084       -0.00200
C         -5.16279       -1.67809       -1.79989
H         -6.14739       -1.83524       -2.24756
C         -4.21389       -0.90366       -2.46658
H         -4.47003       -0.43558       -3.42010
C         -0.32705       -2.90603       -0.79340
C          0.45507       -3.77738       -0.02159
H          0.71249       -3.51337        1.00150
C          0.87869       -5.00219       -0.54503
H          1.46997       -5.67659        0.07962
C          0.53442       -5.36434       -1.84914
H          0.85843       -6.32500       -2.25796
C         -0.22556       -4.48887       -2.63265
H         -0.48939       -4.75916       -3.65802
C         -0.65419       -3.26819       -2.11009
H         -1.25742       -2.60342       -2.72920
C         -1.76934        1.72924        1.81742
C         -3.07716        0.99387        2.14317
H         -1.88423        2.79613        2.09225
H         -0.97869        1.34603        2.47914
C         -3.54963        1.23766        3.57967
H         -3.87522        1.30750        1.45511
H         -2.94560       -0.08425        1.98407
C         -4.95092        0.68402        3.83874
H         -2.83544        0.77430        4.28074
H         -3.53334        2.32409        3.79153
H         -5.27001        0.86277        4.87841
H         -5.69407        1.15768        3.17316
H         -4.97224       -0.40139        3.66182
C         -3.31245        2.72785       -0.63403
C         -4.61834        2.05432       -1.07728
H         -3.14840        3.61001       -1.28494
H         -3.43453        3.12385        0.38440
C         -5.84917        2.93248       -0.84752
H         -4.55010        1.79041       -2.14490
H         -4.74285        1.10201       -0.53882
C         -7.14401        2.26100       -1.30674
H         -5.92096        3.17996        0.22742
H         -5.71903        3.89712       -1.37211
H         -8.02324        2.89864       -1.12213
H         -7.11358        2.03526       -2.38615
H         -7.30209        1.30690       -0.77696
Ni         0.38233        0.47790        0.04804
P          2.30815       -0.42750       -0.63514
C          3.43830        0.94223       -1.17884
C          2.25047       -1.44658       -2.17126
C          3.18697       -1.39736        0.64404
C          4.79710        1.03793       -0.84723
C          2.85186        1.97522       -1.93251
C          1.60097       -0.87801       -3.27937
C          2.82146       -2.72033       -2.29617
C          2.54562       -1.52373        1.88784
C          4.44424       -2.00373        0.45824
C          5.55643        2.13222       -1.27595
H          5.27298        0.27580       -0.23048
C          3.61224        3.06115       -2.36753
H          1.78419        1.94742       -2.15477
C          1.57076       -1.54801       -4.50213
H          1.10133        0.08674       -3.19159
C          2.78687       -3.38885       -3.52296
H          3.26754       -3.21669       -1.43592
C          3.14561       -2.23656        2.92844
H          1.56377       -1.07201        2.03951
C          5.04195       -2.71565        1.50047
H          4.95825       -1.92882       -0.50168
C          4.96981        3.14378       -2.04009
H          6.61291        2.19347       -1.00288
H          3.13711        3.85277       -2.95261
C          2.17629       -2.80108       -4.63232
H          1.06143       -1.08875       -5.35157
H          3.22702       -4.38561       -3.60119
C          4.39492       -2.83181        2.73632
H          2.62398       -2.33116        3.88246
H          6.01713       -3.18424        1.34602
H          5.56524        3.99812       -2.37161
H          2.15248       -3.32722       -5.58990
H          4.86426       -3.39264        3.54836
O         -0.98012       -1.66170        1.51813
Al        -1.04637       -2.30825        3.23124
C         -0.25897       -0.93181        4.42976
C         -0.19092       -4.09541        3.35331
Cl        -3.21242       -2.54187        3.59963
H         -0.52493       -1.14931        5.48010
H          0.84542       -0.91024        4.38882
H         -0.60751        0.09342        4.22182
H          0.89717       -4.09695        3.15737
H         -0.32425       -4.48635        4.37889
H         -0.64786       -4.83250        2.67018
C          0.36379        2.58324        0.46511
C          1.36119        1.90457        0.90275
C         -0.00243        4.01901        0.24954
C          1.19358        4.95184        0.46319
H         -0.83244        4.29766        0.92136
H         -0.40041        4.14960       -0.76789
C          0.86481        6.41742        0.16900
H          1.55136        4.85659        1.50324
H          2.02819        4.61925       -0.17894
C          2.05914        7.34896        0.37792
H          0.50130        6.50624       -0.87137
H          0.02359        6.73917        0.80927
H          1.80191        8.39660        0.15515
H          2.41878        7.30668        1.41961
H          2.90318        7.06436       -0.27274
C          2.58248        2.01056        1.74373
C          2.20186        1.89645        3.23059
H          3.10192        2.96560        1.55036
H          3.30106        1.21503        1.50722
C          3.41161        1.75103        4.15450
H          1.60130        2.77672        3.52091
H          1.53849        1.02805        3.36488
C          3.01369        1.63221        5.62625
H          3.98267        0.85436        3.85123
H          4.09384        2.60954        4.01288
H          3.89332        1.49999        6.27636
H          2.47672        2.53313        5.96750
H          2.34125        0.77269        5.78271
122
TS3-2-PhH	Energy: -3130192.5583083
P          1.15081       -1.08421        0.47306
C          1.50912        0.44541       -0.65812
C          2.27810        1.44689       -0.13888
C          2.35305        1.72239        1.32676
C          2.97705        0.82931        2.23117
C          3.03738        1.17317        3.59520
H          3.50007        0.47009        4.29111
C          2.49348        2.36379        4.06905
H          2.53349        2.59634        5.13593
C          1.89511        3.25535        3.17188
H          1.46554        4.19504        3.52751
C          1.84382        2.93957        1.81598
H          1.38115        3.63912        1.12134
C          3.61393       -0.42946        1.76935
C          2.92809       -1.35977        0.95852
C          3.58841       -2.51321        0.51055
H          3.05797       -3.21948       -0.12893
C          4.91644       -2.75599        0.87043
H          5.41805       -3.65693        0.50870
C          5.59470       -1.84960        1.68907
H          6.63378       -2.03286        1.97402
C          4.94487       -0.69741        2.13375
H          5.48037        0.02711        2.75218
C          0.33612       -1.13242        2.12373
C         -0.06080       -0.01108        2.87121
H          0.09835        0.99572        2.48970
C         -0.67311       -0.18791        4.11364
H         -0.97602        0.69051        4.68881
C         -0.89025       -1.47371        4.62107
H         -1.36850       -1.60581        5.59497
C         -0.50004       -2.58905        3.87431
H         -0.68127       -3.59721        4.25433
C          0.10874       -2.42430        2.62859
H          0.39519       -3.29861        2.04092
C          1.46289        0.10944       -2.14097
C          2.68972       -0.63957       -2.68408
H          1.30776        1.04858       -2.69862
H          0.57642       -0.50411       -2.35129
C          2.58888       -0.91975       -4.18340
H          3.60405       -0.06124       -2.47144
H          2.78970       -1.59513       -2.14807
C          3.77686       -1.72432       -4.70911
H          1.66063       -1.48366       -4.37575
H          2.50151        0.03720       -4.73196
H          3.69986       -1.89770       -5.79445
H          4.73163       -1.20423       -4.51846
H          3.81796       -2.70737       -4.21412
C          3.18431        2.32113       -0.97750
C          4.67021        1.97473       -0.75127
H          3.03410        3.37888       -0.69859
H          2.94289        2.23623       -2.04631
C          5.61255        2.77908       -1.64839
H          4.92572        2.14726        0.30834
H          4.82428        0.89617       -0.92251
C          7.08549        2.44414       -1.41169
H          5.35378        2.59118       -2.70633
H          5.44212        3.85862       -1.48261
H          7.74630        3.02915       -2.07092
H          7.37887        2.65487       -0.36956
H          7.28392        1.37577       -1.59955
Ni        -0.59320        0.37116       -0.15310
P         -2.02311       -1.19942       -0.83641
C         -3.38378       -0.25489       -1.67636
C         -2.94449       -2.22161        0.38882
C         -4.74628       -0.39111       -1.37264
C         -3.00214        0.67492       -2.66106
C         -3.59141       -3.41836        0.03471
C         -3.03089       -1.77492        1.71575
C         -5.70468        0.38011       -2.04163
H         -5.06710       -1.09748       -0.60450
C         -3.95761        1.43447       -3.33695
H         -1.94128        0.81311       -2.88900
C         -4.31711       -4.14094        0.98424
H         -3.52548       -3.79918       -0.98556
C         -3.76595       -2.49140        2.66401
H         -2.49890       -0.87102        2.01274
C         -5.31565        1.29128       -3.02633
H         -6.76179        0.26720       -1.78708
H         -3.64227        2.14912       -4.10174
C         -4.41170       -3.67570        2.30063
H         -4.80810       -5.07364        0.69511
H         -3.81369       -2.12880        3.69334
H         -6.06545        1.89216       -3.54717
H         -4.98022       -4.24251        3.04262
O          0.89244       -2.41204       -0.29844
Al        -0.01678       -3.57791       -1.36781
C         -0.51763       -5.12986       -0.26745
Cl         1.43115       -4.06799       -2.93288
H          0.37825       -5.66699        0.09189
H         -1.10721       -4.83178        0.61700
H         -1.12622       -5.86303       -0.82631
C         -1.84171        1.78310        0.39459
C         -0.89902        2.33212       -0.23750
C         -3.17778        1.77051        1.03187
C         -4.15138        2.76762        0.38567
H         -3.06378        1.98096        2.11163
H         -3.61382        0.76294        0.97378
C         -5.57029        2.66748        0.94733
H         -3.76575        3.79471        0.51339
H         -4.17394        2.57521       -0.69902
C         -6.55101        3.61196        0.25218
H         -5.92236        1.62616        0.83718
H         -5.55511        2.87155        2.03385
H         -7.56780        3.52382        0.66756
H         -6.23639        4.66409        0.35741
H         -6.60696        3.39044       -0.82672
C         -0.31733        3.48226       -0.96189
C         -0.74711        4.85062       -0.41238
H         -0.62093        3.40180       -2.02247
H          0.78081        3.41451       -0.97975
C         -0.09169        6.02396       -1.14372
H         -1.84573        4.93354       -0.47547
H         -0.50567        4.90080        0.66484
C         -0.52159        7.38762       -0.60228
H          1.00769        5.92596       -1.07411
H         -0.32975        5.95857       -2.22106
H         -0.03416        8.21360       -1.14431
H         -1.61215        7.52519       -0.69255
H         -0.26496        7.49052        0.46563
C         -1.45619       -2.38615       -2.10297
H         -2.31697       -2.91363       -2.54508
H         -1.01361       -1.78413       -2.91447
106
TS3-1syn	Energy: -3030057.9863674
P         -0.72889       -0.88652        0.64618
C         -1.60855        0.91385        0.75302
C         -1.93150        1.45804       -0.48123
C         -1.77344        0.68900       -1.75149
C         -2.31440       -0.62095       -1.92444
C         -2.22891       -1.21780       -3.19250
H         -2.60165       -2.23461       -3.31873
C         -1.61781       -0.57740       -4.26881
H         -1.53127       -1.09623       -5.22532
C         -1.08279        0.70144       -4.10175
H         -0.58388        1.20811       -4.93124
C         -1.17574        1.32601       -2.86076
H         -0.76109        2.32778       -2.72951
C         -2.99878       -1.38012       -0.83742
C         -2.39309       -1.62523        0.42249
C         -3.08866       -2.33046        1.41176
H         -2.63060       -2.49818        2.38748
C         -4.37078       -2.82625        1.16284
H         -4.89930       -3.38219        1.94105
C         -4.96513       -2.61671       -0.08312
H         -5.96612       -3.00385       -0.28847
C         -4.28175       -1.90098       -1.06939
H         -4.75601       -1.72067       -2.03691
C         -0.08597       -1.26525        2.31262
C          0.50612       -0.27065        3.10725
H          0.54144        0.75717        2.74209
C          1.09248       -0.59684        4.32983
H          1.56173        0.18513        4.93020
C          1.11633       -1.92655        4.75971
H          1.58588       -2.18470        5.71223
C          0.56919       -2.93005        3.95407
H          0.61218       -3.97482        4.27127
C         -0.02247       -2.60503        2.73103
H         -0.41881       -3.39820        2.09522
C         -2.15424        1.39658        2.08295
C         -3.67536        1.21688        2.21389
H         -1.89297        2.46052        2.22957
H         -1.67298        0.86206        2.91125
C         -4.20071        1.58111        3.60349
H         -4.19142        1.82959        1.45738
H         -3.93501        0.17160        1.98223
C         -5.71466        1.40664        3.72836
H         -3.69062        0.95651        4.35947
H         -3.92371        2.62520        3.83958
H         -6.07373        1.66377        4.73762
H         -6.24984        2.04874        3.00856
H         -6.01056        0.36465        3.52088
C         -2.61161        2.80942       -0.62105
C         -4.01175        2.72421       -1.24819
H         -1.97919        3.46011       -1.25119
H         -2.66870        3.30802        0.35774
C         -4.73731        4.07059       -1.28201
H         -3.92616        2.32233       -2.27191
H         -4.61832        1.99020       -0.68920
C         -6.12240        3.98799       -1.92421
H         -4.82813        4.46112       -0.25163
H         -4.11591        4.80424       -1.82759
H         -6.62547        4.96800       -1.93477
H         -6.05687        3.63329       -2.96640
H         -6.77197        3.28367       -1.37779
Ni         0.14939        1.05350       -0.02805
P          2.33402        1.05313       -0.12073
C          3.09810        0.17686       -1.53362
C          3.22541        0.33513        1.31909
C          2.90139        2.80673       -0.18091
C          2.25964       -0.31384       -2.54391
C          4.48291       -0.06803       -1.59627
C          3.87849        1.10552        2.29077
C          3.19309       -1.06451        1.44726
C          4.03630        3.25423       -0.87405
C          2.11790        3.74138        0.52075
C          2.80198       -1.01186       -3.62710
H          1.17846       -0.19200       -2.46309
C          5.02008       -0.75907       -2.68228
H          5.13588        0.25900       -0.78323
C          4.50391        0.47774        3.37487
H          3.91030        2.19387        2.20280
C          3.82725       -1.68444        2.52213
H          2.66533       -1.66689        0.70737
C          4.38653        4.60781       -0.85080
H          4.64480        2.54948       -1.44307
C          2.47521        5.09105        0.55291
H          1.21540        3.39786        1.03747
C          4.17934       -1.22590       -3.70122
H          2.13161       -1.42781       -4.37953
H          6.09536       -0.95063       -2.72653
C          4.48406       -0.91487        3.48951
H          5.01650        1.08310        4.12722
H          3.79570       -2.77308        2.60547
C          3.61291        5.52665       -0.13444
H          5.27003        4.94618       -1.39821
H          1.85945        5.80471        1.10626
H          4.60008       -1.78351       -4.54191
H          4.97720       -1.40147        4.33498
H          3.89172        6.58336       -0.11884
O          0.15445       -1.72838       -0.36618
Al         0.42469       -3.44694       -1.03263
C         -1.05830       -4.62361       -0.42999
C          2.26461       -3.95314       -0.50446
Cl         0.29362       -3.28624       -3.23025
H         -0.91221       -5.62814       -0.86818
H         -1.13652       -4.77247        0.66272
H         -2.04519       -4.26727       -0.77247
H          3.02546       -3.26439       -0.91227
H          2.40202       -3.99484        0.59241
H          2.50683       -4.95901       -0.89248
91
TS3-1syn-PhMe	Energy: -2859727.8111501
P          0.49701       -0.87498        0.76273
C          1.53933       -0.36377       -0.90237
C          1.94937        0.95902       -0.89730
C          1.73244        1.85068        0.28724
C          2.14546        1.49670        1.60587
C          1.98459        2.43571        2.63975
H          2.28355        2.15043        3.65073
C          1.42887        3.69328        2.41282
H          1.29564        4.38949        3.24383
C          1.03149        4.04820        1.11956
H          0.58541        5.02648        0.92522
C          1.19760        3.14187        0.07695
H          0.88162        3.42033       -0.93053
C          2.75750        0.17877        1.93622
C          2.10066       -1.04070        1.63558
C          2.71087       -2.26132        1.94899
H          2.21298       -3.19999        1.69881
C          3.96158       -2.28900        2.57404
H          4.42755       -3.24799        2.81415
C          4.60784       -1.09223        2.89135
H          5.58591       -1.10647        3.37850
C          4.00534        0.12919        2.57609
H          4.51757        1.06628        2.80812
C         -0.25281       -2.51058        0.46785
C         -0.82275       -2.83251       -0.77316
H         -0.73294       -2.13372       -1.60528
C         -1.56060       -4.00676       -0.92956
H         -2.01971       -4.22926       -1.89495
C         -1.74533       -4.86312        0.15932
H         -2.33322       -5.77705        0.04212
C         -1.20804       -4.53312        1.40849
H         -1.38303       -5.18221        2.26979
C         -0.47625       -3.35578        1.56874
H         -0.11011       -3.07180        2.55706
C          2.03802       -1.42303       -1.86089
C          3.51509       -1.78597       -1.63698
H          1.89600       -1.08612       -2.90413
H          1.43804       -2.33706       -1.76271
C          3.99390       -2.92453       -2.53912
H          4.14561       -0.89710       -1.80374
H          3.66156       -2.06262       -0.58048
C          5.46442       -3.27961       -2.31643
H          3.36471       -3.81601       -2.36297
H          3.83252       -2.64710       -3.59711
H          5.78822       -4.10632       -2.96861
H          6.11802       -2.41506       -2.52190
H          5.64391       -3.58500       -1.27192
C          2.77038        1.56905       -2.02032
C          4.17891        1.98896       -1.57091
H          2.24418        2.45723       -2.41316
H          2.84221        0.86584       -2.86297
C          5.04852        2.50251       -2.72005
H          4.09477        2.76677       -0.79272
H          4.67664        1.13188       -1.08393
C          6.44377        2.93439       -2.26795
H          5.13478        1.71465       -3.49075
H          4.53660        3.34953       -3.21239
H          7.05102        3.29746       -3.11234
H          6.38711        3.74537       -1.52262
H          6.98707        2.09589       -1.80064
Ni        -0.19754        0.51350       -0.77886
P         -2.35567        0.59476       -0.26404
C         -3.32562       -0.68171       -1.16379
C         -3.17916        2.19104       -0.65946
C         -3.08872       -0.87701       -2.53754
C         -4.26066       -1.50163       -0.51311
C         -2.54090        3.37684       -0.24968
C         -4.41272        2.28166       -1.32440
C         -3.77335       -1.86499       -3.24721
H         -2.34813       -0.25176       -3.04469
C         -4.94041       -2.49715       -1.22392
H         -4.43917       -1.38187        0.55661
C         -3.12479        4.62019       -0.49328
H         -1.58018        3.31972        0.26687
C         -4.99200        3.53091       -1.57217
H         -4.92609        1.37385       -1.64916
C         -4.70096       -2.68135       -2.58811
H         -3.57909       -2.00393       -4.31414
H         -5.65794       -3.13557       -0.70202
C         -4.35384        4.70349       -1.15861
H         -2.61682        5.53019       -0.16202
H         -5.95307        3.58487       -2.09094
H         -5.23331       -3.46116       -3.13928
H         -4.81083        5.67725       -1.35237
O         -0.34315       -0.29400        2.01387
Al        -2.03278        0.33331        2.14909
C         -2.11207        2.07275        3.03943
Cl        -3.25750       -1.26496        2.95553
H         -1.99127        1.95974        4.13116
H         -1.29982        2.73062        2.68664
H         -3.06847        2.59356        2.86363
94
TS3-1syn-PhH	Energy: -2884386.9187380
P         -0.68494       -1.09445       -0.57393
C         -1.49205       -0.10466        1.00910
C         -1.63430        1.25265        0.77185
C         -1.29753        1.85187       -0.56017
C         -1.86018        1.37140       -1.77762
C         -1.53274        2.02699       -2.97665
H         -1.94796        1.64145       -3.91034
C         -0.65791        3.11147       -3.00446
H         -0.39354        3.57269       -3.95858
C         -0.10027        3.58282       -1.81145
H          0.61119        4.41164       -1.81628
C         -0.43928        2.97173       -0.60857
H          0.00371        3.33746        0.31957
C         -2.76188        0.18463       -1.83979
C         -2.34978       -1.07901       -1.34364
C         -3.21492       -2.17684       -1.41147
H         -2.90320       -3.14358       -1.01143
C         -4.48482       -2.04284       -1.98298
H         -5.15198       -2.90699       -2.03290
C         -4.89232       -0.80758       -2.49096
H         -5.88297       -0.69645       -2.93870
C         -4.03325        0.29401       -2.42073
H         -4.35592        1.26463       -2.80568
C         -0.23248       -2.77847       -0.04502
C          0.38508       -3.00338        1.19619
H          0.50596       -2.17251        1.89407
C          0.88951       -4.26513        1.51394
H          1.37364       -4.42791        2.47990
C          0.79752       -5.30689        0.58432
H          1.20190       -6.29281        0.82745
C          0.21834       -5.07881       -0.66771
H          0.18660       -5.87704       -1.41264
C         -0.28710       -3.81752       -0.98891
H         -0.67588       -3.62925       -1.99077
C         -2.14312       -0.88421        2.13095
C         -3.67498       -0.94969        2.02197
H         -1.86344       -0.43975        3.10383
H         -1.74885       -1.90963        2.15399
C         -4.31351       -1.83058        3.09704
H         -4.09488        0.06759        2.08612
H         -3.95021       -1.32495        1.02347
C         -5.83765       -1.88795        2.98843
H         -3.89647       -2.85162        3.02405
H         -4.02368       -1.45840        4.09702
H         -6.27844       -2.53370        3.76453
H         -6.28222       -0.88410        3.09549
H         -6.14947       -2.28125        2.00634
C         -2.26225        2.20411        1.77284
C         -3.58593        2.80599        1.27512
H         -1.55323        3.02681        1.97580
H         -2.41993        1.69477        2.73551
C         -4.27393        3.69050        2.31660
H         -3.39511        3.38998        0.35851
H         -4.26655        1.99046        0.97334
C         -5.58241        4.30056        1.81323
H         -4.46763        3.09552        3.22804
H         -3.58099        4.49484        2.62451
H         -6.05957        4.93066        2.58062
H         -5.41176        4.92817        0.92255
H         -6.30302        3.51541        1.52880
Ni         0.35661        0.34429        0.74138
P          2.51875        0.17518        0.40896
C          3.47225       -0.21179        1.94015
C          3.13751        1.85119       -0.03818
C          2.77670       -0.43938        3.13708
C          4.87313       -0.30872        1.93420
C          3.76794        2.13893       -1.25599
C          2.87673        2.90311        0.85974
C          3.46548       -0.76021        4.31173
H          1.68478       -0.35907        3.13812
C          5.56202       -0.62849        3.10561
H          5.42720       -0.13085        1.00831
C          4.12092        3.45620       -1.57383
H          3.96893        1.34446       -1.97426
C          3.23748        4.21316        0.54732
H          2.37749        2.68787        1.80988
C          4.85944       -0.85606        4.29605
H          2.91258       -0.93538        5.23840
H          6.65271       -0.70112        3.09274
C          3.85728        4.49434       -0.67775
H          4.60147        3.66670       -2.53263
H          3.03084        5.01954        1.25601
H          5.40180       -1.10782        5.21112
H          4.13348        5.52148       -0.92969
O          0.16694       -0.81012       -1.88636
Al         1.85558       -0.90931       -2.56053
C          2.06903        0.55785       -3.85327
Cl         2.00248       -2.90457       -3.44202
H          1.38562        0.41045       -4.70818
H          1.81752        1.53256       -3.40071
H          3.09020        0.63248       -4.26864
C          3.03267       -0.95398       -0.90285
H          2.85670       -1.96744       -0.50139
H          4.11336       -0.86552       -1.10621
140
TS3-4anti	Energy: -3680178.3852701
P         -1.82100       -1.14006        0.05391
C         -1.53303        0.77201        0.05660
C         -1.67521        1.43569       -1.13867
C         -1.68448        0.75431       -2.46316
C         -2.71470       -0.15347       -2.82579
C         -2.72302       -0.67421       -4.13499
H         -3.49415       -1.39976       -4.40188
C         -1.76120       -0.31278       -5.07509
H         -1.78464       -0.74958       -6.07620
C         -0.77111        0.61466       -4.72839
H         -0.01660        0.91991       -5.45776
C         -0.75122        1.14828       -3.44298
H          0.01353        1.87884       -3.17047
C         -3.80503       -0.55113       -1.89535
C         -3.55265       -1.02943       -0.58933
C         -4.61142       -1.45488        0.22101
H         -4.40401       -1.85436        1.21292
C         -5.92903       -1.38389       -0.23706
H         -6.74486       -1.71667        0.40914
C         -6.19334       -0.89009       -1.51680
H         -7.22170       -0.82032       -1.88003
C         -5.13851       -0.48703       -2.33776
H         -5.34647       -0.09694       -3.33702
C         -1.34267       -2.66284       -0.89098
C         -0.75635       -2.61384       -2.15774
H         -0.48535       -1.65760       -2.59174
C         -0.50495       -3.79109       -2.86402
H         -0.03606       -3.73537       -3.84957
C         -0.83546       -5.02591       -2.29961
H         -0.62751       -5.95147       -2.84271
C         -1.41672       -5.07419       -1.02857
H         -1.65696       -6.03554       -0.56831
C         -1.68156       -3.89934       -0.32059
H         -2.12499       -3.95593        0.67503
C         -1.75310        1.41935        1.40637
C         -3.21156        1.73668        1.75864
H         -1.16829        2.34816        1.42009
H         -1.31633        0.78261        2.18807
C         -3.32850        2.57015        3.03541
H         -3.68300        2.28096        0.92456
H         -3.77564        0.79899        1.86789
C         -4.77741        2.85578        3.42899
H         -2.81375        2.04464        3.85910
H         -2.78226        3.52175        2.89574
H         -4.83848        3.47031        4.34152
H         -5.30843        3.39387        2.62526
H         -5.32305        1.91732        3.61827
C         -1.97906        2.91479       -1.22238
C         -3.39729        3.20145       -1.74931
H         -1.25614        3.39147       -1.90240
H         -1.84187        3.40182       -0.25003
C         -3.73260        4.69416       -1.72462
H         -3.49558        2.81351       -2.77795
H         -4.13650        2.64482       -1.14808
C         -5.13319        5.00110       -2.25427
H         -3.63228        5.06928       -0.69012
H         -2.97709        5.24558       -2.31333
H         -5.35335        6.08020       -2.22234
H         -5.24627        4.66685       -3.29937
H         -5.90451        4.48415       -1.65905
Ni         0.36627        0.16087       -0.14508
P          1.55370        2.10285        0.47167
C          3.06361        2.28443       -0.58142
C          2.10561        2.07319        2.22868
C          0.88341        3.83440        0.33086
C          4.29220        2.82153       -0.17071
C          2.93074        1.84406       -1.90708
C          2.79934        3.12653        2.85442
C          1.73898        0.95784        2.99575
C          0.96445        4.54001       -0.88241
C          0.17387        4.42364        1.39483
C          5.35802        2.91165       -1.06944
H          4.43881        3.14035        0.86080
C          3.99411        1.93049       -2.80862
H          1.98863        1.39262       -2.21714
C          3.15034        3.04019        4.20245
H          3.03888        4.03304        2.29445
C          2.07852        0.87494        4.34906
H          1.17365        0.14871        2.52895
C          0.32798        5.77429       -1.03922
H          1.52387        4.12263       -1.72207
C         -0.46546        5.65524        1.23681
H          0.11522        3.91738        2.36022
C          5.21490        2.46595       -2.38855
H          6.31398        3.32045       -0.73194
H          3.87230        1.55316       -3.82668
C          2.79416        1.91126        4.95107
H          3.69298        3.86292        4.67533
H          1.77032        0.00004        4.92490
C         -0.40024        6.33299        0.01479
H          0.40064        6.30063       -1.99459
H         -1.01680        6.08685        2.07623
H          6.05646        2.52767       -3.08315
H          3.06308        1.84913        6.00870
H         -0.90489        7.29395       -0.11089
O         -1.91390       -1.53102        1.55630
Al        -2.35054       -1.94454        3.30565
C         -4.00562       -1.03604        3.90864
C         -0.76778       -1.48167        4.40655
Cl        -2.74840       -4.11242        3.19903
H         -3.82948        0.01473        4.19426
H         -4.85523       -1.04577        3.20501
H         -4.35311       -1.55384        4.82153
H          0.16186       -2.02843        4.17414
H         -0.54821       -0.40224        4.31883
H         -0.98794       -1.66854        5.47326
P          1.97209       -1.39838       -0.27076
C          3.53170       -1.06690        0.70851
C          4.62355       -0.39620        0.13151
C          3.62011       -1.42781        2.06442
C          5.76152       -0.09601        0.88464
H          4.59701       -0.09848       -0.91603
C          4.75354       -1.11976        2.81903
H          2.80236       -1.96053        2.54856
C          5.83133       -0.45117        2.23332
H          6.59222        0.42925        0.40723
H          4.78873       -1.40495        3.87328
H          6.71946       -0.21127        2.82349
C          2.67354       -1.68260       -1.96119
C          3.84878       -2.42177       -2.18568
C          2.01572       -1.12387       -3.06403
C          4.33454       -2.60679       -3.48256
H          4.39658       -2.84424       -1.34109
C          2.49473       -1.30844       -4.36273
H          1.11825       -0.52960       -2.89847
C          3.65738       -2.05427       -4.57572
H          5.24900       -3.18447       -3.63997
H          1.95480       -0.86630       -5.20379
H          4.03967       -2.20180       -5.58912
C          1.57148       -3.08826        0.36423
C          0.87678       -3.14439        1.58334
C          1.95096       -4.28840       -0.25312
C          0.61560       -4.36481        2.20654
H          0.50735       -2.22382        2.03548
C          1.67674       -5.51288        0.36363
H          2.44379       -4.28284       -1.22492
C          1.02447       -5.55471        1.59814
H          0.05069       -4.38582        3.13908
H          1.96813       -6.44117       -0.13496
H          0.80765       -6.51411        2.07447
140
IN4-4	Energy: -3680203.8783568
P         -2.67634       -0.19998       -0.27336
C         -1.18680        0.72861        0.20147
C         -0.57541        1.67803       -0.70309
C         -0.69421        1.51699       -2.20077
C         -1.91519        1.44083       -2.92151
C         -1.87238        1.22625       -4.31524
H         -2.81593        1.11642       -4.85421
C         -0.67044        1.13827       -5.01234
H         -0.67395        0.95311       -6.08919
C          0.53233        1.31582       -4.32164
H          1.48866        1.29506       -4.85093
C          0.50475        1.51320       -2.94329
H          1.43733        1.66375       -2.39959
C         -3.25209        1.67334       -2.30490
C         -3.71990        1.01089       -1.14866
C         -4.99153        1.29313       -0.63206
H         -5.33681        0.77203        0.25845
C         -5.81311        2.23973       -1.24573
H         -6.79896        2.45400       -0.82664
C         -5.36378        2.90422       -2.38905
H         -5.99312        3.65399       -2.87513
C         -4.10134        2.61791       -2.91033
H         -3.74571        3.15790       -3.79066
C         -2.51227       -1.61679       -1.40173
C         -1.50668       -1.70948       -2.37083
H         -0.72029       -0.96295       -2.39586
C         -1.50015       -2.76724       -3.28000
H         -0.69831       -2.83485       -4.01813
C         -2.50430       -3.73804       -3.22691
H         -2.50171       -4.56754       -3.93897
C         -3.49807       -3.65936       -2.24670
H         -4.26844       -4.43119       -2.17895
C         -3.50813       -2.60558       -1.32995
H         -4.27085       -2.57362       -0.54927
C         -1.22153        1.06824        1.70621
C         -2.28988        2.05203        2.20994
H         -0.23380        1.47364        1.97971
H         -1.32334        0.13360        2.27548
C         -2.14357        2.33921        3.70588
H         -2.22753        2.99959        1.65555
H         -3.29472        1.65131        2.01170
C         -3.22988        3.27239        4.24024
H         -2.16693        1.38633        4.26112
H         -1.14516        2.77662        3.89420
H         -3.09719        3.48016        5.31418
H         -3.22324        4.23890        3.70768
H         -4.22973        2.82787        4.10630
C         -0.35169        3.13674       -0.32565
C         -1.53262        4.05835       -0.67372
H          0.53290        3.51144       -0.85853
H         -0.11817        3.22409        0.74349
C         -1.36531        5.46906       -0.10662
H         -1.64199        4.11425       -1.77021
H         -2.47705        3.62392       -0.30714
C         -2.51584        6.40269       -0.48325
H         -1.28245        5.40693        0.99451
H         -0.40460        5.89001       -0.45404
H         -2.38411        7.40982       -0.05567
H         -2.59688        6.51099       -1.57807
H         -3.48022        6.00754       -0.12218
Ni         0.75648        0.21662       -0.10753
P          2.71345        1.24185        0.35695
C          4.25871        0.58213       -0.43249
C          3.03598        1.16870        2.17611
C          2.90691        3.05645        0.01687
C          5.49245        0.42553        0.21957
C          4.14757        0.15420       -1.76503
C          4.05361        1.91722        2.79866
C          2.22300        0.34859        2.97215
C          3.33478        3.50006       -1.24616
C          2.49119        4.01572        0.95699
C          6.57830       -0.14880       -0.44643
H          5.60586        0.71289        1.26428
C          5.23159       -0.41928       -2.43378
H          3.19085        0.24015       -2.27823
C          4.26372        1.82209        4.17531
H          4.67228        2.59584        2.20776
C          2.43205        0.25334        4.35054
H          1.41887       -0.22152        2.50948
C          3.33156        4.86062       -1.56535
H          3.67801        2.78201       -1.99349
C          2.49452        5.37548        0.63998
H          2.14172        3.70102        1.94194
C          6.45247       -0.57639       -1.77265
H          7.52755       -0.27471        0.08100
H          5.10802       -0.76643       -3.46225
C          3.45579        0.98532        4.95450
H          5.05824        2.40882        4.64357
H          1.79050       -0.39851        4.94759
C          2.90868        5.80432       -0.62461
H          3.66462        5.18328       -2.55511
H          2.15976        6.10293        1.38372
H          7.30062       -1.03790       -2.28450
H          3.62119        0.91257        6.03243
H          2.90394        6.86807       -0.87463
O         -3.43466       -0.67769        0.98485
Al        -4.51733       -1.10170        2.42956
C         -5.94677        0.25958        2.62343
C         -3.35057       -1.31060        4.02506
Cl        -5.41528       -3.01866        1.79992
H         -5.58224        1.30277        2.63872
H         -6.73661        0.19391        1.85426
H         -6.44896        0.09088        3.59406
H         -2.27016       -1.38648        3.81138
H         -3.47856       -0.45185        4.70846
H         -3.62537       -2.21107        4.60320
P          1.20570       -1.99423        0.04250
C          2.46589       -2.52711        1.30419
C          3.83218       -2.33728        1.03477
C          2.09650       -3.00581        2.57240
C          4.79750       -2.59213        2.01080
H          4.15301       -1.99571        0.05175
C          3.06381       -3.26055        3.54859
H          1.04785       -3.18575        2.81086
C          4.41756       -3.04720        3.27637
H          5.85165       -2.42781        1.77421
H          2.75210       -3.62965        4.52911
H          5.17185       -3.24101        4.04307
C          1.95532       -2.63261       -1.52574
C          2.67375       -3.83960       -1.58346
C          1.79422       -1.89222       -2.70445
C          3.21086       -4.28850       -2.79269
H          2.81950       -4.43029       -0.67671
C          2.32406       -2.34012       -3.91648
H          1.25810       -0.94447       -2.67082
C          3.03630       -3.54171       -3.96347
H          3.76860       -5.22806       -2.82066
H          2.18092       -1.74211       -4.82034
H          3.45709       -3.89642       -4.90790
C         -0.16959       -3.17388        0.38819
C         -1.01394       -2.87739        1.47195
C         -0.40065       -4.34429       -0.34957
C         -2.03407       -3.75395        1.84033
H         -0.88184       -1.94695        2.02768
C         -1.44643       -5.20289        0.00108
H          0.21475       -4.58234       -1.21700
C         -2.25933       -4.91573        1.09909
H         -2.68200       -3.51583        2.68145
H         -1.63149       -6.09609       -0.60103
H         -3.09158       -5.57073        1.36501
106
TS3-1'anti	Energy: -3030061.9299946
P         -1.50621       -1.36612       -0.54500
C         -1.09233        0.16017        0.56411
C         -1.49982        1.40188        0.12119
C         -1.64526        1.73516       -1.32465
C         -2.58990        1.11200       -2.17975
C         -2.62603        1.47814       -3.54003
H         -3.33736        0.97350       -4.19771
C         -1.76725        2.44224       -4.06077
H         -1.80220        2.68890       -5.12464
C         -0.86679        3.09046       -3.20831
H         -0.18629        3.85477       -3.59124
C         -0.82349        2.74725       -1.86007
H         -0.11031        3.24468       -1.20689
C         -3.59890        0.13304       -1.69262
C         -3.25275       -1.02700       -0.96806
C         -4.24324       -1.92530       -0.54596
H         -3.94635       -2.81566        0.00969
C         -5.58667       -1.68211       -0.83833
H         -6.35239       -2.38709       -0.50554
C         -5.94318       -0.53695       -1.55526
H         -6.99278       -0.33410       -1.78268
C         -4.95765        0.35652       -1.97838
H         -5.23966        1.25910       -2.52552
C         -0.53751       -1.61969       -2.07557
C          0.21724       -0.59496       -2.70642
H          0.04458        0.45573       -2.49181
C          1.13596       -0.93019       -3.71379
H          1.71382       -0.13224       -4.18598
C          1.30921       -2.25359       -4.11010
H          2.02859       -2.50272       -4.89412
C          0.54725       -3.26718       -3.50489
H          0.66912       -4.30699       -3.81805
C         -0.35743       -2.95952       -2.49615
H         -0.91888       -3.75822       -2.01027
C         -1.07145       -0.18882        2.04926
C         -2.45047       -0.41521        2.68527
H         -0.52957        0.61194        2.57817
H         -0.46745       -1.09091        2.21146
C         -2.38607       -0.57857        4.20445
H         -3.12003        0.42347        2.43189
H         -2.90374       -1.31357        2.23382
C         -3.75092       -0.86736        4.82921
H         -1.68541       -1.39385        4.45101
H         -1.95670        0.33837        4.64893
H         -3.68480       -0.97061        5.92414
H         -4.47011       -0.05942        4.61100
H         -4.17672       -1.80335        4.43034
C         -1.84801        2.54367        1.05139
C         -3.33865        2.92572        0.98416
H         -1.25259        3.42996        0.77197
H         -1.57717        2.30804        2.08996
C         -3.71153        4.04687        1.95604
H         -3.58962        3.22977       -0.04704
H         -3.95610        2.03443        1.19121
C         -5.18773        4.43778        1.88117
H         -3.46207        3.73189        2.98584
H         -3.07993        4.93055        1.75019
H         -5.43263        5.24357        2.59150
H         -5.45532        4.78899        0.87039
H         -5.83810        3.57765        2.11294
Ni         0.64649       -0.62584       -0.18427
P          2.38727        0.58095        0.31543
C          3.93377        0.06496       -0.55774
C          2.88011        0.55551        2.10050
C          2.28349        2.38396       -0.05604
C          3.85309       -1.03265       -1.42763
C          5.16932        0.71058       -0.38058
C          3.64908        1.55925        2.71530
C          2.47261       -0.55104        2.86395
C          2.73352        2.90010       -1.28341
C          1.61824        3.24685        0.83350
C          4.98737       -1.47464       -2.11644
H          2.89759       -1.54184       -1.56235
C          6.30051        0.26924       -1.06911
H          5.24956        1.56411        0.29621
C          3.99936        1.45667        4.06399
H          3.96537        2.43645        2.14663
C          2.82729       -0.65396        4.21183
H          1.88751       -1.34158        2.39287
C          2.53771        4.24650       -1.60462
H          3.24288        2.24486       -1.99358
C          1.42952        4.59398        0.51502
H          1.24481        2.86246        1.78517
C          6.21110       -0.82489       -1.93940
H          4.90852       -2.33189       -2.78977
H          7.25737        0.77803       -0.92532
C          3.58882        0.35021        4.81593
H          4.59494        2.24601        4.53037
H          2.50179       -1.52345        4.78866
C          1.88884        5.10017       -0.70627
H          2.89768        4.63095       -2.56258
H          0.91541        5.24985        1.22240
H          7.09897       -1.17024       -2.47571
H          3.86235        0.27326        5.87152
H          1.73924        6.15322       -0.95681
O         -1.60854       -2.70729        0.26571
Al        -0.49973       -3.94296        1.07149
C         -0.77527       -5.68689        0.19703
C         -0.66930       -3.80171        3.03319
Cl         1.49943       -3.06514        0.45911
H         -1.83945       -5.98608        0.21518
H         -0.44903       -5.70424       -0.85719
H         -0.21287       -6.48343        0.71637
H         -0.28193       -4.71056        3.52734
H         -0.10883       -2.94864        3.45258
H         -1.72160       -3.68834        3.35107
106
TS3-1anti	Energy: -3030066.9077825
P          1.12062       -0.76718        0.58322
C          1.33765        0.71217       -0.87860
C          1.23540        2.02088       -0.50227
C          0.55414        2.32182        0.79921
C          1.10144        1.97609        2.07791
C          0.43944        2.41119        3.23386
H          0.86441        2.14753        4.20554
C         -0.75048        3.14676        3.17826
H         -1.24104        3.45885        4.10319
C         -1.30462        3.46570        1.93967
H         -2.24200        4.02280        1.87320
C         -0.65614        3.06608        0.76706
H         -1.06977        3.36337       -0.19855
C          2.34663        1.17035        2.21287
C          2.48102       -0.10353        1.60739
C          3.66285       -0.83922        1.76005
H          3.78499       -1.80062        1.25890
C          4.71353       -0.32724        2.52658
H          5.63379       -0.90672        2.63035
C          4.58492        0.91774        3.14600
H          5.40487        1.32259        3.74450
C          3.40953        1.65728        2.99000
H          3.31463        2.64034        3.45776
C         -0.09300       -1.46042        1.80546
C         -0.14904       -1.05813        3.14875
H          0.53273       -0.29772        3.52570
C         -1.06482       -1.65103        4.02129
H         -1.09605       -1.33299        5.06650
C         -1.93237       -2.64645        3.56414
H         -2.65471       -3.10107        4.24589
C         -1.87312       -3.05867        2.22925
H         -2.54378       -3.83939        1.86415
C         -0.96065       -2.47115        1.35496
H         -0.91543       -2.80575        0.31835
C          1.95138        0.16294       -2.13453
C          3.47959        0.02488       -2.05583
H          1.67558        0.81981       -2.97956
H          1.51320       -0.82195       -2.34845
C          4.08346       -0.62330       -3.30147
H          3.92588        1.02274       -1.89048
H          3.74022       -0.58815       -1.18051
C          5.60400       -0.75281       -3.21916
H          3.64201       -1.62788       -3.42027
H          3.79680       -0.04272       -4.19884
H          6.02027       -1.21158       -4.13048
H          6.08505        0.23222       -3.08899
H          5.88444       -1.38830       -2.36480
C          1.67305        3.19551       -1.34608
C          2.88405        3.90871       -0.72180
H          0.84122        3.91507       -1.44188
H          1.92461        2.86358       -2.36460
C          3.36297        5.11168       -1.53684
H          2.62662        4.23300        0.30249
H          3.70775        3.18202       -0.60996
C          4.56938        5.81400       -0.91312
H          3.61414        4.77910       -2.56044
H          2.52955        5.82932       -1.64879
H          4.89604        6.67494       -1.51781
H          4.33447        6.18499        0.09876
H          5.42572        5.12530       -0.82056
Ni        -0.42400        0.60366       -0.09765
P         -2.48155        0.08287       -0.63746
C         -3.59193       -0.40210        0.74209
C         -2.71040       -1.15476       -1.97535
C         -3.27970        1.59070       -1.34397
C         -3.37710        0.25536        1.96603
C         -4.59565       -1.37721        0.65155
C         -3.90742       -1.24262       -2.70859
C         -1.64015       -2.00524       -2.29736
C         -4.50532        2.10894       -0.90285
C         -2.56142        2.28010       -2.33884
C         -4.17141       -0.04100        3.07372
H         -2.57090        0.98876        2.05136
C         -5.38194       -1.67980        1.76788
H         -4.75937       -1.91306       -0.28512
C         -4.03816       -2.18564       -3.72991
H         -4.73412       -0.56229       -2.48856
C         -1.77491       -2.94981       -3.32031
H         -0.69263       -1.92130       -1.75898
C         -5.00517        3.29674       -1.45065
H         -5.07051        1.58959       -0.12590
C         -3.06497        3.45971       -2.88779
H         -1.59554        1.88970       -2.67490
C         -5.17580       -1.01007        2.97749
H         -3.99018        0.47223        4.02116
H         -6.15759       -2.44608        1.69095
C         -2.97318       -3.04220       -4.03350
H         -4.97134       -2.24794       -4.29574
H         -0.93660       -3.60866       -3.55300
C         -4.28952        3.97322       -2.44167
H         -5.96135        3.69306       -1.09902
H         -2.49894        3.98422       -3.66190
H         -5.79051       -1.25105        3.84854
H         -3.07547       -3.77819       -4.83509
H         -4.68226        4.90052       -2.86623
O          1.57038       -1.99273       -0.25974
Al         2.21204       -3.73068       -0.36965
C          1.24866       -4.50201       -1.91353
C          2.02348       -4.52738        1.42969
Cl         4.34548       -3.38879       -0.84046
H          1.64768       -5.48912       -2.20626
H          0.17317       -4.64007       -1.69906
H          1.33347       -3.84552       -2.79887
H          2.45805       -3.87950        2.21275
H          0.96665       -4.69346        1.70626
H          2.53648       -5.50301        1.50342
91
TS3-1anti-PhMe	Energy: -2859729.5436787
P         -0.50655       -0.50122        0.93983
C         -1.48968        0.82780       -0.36006
C         -2.02222        0.23044       -1.47975
C         -1.89021       -1.24062       -1.72668
C         -2.33493       -2.23235       -0.80361
C         -2.24139       -3.58825       -1.16809
H         -2.56783       -4.34184       -0.44795
C         -1.71700       -3.98883       -2.39566
H         -1.64324       -5.05148       -2.63807
C         -1.27541       -3.02030       -3.30241
H         -0.85083       -3.31432       -4.26542
C         -1.37872       -1.67152       -2.97191
H         -1.03875       -0.91517       -3.68349
C         -2.87255       -1.91626        0.55152
C         -2.11274       -1.17716        1.48596
C         -2.59237       -0.95737        2.78181
H         -1.98201       -0.38616        3.48464
C         -3.84086       -1.45754        3.16062
H         -4.21596       -1.27812        4.17129
C         -4.60621       -2.18416        2.24393
H         -5.58627       -2.57222        2.53245
C         -4.12041       -2.41717        0.95413
H         -4.71879       -2.98632        0.23828
C          0.53962       -2.04999        1.02161
C          0.97962       -2.47047        2.28706
H          0.69183       -1.90832        3.17804
C          1.80106       -3.59463        2.40312
H          2.14930       -3.91061        3.38993
C          2.18478       -4.30533        1.26106
H          2.83840       -5.17640        1.35208
C          1.74365       -3.89051        0.00184
H          2.05327       -4.43025       -0.89578
C          0.92676       -2.76472       -0.11930
H          0.60996       -2.43357       -1.10967
C         -1.74272        2.21593        0.15980
C         -2.63213        2.29107        1.40966
H         -2.20175        2.81810       -0.64417
H         -0.78169        2.69684        0.39546
C         -2.87354        3.73215        1.86120
H         -3.59304        1.77997        1.21927
H         -2.14176        1.74104        2.22586
C         -3.73468        3.82167        3.12111
H         -1.89497        4.21019        2.04221
H         -3.34968        4.30207        1.04169
H         -3.89230        4.86638        3.43366
H         -4.72678        3.36553        2.96187
H         -3.25915        3.28974        3.96222
C         -2.91309        0.98173       -2.45457
C         -4.39140        0.88507       -2.04298
H         -2.79428        0.56757       -3.46882
H         -2.61461        2.04035       -2.51297
C         -5.34215        1.58422       -3.01662
H         -4.67116       -0.17963       -1.94835
H         -4.50805        1.31611       -1.03320
C         -6.80755        1.49586       -2.58921
H         -5.04582        2.64464       -3.11393
H         -5.21960        1.14382       -4.02298
H         -7.47179        2.00590       -3.30498
H         -7.13756        0.44596       -2.51530
H         -6.96169        1.95916       -1.60025
Ni         0.20174        0.25154       -0.94018
P          2.26098        0.69075       -0.24002
C          3.50293       -0.65000       -0.43760
C          2.99337        2.15890       -1.06361
C          3.72881       -1.18652       -1.71929
C          4.18832       -1.20215        0.65508
C          4.37503        2.32973       -1.24497
C          2.11856        3.17292       -1.49211
C          4.62065       -2.24328       -1.90306
H          3.19031       -0.77228       -2.57617
C          5.07143       -2.27213        0.47235
H          4.02845       -0.80340        1.65702
C          4.86828        3.49334       -1.84324
H          5.06864        1.55082       -0.91889
C          2.61414        4.33730       -2.07976
H          1.04143        3.03852       -1.35854
C          5.29167       -2.79384       -0.80394
H          4.78709       -2.64655       -2.90561
H          5.58792       -2.69767        1.33650
C          3.99229        4.50081       -2.25928
H          5.94623        3.61436       -1.98082
H          1.92140        5.11920       -2.40188
H          5.98280       -3.62895       -0.94495
H          4.38182        5.41051       -2.72338
O          0.04246        0.39473        2.13259
Al         1.65750        1.25998        2.08377
C          2.81473        0.68668        3.55652
Cl         1.23863        3.38426        1.98837
H          2.42854        1.07504        4.51538
H          2.86461       -0.41225        3.64355
H          3.84573        1.06430        3.44637
94
TS3-1anti-PhH	Energy: -2884390.5661305
P         -0.57625       -0.79885        0.72798
C         -1.49520        0.82850       -0.11483
C         -1.88731        0.66814       -1.42630
C         -1.58196       -0.58878       -2.18054
C         -2.01884       -1.88304       -1.76747
C         -1.74785       -2.98562       -2.59651
H         -2.07231       -3.97468       -2.26556
C         -1.05093       -2.85365       -3.79750
H         -0.84287       -3.73552       -4.40779
C         -0.60974       -1.59027       -4.20171
H         -0.05061       -1.46884       -5.13261
C         -0.88812       -0.47886       -3.40884
H         -0.55263        0.51040       -3.72974
C         -2.72299       -2.12964       -0.47808
C         -2.15258       -1.72850        0.75015
C         -2.79024       -2.01689        1.96153
H         -2.32717       -1.69204        2.89581
C         -4.00680       -2.70417        1.96534
H         -4.50550       -2.92309        2.91278
C         -4.58261       -3.10683        0.75671
H         -5.53694       -3.63936        0.75379
C         -3.94128       -2.82673       -0.45303
H         -4.39412       -3.13779       -1.39785
C          0.61887       -2.20313        0.41502
C          0.97845       -2.97901        1.52919
H          0.57593       -2.73760        2.51420
C          1.86676       -4.04633        1.37955
H          2.14943       -4.63884        2.25350
C          2.40083       -4.34600        0.12257
H          3.10696       -5.17232        0.00950
C          2.04056       -3.57675       -0.98666
H          2.46427       -3.79527       -1.96938
C          1.15394       -2.50759       -0.84326
H          0.89663       -1.90670       -1.71664
C         -1.88293        1.92130        0.84337
C         -2.96174        1.53861        1.86838
H         -2.23076        2.78992        0.25740
H         -0.99259        2.25911        1.39543
C         -3.42976        2.74022        2.69012
H         -3.81877        1.06768        1.35437
H         -2.54392        0.78207        2.54795
C         -4.39827        2.34802        3.80540
H         -2.54425        3.22844        3.13023
H         -3.90316        3.48327        2.02103
H         -4.74629        3.22783        4.37014
H         -5.28799        1.83199        3.40498
H         -3.90854        1.66555        4.51950
C         -2.73517        1.69301       -2.15699
C         -4.23324        1.37683       -2.01354
H         -2.47121        1.70413       -3.22699
H         -2.53387        2.70583       -1.77364
C         -5.13641        2.35165       -2.77156
H         -4.41961        0.34571       -2.36405
H         -4.49651        1.38125       -0.94157
C         -6.62397        2.03775       -2.60889
H         -4.93259        3.38041       -2.42250
H         -4.86685        2.33809       -3.84350
H         -7.25349        2.75216       -3.16291
H         -6.85966        1.02590       -2.97931
H         -6.92481        2.07804       -1.54861
Ni         0.25083        0.54573       -0.77134
P          2.25467        1.04569       -0.03952
C          3.56488       -0.23140       -0.16704
C          2.98133        2.48502       -0.93755
C          4.08113       -0.54889       -1.43657
C          4.01010       -0.95413        0.94878
C          4.33849        2.83339       -0.84030
C          2.12216        3.29265       -1.69915
C          5.03380       -1.55667       -1.58332
H          3.73637        0.00285       -2.31581
C          4.95578       -1.97399        0.79686
H          3.61784       -0.73287        1.94167
C          4.82279        3.96814       -1.49497
H          5.01977        2.21007       -0.25516
C          2.60491        4.43218       -2.34931
H          1.06348        3.02201       -1.77511
C          5.47284       -2.27509       -0.46459
H          5.43268       -1.78717       -2.57474
H          5.28559       -2.53473        1.67484
C          3.95764        4.77000       -2.24925
H          5.88117        4.23025       -1.41603
H          1.92483        5.05424       -2.93702
H          6.21374       -3.07043       -0.57927
H          4.33994        5.65773       -2.75969
O         -0.28905       -0.36947        2.21088
Al         1.03896        0.54419        3.08491
C          1.99961       -0.69956        4.27332
Cl        -0.06759        2.08659        4.17270
H          1.31631       -1.11843        5.03346
H          2.44890       -1.55573        3.73948
H          2.81397       -0.19350        4.82199
C          2.15173        1.54611        1.70921
H          1.64254        2.52532        1.66979
H          3.17015        1.74097        2.09119
96
TS3-1antiNi	Energy: -2538996.9784880
P          1.17419       -0.85748       -1.65796
C          1.30576        0.78822       -0.32220
C          1.83746        0.54931        0.90477
C          1.55584       -0.78409        1.53567
C          2.26555       -1.97306        1.20038
C          2.03556       -3.13463        1.95338
H          2.57405       -4.04666        1.68529
C          1.09910       -3.16312        2.99354
H          0.93275       -4.08814        3.55083
C          0.37049       -2.01245        3.29733
H         -0.37652       -2.02281        4.09517
C          0.60851       -0.83402        2.58289
H          0.07178        0.08011        2.84502
C          3.18571       -2.04312        0.03229
C          2.78350       -1.64187       -1.26436
C          3.67111       -1.76192       -2.34292
H          3.33732       -1.42330       -3.32673
C          4.95244       -2.28655       -2.15696
H          5.63499       -2.37421       -3.00610
C          5.35623       -2.68898       -0.88175
H          6.35977       -3.09191       -0.72253
C          4.47810       -2.56812        0.19813
H          4.80002       -2.86883        1.19830
C         -0.22047       -2.08158       -1.57694
C         -0.54547       -2.85771       -0.43871
H          0.16086       -2.98870        0.37837
C         -1.76039       -3.56387       -0.39277
H         -2.00232       -4.14924        0.49697
C         -2.65089       -3.51272       -1.45965
H         -3.60124       -4.04831       -1.40656
C         -2.32777       -2.75829       -2.60104
H         -3.02048       -2.72559       -3.44633
C         -1.13938       -2.04107       -2.65674
H         -0.88424       -1.42979       -3.52502
C          1.43371        2.07769       -1.09112
C          2.82910        2.31511       -1.68647
H          1.15890        2.92361       -0.43275
H          0.70393        2.07473       -1.91221
C          2.92926        3.62550       -2.46838
H          3.58621        2.30436       -0.88239
H          3.06328        1.47029       -2.35325
C          4.31402        3.85503       -3.07480
H          2.16808        3.62317       -3.26911
H          2.66806        4.47139       -1.80528
H          4.36286        4.80065       -3.63871
H          5.09081        3.89189       -2.29193
H          4.58296        3.03800       -3.76507
C          2.59563        1.54462        1.75212
C          4.06922        1.14316        1.93675
H          2.11888        1.61498        2.74710
H          2.54110        2.54965        1.30566
C          4.86302        2.12789        2.79735
H          4.11756        0.13549        2.38672
H          4.54208        1.04928        0.94359
C          6.32661        1.72245        2.97492
H          4.80832        3.13359        2.34169
H          4.37822        2.21897        3.78670
H          6.87833        2.44641        3.59582
H          6.40925        0.73450        3.45856
H          6.84062        1.65508        2.00140
Ni        -0.24800       -0.42149       -0.10519
P         -2.16799        0.54861        0.22229
C         -3.58252       -0.60655        0.46827
C         -2.69692        1.63403       -1.17180
C         -2.28494        1.67347        1.68393
C         -3.50153       -1.49537        1.55613
C         -4.65800       -0.72250       -0.42338
C         -3.74777        2.55904       -1.04886
C         -2.01085        1.53050       -2.39267
C         -3.41935        1.79055        2.50286
C         -1.14704        2.44421        1.98248
C         -4.48978       -2.45675        1.76424
H         -2.64466       -1.44182        2.23380
C         -5.64051       -1.69929       -0.22296
H         -4.72868       -0.05494       -1.28411
C         -4.11447        3.35736       -2.13457
H         -4.27821        2.65993       -0.09872
C         -2.38093        2.33102       -3.47813
H         -1.17514        0.83547       -2.49661
C         -3.41521        2.66493        3.59495
H         -4.30865        1.19194        2.29312
C         -1.14675        3.32104        3.06928
H         -0.25516        2.33970        1.36194
C         -5.56357       -2.56380        0.87140
H         -4.41625       -3.13575        2.61790
H         -6.47083       -1.78200       -0.92922
C         -3.43220        3.24309       -3.35202
H         -4.93215        4.07533       -2.02947
H         -1.83431        2.24271       -4.42033
C         -2.28166        3.43218        3.88038
H         -4.30419        2.74609        4.22614
H         -0.25400        3.91293        3.28755
H         -6.33379       -3.32353        1.02736
H         -3.71760        3.87206       -4.19945
H         -2.28098        4.11279        4.73566
O          1.19177       -0.20605       -3.03045
72
TS3-1anti-L	Energy: -2379934.8518624
P          0.95331        0.29365        0.38752
C         -0.77147        0.79581       -0.70370
C         -1.47546       -0.30289       -1.15646
C         -1.09048       -1.70165       -0.79151
C         -0.89673       -2.12366        0.55755
C         -0.63083       -3.48264        0.81034
H         -0.46156       -3.79346        1.84379
C         -0.54994       -4.42304       -0.21418
H         -0.32544       -5.46678        0.01732
C         -0.74918       -4.01421       -1.53706
H         -0.68412       -4.73524       -2.35573
C         -1.02862       -2.67818       -1.80932
H         -1.18235       -2.36078       -2.84332
C         -0.94855       -1.20398        1.73371
C         -0.09530       -0.08061        1.82791
C         -0.11562        0.74664        2.95567
H          0.54962        1.61259        2.99007
C         -0.99081        0.46716        4.00964
H         -1.01097        1.11566        4.88914
C         -1.83939       -0.64094        3.93251
H         -2.52974       -0.86102        4.75061
C         -1.81169       -1.47129        2.80702
H         -2.47997       -2.33398        2.74741
C          2.25573       -1.02522        0.56913
C          3.15261       -0.89963        1.64151
H          3.06652       -0.05465        2.32854
C          4.16512       -1.84504        1.81864
H          4.86726       -1.73814        2.64949
C          4.28346       -2.92162        0.93225
H          5.07616       -3.66093        1.07290
C          3.39064       -3.04663       -0.13592
H          3.47887       -3.88424       -0.83227
C          2.38290       -2.09694       -0.32209
H          1.69149       -2.19880       -1.16105
C         -1.21665        2.22885       -0.58593
C         -2.31592        2.44672        0.46473
H         -1.56798        2.59139       -1.56914
H         -0.34361        2.84956       -0.33482
C         -2.67936        3.92044        0.65129
H         -3.21731        1.87848        0.17829
H         -1.98501        2.02244        1.42633
C         -3.77122        4.13458        1.69999
H         -1.77177        4.48250        0.93641
H         -3.00232        4.34406       -0.31734
H         -4.01309        5.20203        1.82558
H         -4.70111        3.61120        1.41976
H         -3.45829        3.74296        2.68255
C         -2.80874       -0.16515       -1.87381
C         -3.98988       -0.70190       -1.04963
H         -2.76840       -0.70964       -2.83410
H         -2.98405        0.89037       -2.13256
C         -5.34641       -0.47179       -1.71881
H         -3.84569       -1.78084       -0.86653
H         -3.98310       -0.22582       -0.05321
C         -6.51773       -1.01714       -0.90126
H         -5.48665        0.61082       -1.89261
H         -5.34110       -0.93863       -2.72079
H         -7.48245       -0.83757       -1.40198
H         -6.41995       -2.10421       -0.74214
H         -6.56306       -0.54215        0.09322
Ni         0.64477        0.23796       -1.73102
O          1.69411        1.66324        0.69069
Al         2.89085        2.46550       -0.45766
C          4.72818        2.13273        0.14021
C          2.18904        4.21718       -1.00021
Cl         2.61767        1.07383       -2.39417
H          5.47656        2.53227       -0.56632
H          4.92401        2.60472        1.12037
H          4.92149        1.05242        0.25271
H          2.90665        4.77793       -1.62433
H          1.25825        4.12009       -1.58521
H          1.95821        4.84943       -0.12353
91
TS3-1'syn-PhMe	Energy: -2859727.5341235
P         -0.54363        0.90256        0.79490
C         -1.50706        0.43754       -0.87941
C         -1.83021       -0.91036       -0.96493
C         -1.60473       -1.85687        0.17459
C         -2.05823       -1.59972        1.50208
C         -1.87266       -2.59008        2.48244
H         -2.19834       -2.37776        3.50295
C         -1.25239       -3.80281        2.19553
H         -1.08992       -4.53372        2.99020
C         -0.81430       -4.06290        0.89420
H         -0.31048       -5.00267        0.65686
C         -1.00336       -3.10699       -0.09749
H         -0.65281       -3.31041       -1.11148
C         -2.74438       -0.33708        1.89592
C         -2.15591        0.93287        1.67088
C         -2.84340        2.09743        2.03555
H         -2.40422        3.07660        1.83661
C         -4.09966        2.01975        2.64475
H         -4.62469        2.93626        2.92560
C         -4.67634        0.77219        2.89289
H         -5.65831        0.70330        3.36742
C         -3.99972       -0.39295        2.52150
H         -4.45859       -1.36926        2.69602
C          0.11752        2.59278        0.59486
C          0.70718        3.00246       -0.61006
H          0.68899        2.33363       -1.47102
C          1.37028        4.22805       -0.69437
H          1.84474        4.51953       -1.63344
C          1.45984        5.05146        0.43100
H          1.98591        6.00748        0.36903
C          0.90168        4.63708        1.64594
H          0.99457        5.26598        2.53488
C          0.24555        3.40777        1.73373
H         -0.14372        3.06529        2.69463
C         -2.04956        1.51315       -1.79786
C         -3.55073        1.77026       -1.58841
H         -1.86656        1.24101       -2.85316
H         -1.51191        2.45698       -1.63987
C         -4.08633        2.91799       -2.44585
H         -4.11874        0.85182       -1.81016
H         -3.73409        1.98505       -0.52323
C         -5.58073        3.16648       -2.23803
H         -3.52002        3.83870       -2.21479
H         -3.88806        2.70289       -3.51207
H         -5.94618        4.00096       -2.85755
H         -6.17237        2.27237       -2.49751
H         -5.79875        3.40893       -1.18440
C         -2.57038       -1.49763       -2.15451
C         -3.96103       -2.03913       -1.78735
H         -1.97166       -2.32090       -2.58315
H         -2.66210       -0.74738       -2.95336
C         -4.75461       -2.52882       -3.00014
H         -3.84960       -2.86104       -1.05982
H         -4.53222       -1.25225       -1.26380
C         -6.13059       -3.08363       -2.63059
H         -4.87001       -1.69725       -3.71944
H         -4.16923       -3.30366       -3.52821
H         -6.68311       -3.42745       -3.51948
H         -6.04204       -3.93844       -1.93937
H         -6.74595       -2.31787       -2.12898
Ni         0.27724       -0.37987       -0.80773
P          2.41835       -0.41112       -0.22982
C          3.35278        1.00936       -0.93236
C          3.32799       -1.90450       -0.79885
C          3.18588        1.34571       -2.28894
C          4.19803        1.80240       -0.14077
C          2.75946       -3.16337       -0.52608
C          4.55324       -1.84712       -1.48321
C          3.84732        2.44423       -2.84022
H          2.51902        0.74016       -2.90927
C          4.85135        2.91169       -0.68926
H          4.34073        1.55904        0.91303
C          3.40336       -4.33330       -0.93002
H          1.81698       -3.22213        0.02114
C          5.19210       -3.02345       -1.88970
H          5.01447       -0.88140       -1.70115
C          4.67904        3.23487       -2.03746
H          3.70854        2.69017       -3.89645
H          5.49806        3.52476       -0.05635
C          4.62146       -4.26954       -1.61678
H          2.95150       -5.30285       -0.70312
H          6.14557       -2.96200       -2.42155
H          5.19090        4.10126       -2.46455
H          5.12380       -5.18685       -1.93454
O          0.33332        0.32965        2.02674
Al         2.01102       -0.31794        2.18311
C          3.13752        0.85891        3.27402
Cl         1.90787       -2.39020        2.79045
H          4.20424        0.57691        3.24195
H          3.05307        1.91231        2.95402
H          2.82392        0.81289        4.33198
91
TS3-1'anti-PhMe	Energy: -2859729.1120212
P         -0.47906       -0.49388        0.92071
C         -1.51956        0.90242       -0.27082
C         -2.12682        0.37445       -1.38607
C         -1.99989       -1.07775       -1.73015
C         -2.39324       -2.12599       -0.84701
C         -2.31439       -3.45653       -1.29702
H         -2.59988       -4.25437       -0.60786
C         -1.85322       -3.77899       -2.57246
H         -1.78863       -4.82459       -2.88218
C         -1.46177       -2.75507       -3.44002
H         -1.08595       -2.98778       -4.43934
C         -1.55224       -1.42890       -3.02355
H         -1.25241       -0.62932       -3.70530
C         -2.86026       -1.89703        0.55144
C         -2.05456       -1.21743        1.49242
C         -2.46473       -1.09044        2.82429
H         -1.81697       -0.56734        3.53136
C         -3.69049       -1.62177        3.23357
H         -4.01094       -1.51525        4.27295
C         -4.50247       -2.28719        2.31059
H         -5.46522       -2.69936        2.62300
C         -4.08466       -2.42990        0.98438
H         -4.71860       -2.95318        0.26417
C          0.60420       -2.01247        0.87701
C          1.17876       -2.44542        2.08229
H          0.99551       -1.89591        3.00690
C          2.02649       -3.55608        2.08825
H          2.48588       -3.87635        3.02675
C          2.30311       -4.23799        0.89963
H          2.97849       -5.09715        0.90570
C          1.73315       -3.80555       -0.30124
H          1.96242       -4.31984       -1.23725
C          0.88963       -2.69387       -0.31520
H          0.47355       -2.34783       -1.26276
C         -1.74751        2.24621        0.36403
C         -2.72646        2.23699        1.54719
H         -2.11514        2.94951       -0.40440
H         -0.78444        2.65070        0.70806
C         -2.99303        3.63737        2.10065
H         -3.67521        1.76235        1.24029
H         -2.31012        1.60489        2.34532
C         -3.93445        3.63018        3.30525
H         -2.03013        4.10039        2.38235
H         -3.41335        4.27555        1.30142
H         -4.11213        4.64701        3.69022
H         -4.91353        3.19447        3.04326
H         -3.51719        3.02787        4.12954
C         -3.07385        1.17115       -2.26504
C         -4.54328        0.89598       -1.90437
H         -2.91069        0.90970       -3.32390
H         -2.86813        2.24916       -2.17622
C         -5.53825        1.65165       -2.78748
H         -4.73565       -0.18970       -1.97292
H         -4.70731        1.16301       -0.84567
C         -6.99585        1.38075       -2.41351
H         -5.33207        2.73561       -2.72136
H         -5.36682        1.37665       -3.84422
H         -7.69237        1.93504       -3.06255
H         -7.23638        0.30801       -2.50277
H         -7.20067        1.67783       -1.37125
Ni         0.13796        0.34791       -0.95098
P          2.22222        0.77931       -0.30828
C          3.48302       -0.50847       -0.66870
C          2.87713        2.32691       -1.05325
C          3.67789       -0.90572       -2.00548
C          4.20704       -1.15483        0.34456
C          4.25039        2.59660       -1.17096
C          1.95455        3.30276       -1.47079
C          4.58098       -1.92043       -2.32217
H          3.10800       -0.41622       -2.80032
C          5.10322       -2.18126        0.02431
H          4.06577       -0.86833        1.38744
C          4.68683        3.81826       -1.69179
H          4.98047        1.84763       -0.85399
C          2.39231        4.52730       -1.97908
H          0.88380        3.08796       -1.39406
C          5.29457       -2.56566       -1.30414
H          4.72358       -2.21607       -3.36515
H          5.65201       -2.68274        0.82561
C          3.76213        4.78832       -2.09293
H          5.75864        4.01549       -1.78004
H          1.66195        5.27695       -2.29512
H          5.99581       -3.36768       -1.54958
H          4.10786        5.74351       -2.49625
O          0.08577        0.37812        2.12246
Al         1.68472        1.27605        2.04677
C          1.44162        3.20798        2.26677
Cl         2.99713        0.32173        3.48226
H          1.14575        3.71387        1.33247
H          0.66241        3.41711        3.02129
H          2.37271        3.68936        2.61047
100
TS2-3-L	Energy: -2625724.0979361
P          1.19595        0.49440        0.35522
C         -1.55731       -2.13705        0.44350
C         -1.99266       -1.82404       -0.72212
C          0.43633       -2.36951        0.35252
C          1.24258       -2.32945        1.52199
C          2.24639       -3.29715        1.68329
H          2.88839       -3.24272        2.56559
C          2.48085       -4.27952        0.71607
H          3.27920       -5.01024        0.86590
C          1.68992       -4.32102       -0.43300
H          1.84904       -5.09164       -1.19139
C          0.65807       -3.39162       -0.59030
H         -0.00764       -3.47035       -1.45168
C          1.12419       -1.25036        2.54311
C          1.14182        0.10170        2.14346
C          1.07194        1.12971        3.09139
H          1.12042        2.17128        2.76186
C          0.96904        0.81212        4.45020
H          0.91013        1.61357        5.19067
C          0.94779       -0.52525        4.85748
H          0.85868       -0.77428        5.91786
C          1.03686       -1.55018        3.91019
H          1.01563       -2.59537        4.22947
C          2.95658        0.29639       -0.11837
C          3.36606       -0.82228       -0.85985
H          2.64212       -1.59080       -1.13243
C          4.70212       -0.96055       -1.24600
H          5.01138       -1.83547       -1.82377
C          5.63415        0.02141       -0.89640
H          6.67821       -0.08081       -1.20395
C          5.22896        1.13666       -0.15378
H          5.95361        1.90816        0.11818
C          3.89607        1.27893        0.23895
H          3.59068        2.16019        0.80950
C         -1.98347       -2.42829        1.84585
C         -2.33992       -1.14454        2.61469
H         -1.21146       -2.99052        2.39034
H         -2.86989       -3.08416        1.78306
C         -2.70486       -1.39975        4.07744
H         -1.48718       -0.44977        2.56559
H         -3.17620       -0.64033        2.09852
C         -2.98528       -0.10909        4.84700
H         -3.58147       -2.07138        4.12872
H         -1.87320       -1.94193        4.56113
H         -3.25153       -0.31192        5.89654
H         -2.09875        0.54601        4.84367
H         -3.81746        0.45489        4.39320
C         -3.16547       -1.80047       -1.62921
C         -4.49582       -1.48081       -0.92299
H         -3.23900       -2.78636       -2.12460
H         -2.99081       -1.07294       -2.43827
C         -5.67851       -1.37931       -1.88848
H         -4.69959       -2.24917       -0.15654
H         -4.39210       -0.52910       -0.37646
C         -6.97319       -0.94611       -1.20030
H         -5.42868       -0.65889       -2.68848
H         -5.82458       -2.35124       -2.39350
H         -7.81196       -0.89019       -1.91191
H         -7.25770       -1.65123       -0.40147
H         -6.85997        0.04924       -0.73847
Ni        -0.32810       -0.81448       -0.57586
O          0.80344        2.00584        0.25675
Al         1.11215        3.74122       -0.25702
C         -0.64061        4.66900       -0.27486
C          2.13595        3.68520       -1.95304
Cl         2.34236        4.43357        1.45273
H         -0.50452        5.76379       -0.33486
H         -1.26605        4.38288       -1.14129
H         -1.22881        4.47553        0.64107
H          1.50764        3.31702       -2.78633
H          2.50009        4.68432       -2.25268
H          3.02056        3.02659       -1.89432
C         -0.38293        0.47326       -2.31669
C         -1.29307        0.83953       -1.57177
C          0.72774        0.33080       -3.26784
C          1.04196       -1.11379       -3.68130
H          1.61921        0.78837       -2.80367
H          0.49789        0.94690       -4.15468
C          2.31205       -1.22949       -4.52354
H          1.15911       -1.72024       -2.76895
H          0.17824       -1.54223       -4.21971
C          2.67406       -2.67957       -4.84467
H          2.19136       -0.65264       -5.45798
H          3.14448       -0.75351       -3.97557
H          3.59410       -2.74497       -5.44650
H          2.83702       -3.25808       -3.91908
H          1.86873       -3.17995       -5.40846
C         -2.34459        1.49849       -0.78901
C         -3.48744        2.07371       -1.63730
H         -1.85121        2.29284       -0.20656
H         -2.74461        0.78848       -0.04921
C         -4.56321        2.73536       -0.77402
H         -3.07633        2.80634       -2.35246
H         -3.93772        1.26653       -2.24093
C         -5.74787        3.25182       -1.58977
H         -4.92091        2.00732       -0.02228
H         -4.10567        3.56224       -0.20329
H         -6.50288        3.73189       -0.94743
H         -5.42326        3.99492       -2.33684
H         -6.24444        2.42997       -2.13348
71
TS2-3-Al	Energy: -1433402.9717188
P         -0.76811       -0.12109       -0.41329
C          0.83889        0.33692        0.57220
C          1.16444       -1.07820        0.52083
C          1.65888        1.41270       -0.13525
C          1.08550        2.41687       -0.95911
C          1.95310        3.29491       -1.64142
H          1.53501        4.03124       -2.32937
C          3.33503        3.24395       -1.47479
H          3.97535        3.93987       -2.02187
C          3.88914        2.30556       -0.60192
H          4.96855        2.26587       -0.43796
C          3.05143        1.40030        0.04832
H          3.48684        0.66222        0.72245
C         -0.38755        2.59637       -1.08958
C         -1.30773        1.54417       -0.87416
C         -2.69450        1.74464       -0.95496
H         -3.38509        0.92493       -0.73822
C         -3.19347        3.00658       -1.27868
H         -4.27297        3.16165       -1.33740
C         -2.30491        4.06248       -1.49591
H         -2.68502        5.06086       -1.72665
C         -0.92799        3.86153       -1.39379
H         -0.26250        4.71662       -1.51797
C         -0.39657       -1.06794       -1.90750
C          0.32305       -0.50297       -2.97264
H          0.65095        0.53788       -2.93308
C          0.62400       -1.28524       -4.08877
H          1.18524       -0.85109       -4.91957
C          0.20274       -2.61918       -4.14519
H          0.43796       -3.22695       -5.02258
C         -0.52285       -3.17452       -3.08600
H         -0.85817       -4.21319       -3.13327
C         -0.82354       -2.40361       -1.96060
H         -1.38311       -2.82870       -1.12580
C          0.26977        0.80507        1.94315
C          1.35870        0.87894        3.01695
H         -0.50236        0.09710        2.27188
H         -0.20745        1.79184        1.82108
C          0.79546        1.28487        4.38171
H          1.84113       -0.11279        3.09668
H          2.14679        1.59172        2.71734
C          1.86123        1.33595        5.47660
H          0.30602        2.27157        4.29139
H         -0.00354        0.57797        4.66624
H          1.43041        1.63049        6.44658
H          2.34182        0.35213        5.60999
H          2.65546        2.06067        5.22907
C          2.27414       -1.59935       -0.30539
C          3.33302       -2.16797        0.68149
H          2.76590       -0.89382       -1.00253
H          1.90096       -2.45587       -0.89272
C          4.56728       -2.70703       -0.04867
H          3.64864       -1.38821        1.39799
H          2.86713       -2.96074        1.28824
C          5.60683       -3.29473        0.90585
H          4.24691       -3.47439       -0.77567
H          5.02185       -1.89539       -0.64433
H          6.48516       -3.67470        0.36028
H          5.96194       -2.53755        1.62509
H          5.18616       -4.13104        1.48832
O         -1.85014       -0.79534        0.41230
Al        -3.18735       -1.62942        1.43178
Cl        -4.97757       -0.65273        0.59820
C         -2.82034       -1.07386        3.29110
H         -3.59191       -1.44063        3.99125
H         -1.85026       -1.46469        3.65104
H         -2.79333        0.02586        3.39434
C         -3.08958       -3.53756        0.92920
H         -2.07147       -3.94485        1.07354
H         -3.76955       -4.15721        1.54085
H         -3.37401       -3.70876       -0.12483
106
TS2-2	Energy: -3030024.5088628
P          1.08785        0.31018       -0.72857
C          1.19426       -0.09603        1.36501
C          1.05551       -1.41163        1.41054
C         -0.70924       -2.41368       -0.66961
C          0.24298       -2.83900       -1.64084
C         -0.14680       -3.79065       -2.61253
H          0.54618       -4.05799       -3.41345
C         -1.40764       -4.38413       -2.60024
H         -1.67587       -5.11216       -3.37021
C         -2.31630       -4.03520       -1.59961
H         -3.30759       -4.49557       -1.56133
C         -1.96212       -3.05770       -0.66712
H         -2.71320       -2.77079        0.07229
C          1.66186       -2.35163       -1.70387
C          2.12318       -1.03485       -1.40782
C          3.48501       -0.70576       -1.52269
H          3.82799        0.30154       -1.28118
C          4.42372       -1.65529       -1.92499
H          5.47612       -1.37419       -2.00357
C          3.99956       -2.95412       -2.20285
H          4.72012       -3.72263       -2.49433
C          2.64917       -3.28444       -2.09118
H          2.34891       -4.31650       -2.27622
C         -0.14590        0.81255       -2.00503
C         -0.70707        2.09538       -1.89559
H         -0.47022        2.72780       -1.04050
C         -1.55159        2.57800       -2.89641
H         -1.98792        3.57354       -2.79247
C         -1.82111        1.79913       -4.02536
H         -2.47512        2.18251       -4.81242
C         -1.24026        0.53276       -4.15085
H         -1.43152       -0.07600       -5.03779
C         -0.41322        0.03333       -3.14240
H          0.02120       -0.95793       -3.25181
C          1.82179        0.98323        2.19422
C          3.35058        0.87682        2.29477
H          1.36746        0.93535        3.20141
H          1.56389        1.96247        1.76787
C          3.98134        2.08231        2.99359
H          3.61927       -0.05061        2.83112
H          3.76852        0.79780        1.28015
C          5.50304        1.97788        3.08704
H          3.71647        2.99217        2.42832
H          3.54207        2.19788        4.00249
H          5.93588        2.84832        3.60571
H          5.81165        1.07172        3.63671
H          5.94149        1.93557        2.07786
C          1.62555       -2.61524        2.05333
C          3.06625       -2.91879        1.60120
H          0.97633       -3.48354        1.85888
H          1.61362       -2.44088        3.14778
C          3.63945       -4.18419        2.23963
H          3.08430       -3.02189        0.50711
H          3.70807       -2.05394        1.83512
C          5.06111       -4.48512        1.76304
H          3.62601       -4.08268        3.34049
H          2.97974       -5.03985        2.00634
H          5.45909       -5.40389        2.22242
H          5.09033       -4.61367        0.66821
H          5.74729       -3.65904        2.01361
Ni        -0.41183       -0.86971        0.43655
P         -2.43414        0.20719        0.72228
C         -3.90853       -0.20449       -0.28562
C         -2.43750        2.03968        0.81792
C         -2.87567       -0.31460        2.43589
C         -3.71706       -0.39719       -1.66253
C         -5.19815       -0.32569        0.25717
C         -1.40027        2.65066        1.54438
C         -3.35588        2.84095        0.12557
C         -3.53905        0.53412        3.33774
C         -2.52414       -1.61281        2.84964
C         -4.80324       -0.68868       -2.49007
H         -2.71564       -0.33015       -2.08492
C         -6.28152       -0.62628       -0.57302
H         -5.35877       -0.18966        1.32887
C         -1.27187        4.03884        1.56397
H         -0.67529        2.03339        2.07705
C         -3.22559        4.23420        0.14763
H         -4.16072        2.38036       -0.45021
C         -3.85396        0.08793        4.62441
H         -3.80523        1.54956        3.03619
C         -2.84184       -2.05546        4.13593
H         -1.99360       -2.27986        2.16520
C         -6.08653       -0.80516       -1.94716
H         -4.63960       -0.83533       -3.56041
H         -7.28229       -0.72221       -0.14419
C         -2.18271        4.83467        0.85791
H         -0.44455        4.49990        2.10692
H         -3.94001        4.85158       -0.40300
C         -3.50774       -1.20642        5.02544
H         -4.37039        0.75680        5.31761
H         -2.56277       -3.06593        4.44471
H         -6.93596       -1.04151       -2.59324
H         -2.07196        5.92163        0.85811
H         -3.75274       -1.55151        6.03309
O          1.92365        1.60574       -0.56123
Al         2.78687        3.15081       -1.13577
C          2.03145        4.58617       -0.00159
C          2.57152        3.20736       -3.09755
Cl         4.87328        2.67579       -0.57738
H          2.09658        4.34064        1.07411
H          2.56191        5.54487       -0.14118
H          0.96583        4.77193       -0.22927
H          3.17077        4.01092       -3.56158
H          2.89571        2.25785       -3.56093
H          1.52029        3.36973       -3.39675
91
TS2-2-PhMe	Energy: -2859676.1388013
P          0.56930       -1.26808       -0.64854
C          1.51982        0.72750       -0.58351
C          1.03273        1.20164        0.51152
C          1.09101       -1.00622        2.15846
C          2.36093       -1.63382        2.02309
C          3.05389       -1.98623        3.20409
H          4.00579       -2.51451        3.14403
C          2.54948       -1.71001        4.47316
H          3.11914       -2.00612        5.35770
C          1.31265       -1.07521        4.60797
H          0.90036       -0.85877        5.59722
C          0.59818       -0.74490        3.45411
H         -0.38569       -0.27369        3.58661
C          2.96493       -1.97152        0.69681
C          2.24385       -1.93038       -0.52870
C          2.84304       -2.28483       -1.74871
H          2.24917       -2.23175       -2.66384
C          4.17872       -2.67749       -1.79647
H          4.63857       -2.95228       -2.74850
C          4.92082       -2.69331       -0.61255
H          5.97790       -2.96987       -0.62914
C          4.32296       -2.34632        0.59814
H          4.94863       -2.34680        1.48992
C         -0.52263       -2.78787       -0.34711
C         -1.40882       -3.23507       -1.34300
H         -1.43165       -2.74189       -2.31258
C         -2.26045       -4.31801       -1.10732
H         -2.95138       -4.63773       -1.89152
C         -2.23172       -4.98493        0.11957
H         -2.90336       -5.82717        0.30496
C         -1.33251       -4.56911        1.10720
H         -1.28948       -5.09020        2.06722
C         -0.49029       -3.47920        0.87756
H          0.18421       -3.15455        1.66924
C          2.46499        1.13915       -1.66816
C          3.93212        1.08840       -1.21582
H          2.20063        2.15203       -2.01519
H          2.32145        0.48018       -2.53849
C          4.91550        1.36017       -2.35564
H          4.08952        1.81927       -0.40234
H          4.14736        0.10049       -0.78122
C          6.37597        1.27859       -1.91052
H          4.73370        0.62932       -3.16434
H          4.70919        2.35346       -2.79407
H          7.06933        1.46928       -2.74543
H          6.59407        2.01592       -1.11940
H          6.60671        0.28029       -1.50182
C          0.99484        2.32369        1.48052
C          1.56925        3.61992        0.88191
H          1.54528        2.03112        2.39183
H         -0.04968        2.50445        1.79306
C          1.38924        4.82173        1.81103
H          2.63840        3.47162        0.65222
H          1.06984        3.81892       -0.07994
C          1.93141        6.11893        1.21092
H          0.31426        4.93829        2.03562
H          1.88583        4.61692        2.77676
H          1.79226        6.97141        1.89480
H          3.00889        6.03934        0.98918
H          1.41796        6.36088        0.26509
Ni        -0.20839       -0.18958        0.99791
P         -1.98654        0.62108       -0.25092
C         -3.55527       -0.29793        0.01555
C         -2.35829        2.35697        0.22556
C         -3.57257       -1.43859        0.83359
C         -4.73505        0.08011       -0.65102
C         -1.72339        3.42850       -0.42568
C         -3.19113        2.62802        1.32819
C         -4.74164       -2.19131        0.98012
H         -2.66001       -1.75090        1.34677
C         -5.90510       -0.66468       -0.49417
H         -4.73400        0.96002       -1.29968
C         -1.90688        4.73878        0.02793
H         -1.08645        3.24083       -1.29113
C         -3.37739        3.93894        1.77114
H         -3.69639        1.80614        1.84222
C         -5.91020       -1.80500        0.31896
H         -4.73214       -3.08348        1.61091
H         -6.81574       -0.36043       -1.01678
C         -2.72996        5.00007        1.12673
H         -1.40280        5.56036       -0.48783
H         -4.02858        4.13298        2.62765
H         -6.82542       -2.39173        0.43299
H         -2.87203        6.02539        1.47757
O          0.09693       -0.95596       -2.14217
Al        -1.25319        0.19875       -2.57259
C         -2.67144       -0.63614       -3.63318
Cl        -0.37966        1.97618       -3.45274
H         -2.25297       -1.19549       -4.48873
H         -3.28449       -1.33526       -3.04028
H         -3.35176        0.12785       -4.04722
94
TS2-2-PhH	Energy: -2884336.0769293
P          0.85149       -1.22276       -0.36629
C          1.54238        0.90028       -0.59937
C          0.89740        1.49602        0.34091
C          0.97212       -0.34618        2.40367
C          2.30133       -0.83673        2.53158
C          2.85857       -0.92718        3.82811
H          3.85199       -1.35484        3.96798
C          2.16451       -0.51725        4.96429
H          2.63170       -0.61178        5.94791
C          0.87069       -0.00539        4.84075
H          0.31159        0.31724        5.72341
C          0.29174        0.06200        3.57164
H         -0.73580        0.44283        3.50517
C          3.11260       -1.29857        1.36332
C          2.56326       -1.59203        0.08425
C          3.36788       -2.05654       -0.97019
H          2.90273       -2.26174       -1.93662
C          4.73922       -2.22959       -0.79711
H          5.35644       -2.59100       -1.62275
C          5.31023       -1.91037        0.43736
H          6.38860       -2.00582        0.58679
C          4.51096       -1.45542        1.48495
H          5.00220       -1.18851        2.42017
C         -0.13747       -2.74063        0.16589
C         -0.90994       -3.43183       -0.78362
H         -0.91782       -3.10651       -1.82062
C         -1.66306       -4.54801       -0.41212
H         -2.26567       -5.06140       -1.16532
C         -1.64958       -5.00079        0.90918
H         -2.24273       -5.87202        1.19923
C         -0.87038       -4.33143        1.85848
H         -0.84211       -4.68138        2.89372
C         -0.12642       -3.20762        1.49252
H          0.45865       -2.68926        2.25083
C          2.56466        1.19824       -1.64813
C          3.93779        1.50704       -1.03210
H          2.21751        2.04023       -2.27162
H          2.64713        0.34675       -2.33860
C          5.03721        1.66637       -2.08380
H          3.86815        2.42335       -0.41770
H          4.21364        0.69609       -0.33979
C          6.41111        1.93467       -1.46895
H          5.07804        0.74786       -2.69634
H          4.76875        2.48121       -2.78018
H          7.19070        2.03847       -2.24072
H          6.40755        2.86144       -0.87036
H          6.70885        1.11119       -0.79793
C          0.61369        2.76784        1.05406
C          0.48295        3.95838        0.09087
H          1.40440        2.94265        1.80558
H         -0.32553        2.67102        1.62952
C          0.04045        5.24199        0.79555
H          1.44448        4.11650       -0.42796
H         -0.24916        3.70005       -0.69183
C         -0.14413        6.41381       -0.16825
H         -0.90973        5.04650        1.32378
H          0.77794        5.50664        1.57472
H         -0.46121        7.32722        0.35980
H          0.79120        6.64416       -0.70513
H         -0.91069        6.18204       -0.92681
Ni        -0.21810        0.06180        0.94344
P         -2.02699        0.52565       -0.38367
C         -3.29228       -0.79968       -0.35939
C         -2.88453        2.00117        0.32762
C         -3.38793       -1.60632        0.78644
C         -4.14024       -1.05165       -1.44859
C         -3.04327        3.18924       -0.40000
C         -3.28885        1.96852        1.67438
C         -4.32940       -2.63433        0.85326
H         -2.69226       -1.45338        1.61636
C         -5.07365       -2.08993       -1.38530
H         -4.06550       -0.45164       -2.35723
C         -3.59202        4.32399        0.20851
H         -2.73106        3.23699       -1.44490
C         -3.84406        3.09752        2.27821
H         -3.16715        1.04968        2.25594
C         -5.17358       -2.87820       -0.23424
H         -4.38289       -3.26233        1.74525
H         -5.72268       -2.28593       -2.24245
C         -3.99158        4.28252        1.54655
H         -3.70332        5.24546       -0.36869
H         -4.15624        3.05650        3.32489
H         -5.90197       -3.69196       -0.19051
H         -4.41620        5.17078        2.02079
O          0.60517       -1.30736       -1.92273
Al        -0.53781       -0.52672       -3.13277
C         -1.62353       -1.90262       -4.03313
Cl         0.71347        0.58296       -4.52714
H         -2.14094       -1.46600       -4.90619
H         -0.99870       -2.72839       -4.41754
H         -2.40054       -2.34815       -3.38798
C         -1.58493        0.87468       -2.09301
H         -0.89452        1.73301       -2.05430
H         -2.46715        1.18222       -2.67956
92
TS2-2-L	Energy: -2575643.2277693
P          1.23253        0.71703       -0.26710
C         -1.87509       -0.47675        1.04023
C         -2.14025       -1.41055        0.19870
C         -0.02654       -0.89678        1.87800
C          0.61537        0.07523        2.68955
C          1.26387       -0.35364        3.86351
H          1.80736        0.38532        4.45592
C          1.27052       -1.69132        4.25943
H          1.79307       -1.98849        5.17176
C          0.58517       -2.63388        3.49230
H          0.53721       -3.68053        3.80332
C         -0.07910       -2.22444        2.33451
H         -0.67817       -2.94640        1.78515
C          0.66129        1.52293        2.35776
C          0.93036        1.95623        1.04726
C          0.98545        3.32249        0.74576
H          1.17138        3.64507       -0.27823
C          0.75679        4.26906        1.74715
H          0.77703        5.33244        1.49785
C          0.48873        3.85089        3.05344
H          0.29735        4.58661        3.83860
C          0.44545        2.48844        3.35642
H          0.20826        2.16533        4.37278
C          3.00281        0.29563       -0.04312
C          3.39412       -0.73826        0.82270
H          2.64283       -1.31166        1.36817
C          4.74766       -1.05384        0.96351
H          5.04846       -1.85936        1.63853
C          5.71293       -0.35043        0.23414
H          6.77094       -0.60362        0.34091
C          5.32228        0.67090       -0.63882
H          6.07387        1.21519       -1.21643
C          3.97018        0.99550       -0.77997
H          3.65047        1.77737       -1.47280
C         -2.45964        0.71615        1.72006
C         -2.61938        1.90652        0.75873
H         -1.86750        1.01385        2.59420
H         -3.44880        0.40903        2.10297
C         -3.06989        3.18648        1.46375
H         -1.66534        2.09460        0.24428
H         -3.33494        1.63389       -0.03609
C         -3.26754        4.35090        0.49276
H         -4.00494        2.99164        2.02217
H         -2.31129        3.45633        2.21949
H         -3.54724        5.27524        1.02359
H         -2.35032        4.54349       -0.08536
H         -4.06475        4.12799       -0.23617
C         -3.28289       -2.13014       -0.41450
C         -4.64649       -1.65462        0.10741
H         -3.17609       -3.21651       -0.24042
H         -3.24356       -2.00402       -1.51045
C         -5.82340       -2.38589       -0.54216
H         -4.68242       -1.78846        1.20318
H         -4.73806       -0.56942       -0.07350
C         -7.18171       -1.90696       -0.02896
H         -5.77166       -2.25252       -1.63797
H         -5.71933       -3.47217       -0.36484
H         -8.01116       -2.44696       -0.51235
H         -7.27246       -2.05862        1.05977
H         -7.32335       -0.83105       -0.22499
Ni        -0.25837       -0.92745       -0.07618
O          1.16517        1.51383       -1.62340
Al        -0.00196        2.14625       -2.91801
C         -1.63662        1.00605       -2.86387
C          1.07010        2.15028       -4.57525
Cl        -0.52203        4.18151       -2.24313
H         -1.57036        0.13519       -3.54187
H         -1.86434        0.62625       -1.85204
H         -2.51824        1.58917       -3.18336
H          1.97169        2.78129       -4.47830
H          1.41435        1.13274       -4.84100
H          0.50187        2.53315       -5.44185
C          1.07447       -4.26658        0.06860
C         -0.29672       -4.45270       -0.52779
C          2.22416       -3.89175       -0.50766
H          1.11708       -4.47727        1.14235
C         -0.64829       -3.77849       -1.86569
H         -1.03127       -4.10965        0.22006
H         -0.49143       -5.53727       -0.63264
C          2.45791       -3.56061       -1.95905
H          3.09692       -3.79167        0.14689
C         -0.44978       -2.27782       -2.00963
H         -1.71070       -3.98967       -2.05781
H         -0.10546       -4.27379       -2.68490
C          2.13871       -2.10530       -2.33373
H          1.90047       -4.24759       -2.61100
H          3.52155       -3.72939       -2.19058
C          0.72530       -1.60060       -2.19980
H         -1.33961       -1.72143       -2.31086
H          2.81507       -1.42805       -1.79361
H          2.39155       -1.94957       -3.40014
H          0.61700       -0.58433       -2.58260
71
TS2-2-Al	Energy: -1433396.5240025
P          0.03688        0.00762       -1.04281
C         -0.69931       -0.66507        0.57687
C         -1.43060        0.32651        1.31502
C         -3.86759        0.75883        1.99565
C         -2.85242        0.11706        1.24765
C         -3.21357       -0.70449        0.14322
C         -4.55931       -0.88278       -0.19231
H         -4.82481       -1.51713       -1.04043
C         -5.54829       -0.21683        0.53665
H         -6.59687       -0.31389        0.24530
C         -5.19925        0.58526        1.63848
H         -5.98376        1.07715        2.21906
C         -0.20030        1.78274       -1.29233
C          0.86502        2.67502       -1.08622
H          1.84405        2.31068       -0.76758
C          0.65558        4.04466       -1.26227
H          1.48256        4.73960       -1.09888
C         -0.60215        4.52402       -1.64406
H         -0.75853        5.59732       -1.77932
C         -1.65893        3.63261       -1.86225
H         -2.63829        4.00545       -2.17154
C         -1.45984        2.26137       -1.69247
H         -2.28037        1.56092       -1.86623
C         -0.03068       -1.92200        1.12214
C          1.28276       -1.66608        1.86433
H          0.15771       -2.60048        0.27316
H         -0.75651       -2.43127        1.77921
C          2.03952       -2.95257        2.20332
H          1.93541       -1.02573        1.25368
H          1.08489       -1.10591        2.78955
C          3.38821       -2.65992        2.86306
H          1.42000       -3.59078        2.86024
H          2.20017       -3.53293        1.27731
H          3.94021       -3.58602        3.08905
H          4.01449       -2.03863        2.20261
H          3.25649       -2.10572        3.80765
C         -0.92424        1.67544        1.76817
C          0.55731        1.80406        2.14325
H         -1.54227        1.96234        2.63780
H         -1.19375        2.42327        1.00180
C          0.85401        1.44125        3.60185
H          1.18671        1.19510        1.47804
H          0.87980        2.84236        1.96118
C          2.34943        1.42430        3.91633
H          0.33331        2.15813        4.26349
H          0.40935        0.45632        3.83127
H          2.53888        1.16305        4.96972
H          2.88047        0.70181        3.27717
H          2.80344        2.41083        3.72568
O          1.45479       -0.40421       -1.47410
Al         3.32308       -0.33390       -1.52260
Cl         3.72544        0.81024        0.34809
C          3.77695        0.75889       -3.09955
H          3.47949        0.26637       -4.04368
H          3.27680        1.74371       -3.07658
H          4.86261        0.95143       -3.16747
C          3.93006       -2.19849       -1.33667
H          3.54619       -2.66238       -0.41151
H          3.59712       -2.82961       -2.18086
H          5.03165       -2.26948       -1.29682
C         -2.07640       -1.42614       -0.53493
C         -1.25941       -1.00309       -1.71347
C         -2.38340       -2.85579       -0.53494
C         -0.99992       -1.87727       -2.77234
C         -2.15993       -3.65849       -1.63673
H         -2.87662       -3.27186        0.34620
C         -1.52377       -3.16937       -2.79817
H         -0.30086       -1.55750       -3.55156
H         -2.47255       -4.70601       -1.59903
H         -1.35038       -3.82398       -3.65408
H         -3.60748        1.36740        2.86393
91
TS2-2'-PhMe	Energy: -2859675.7752600
P          0.53379       -1.23900       -0.63591
C          1.61793        0.71861       -0.66306
C          1.16301        1.26016        0.41448
C          1.16081       -0.88941        2.15373
C          2.38051       -1.60725        2.00813
C          3.08091       -1.96879        3.18214
H          3.99151       -2.56489        3.11599
C          2.63209       -1.61752        4.45354
H          3.20417       -1.92420        5.33292
C          1.44625       -0.89380        4.59775
H          1.07747       -0.61729        5.58925
C          0.72481       -0.55126        3.45175
H         -0.21874       -0.00585        3.59282
C          2.92040       -2.03450        0.67950
C          2.16762       -1.99662       -0.52748
C          2.70614       -2.44191       -1.74638
H          2.08895       -2.39074       -2.64614
C          4.01113       -2.92457       -1.81277
H          4.42290       -3.27091       -2.76347
C          4.78556       -2.93918       -0.64966
H          5.82131       -3.28616       -0.68222
C          4.24779       -2.50218        0.56007
H          4.89831       -2.50615        1.43384
C         -0.65322       -2.64417       -0.22409
C         -1.71843       -2.95957       -1.08548
H         -1.84450       -2.43679       -2.03120
C         -2.63766       -3.95480       -0.74258
H         -3.46924       -4.16666       -1.41898
C         -2.50108       -4.66254        0.45306
H         -3.22599       -5.43523        0.72202
C         -1.42873       -4.37549        1.30507
H         -1.30279       -4.93028        2.23852
C         -0.51835       -3.37107        0.97385
H          0.29506       -3.14679        1.66291
C          2.57614        1.03108       -1.76836
C          4.04318        0.85450       -1.34609
H          2.41687        2.06657       -2.11774
H          2.35788        0.37789       -2.62883
C          5.02350        1.02185       -2.50837
H          4.27971        1.57944       -0.54662
H          4.17857       -0.14167       -0.90104
C          6.47908        0.81451       -2.08868
H          4.76109        0.29903       -3.30207
H          4.89979        2.02393       -2.95832
H          7.17016        0.93022       -2.93899
H          6.77810        1.53972       -1.31305
H          6.62606       -0.19495       -1.66919
C          1.19885        2.42445        1.33410
C          1.84827        3.65880        0.68507
H          1.73662        2.13578        2.25426
H          0.16926        2.67964        1.64388
C          1.75950        4.90156        1.57283
H          2.90236        3.43318        0.44779
H          1.35102        3.85974       -0.27817
C          2.38330        6.13816        0.92584
H          0.69712        5.09821        1.80264
H          2.25022        4.69537        2.54111
H          2.30808        7.02028        1.58140
H          3.45107        5.97779        0.70094
H          1.88022        6.38391       -0.02471
Ni        -0.12120       -0.05150        0.98818
P         -1.92125        0.74478       -0.24237
C         -3.44648       -0.19198        0.16491
C         -2.28603        2.49931        0.16045
C         -3.45868       -1.05262        1.27529
C         -4.59023       -0.11176       -0.64845
C         -1.54157        3.52161       -0.45537
C         -3.22331        2.84768        1.15013
C         -4.58979       -1.81611        1.57282
H         -2.56392       -1.14509        1.89722
C         -5.72349       -0.86974       -0.34534
H         -4.58483        0.52535       -1.53466
C         -1.71476        4.85530       -0.07681
H         -0.81926        3.27331       -1.23331
C         -3.40086        4.18371        1.51864
H         -3.81627        2.06814        1.63490
C         -5.72558       -1.72350        0.76353
H         -4.57683       -2.49146        2.43163
H         -6.60556       -0.80330       -0.98743
C         -2.64373        5.19255        0.91271
H         -1.12333        5.63480       -0.56438
H         -4.13508        4.43784        2.28782
H         -6.61116       -2.32263        0.99124
H         -2.78231        6.23624        1.20565
O          0.05566       -0.93608       -2.12826
Al        -1.16639        0.35453       -2.56396
C         -0.41093        1.89979       -3.49998
Cl        -2.79365       -0.57188       -3.64963
H         -1.19644        2.63062       -3.75679
H          0.37409        2.42884       -2.93781
H          0.04043        1.56244       -4.44989
106
TS2-1	Energy: -3030052.1217079
P         -1.55921       -0.09991       -0.20185
C          1.08953        2.29760       -0.96841
C          2.06266        1.53620       -0.60505
C         -0.05904        1.28204       -2.37843
C         -1.36564        1.70463       -2.71653
C         -1.75669        1.66505       -4.06695
H         -2.78224        1.94135       -4.32256
C         -0.88613        1.23523       -5.07142
H         -1.22417        1.20821       -6.11012
C          0.41524        0.85642       -4.73916
H          1.12135        0.54975       -5.51515
C          0.82754        0.90813       -3.40388
H          1.86518        0.68332       -3.15529
C         -2.35721        2.14674       -1.69979
C         -2.58270        1.39725       -0.52609
C         -3.56539        1.80505        0.38542
H         -3.78584        1.20333        1.26761
C         -4.29888        2.97297        0.15777
H         -5.05521        3.28137        0.88342
C         -4.06367        3.73399       -0.98947
H         -4.62365        4.65589       -1.16544
C         -3.10763        3.31388       -1.91688
H         -2.91902        3.90922       -2.81370
C         -2.43644       -1.43470       -1.08924
C         -1.94653       -1.90482       -2.31514
H         -1.04040       -1.46702       -2.74253
C         -2.61025       -2.93956       -2.98000
H         -2.22341       -3.31043       -3.93260
C         -3.75840       -3.50649       -2.41857
H         -4.27403       -4.32002       -2.93594
C         -4.24419       -3.03919       -1.19119
H         -5.13828       -3.48648       -0.74912
C         -3.58689       -2.00599       -0.52059
H         -3.95661       -1.65274        0.44691
C          0.51614        3.66709       -0.82460
C         -0.17790        3.84187        0.53796
H         -0.18858        3.89525       -1.63612
H          1.35038        4.38486       -0.91644
C         -0.87542        5.19332        0.69464
H         -0.91354        3.03448        0.67045
H          0.56844        3.70287        1.34035
C         -1.62887        5.31437        2.01934
H         -0.13196        6.00678        0.60269
H         -1.58258        5.32565       -0.14327
H         -2.11814        6.29647        2.11924
H         -2.40577        4.53723        2.09784
H         -0.95195        5.18417        2.87982
C          3.45652        1.54955       -0.10176
C          4.00771        2.95711        0.15946
H          4.10153        1.01598       -0.82337
H          3.51431        0.94703        0.82043
C          5.44200        2.94338        0.69283
H          3.96155        3.54504       -0.77470
H          3.34823        3.47473        0.87902
C          5.99980        4.34223        0.95631
H          5.47487        2.34751        1.62315
H          6.09034        2.41130       -0.02714
H          7.03144        4.30279        1.34068
H          6.00898        4.94761        0.03435
H          5.38699        4.88164        1.69790
Ni         0.51602        0.38385       -0.74522
P          1.48049       -1.41809        0.17043
C          0.61933       -3.03035       -0.03655
C          1.75789       -1.25554        1.97041
C          3.14259       -1.68435       -0.58531
C          0.92086       -3.91018       -1.08922
C         -0.45372       -3.32662        0.82120
C          2.19439       -2.34034        2.75081
C          1.52028       -0.01500        2.58053
C          3.23770       -1.60967       -1.98649
C          4.31112       -1.88226        0.16354
C          0.15016       -5.05863       -1.28688
H          1.75750       -3.71101       -1.76005
C         -1.21938       -4.47505        0.61708
H         -0.71057       -2.65222        1.63583
C          2.42223       -2.17080        4.11722
H          2.34113       -3.32060        2.29105
C          1.73819        0.14722        3.95085
H          1.13911        0.81817        1.98682
C          4.47119       -1.74322       -2.62581
H          2.33846       -1.43320       -2.58090
C          5.54893       -2.00374       -0.47768
H          4.26706       -1.92256        1.25272
C         -0.92549       -5.34038       -0.44010
H          0.39227       -5.73441       -2.11107
H         -2.05951       -4.67998        1.28430
C          2.19789       -0.92610        4.71723
H          2.75637       -3.01806        4.72081
H          1.52230        1.10895        4.42062
C          5.63349       -1.93653       -1.87045
H          4.52668       -1.68582       -3.71583
H          6.45261       -2.14737        0.11995
H         -1.53504       -6.23208       -0.60539
H          2.35841       -0.80156        5.79084
H          6.60222       -2.02970       -2.36754
O         -1.67963       -0.42103        1.32906
Al        -2.18731       -0.30442        3.08966
C         -1.73154        1.53687        3.67498
C         -1.45650       -1.86715        4.05621
Cl        -4.39410       -0.55824        2.96606
H         -1.74238        1.64343        4.77482
H         -0.72805        1.84815        3.33116
H         -2.44565        2.27783        3.27492
H         -0.36337       -1.97956        3.97837
H         -1.69208       -1.78605        5.13305
H         -1.91503       -2.81043        3.70874
106
TS2-1'	Energy: -3030044.1594724
P          1.56678        1.02550        0.22340
C         -0.43748       -2.37319       -0.04951
C          0.70537       -2.35098       -0.63262
C          0.65146       -0.73863       -2.05588
C          1.85158       -0.26431       -2.63433
C          1.85368        0.04060       -4.01095
H          2.75957        0.46496       -4.45059
C          0.72838       -0.15621       -4.81273
H          0.76494        0.09486       -5.87549
C         -0.42915       -0.69576       -4.24802
H         -1.31110       -0.89461       -4.86240
C         -0.45199       -1.00362       -2.88583
H         -1.34387       -1.45963       -2.45722
C          3.11322       -0.07079       -1.86673
C          3.12990        0.54597       -0.59954
C          4.34014        0.74701        0.07634
H          4.33026        1.22710        1.05507
C          5.54238        0.30756       -0.47933
H          6.47814        0.44760        0.06663
C          5.53539       -0.32789       -1.72448
H          6.46792       -0.69726       -2.15829
C          4.33436       -0.50460       -2.41396
H          4.33507       -1.01623       -3.37909
C          1.37623        2.79164       -0.20932
C          1.89434        3.33167       -1.39594
H          2.47234        2.70449       -2.07804
C          1.67817        4.67661       -1.70678
H          2.08973        5.09295       -2.62993
C          0.93990        5.48701       -0.83976
H          0.76641        6.53754       -1.08657
C          0.42218        4.95187        0.34475
H         -0.15697        5.58188        1.02410
C          0.64074        3.61067        0.66212
H          0.24399        3.19278        1.59038
C         -1.44200       -3.26178        0.57444
C         -2.29227       -4.00548       -0.46711
H         -2.08572       -2.69550        1.26238
H         -0.89265       -3.98473        1.20499
C         -3.31467       -4.95268        0.16245
H         -2.81414       -3.26903       -1.10067
H         -1.62408       -4.57119       -1.14037
C         -4.20719       -5.63786       -0.87198
H         -2.78542       -5.71147        0.76656
H         -3.94015       -4.38518        0.87387
H         -4.93274       -6.31833       -0.39818
H         -4.77335       -4.89317       -1.45599
H         -3.60920       -6.23015       -1.58481
C          1.94988       -3.11778       -0.91385
C          3.03766       -2.95382        0.15853
H          2.35708       -2.84978       -1.90062
H          1.65389       -4.18077       -0.97895
C          4.28454       -3.78134       -0.15968
H          3.30843       -1.89202        0.23358
H          2.62586       -3.22186        1.14466
C          5.42593       -3.55828        0.83224
H          4.01480       -4.85353       -0.18678
H          4.63132       -3.53046       -1.17936
H          6.29352       -4.19737        0.60075
H          5.76310       -2.50956        0.81231
H          5.10777       -3.77699        1.86424
Ni         0.03519       -0.52008       -0.22497
P         -1.96690        0.51896        0.24539
C         -2.11314        2.13849       -0.64093
C         -2.45956        0.88079        1.97370
C         -3.41339       -0.40761       -0.45126
C         -1.37891        2.32269       -1.82357
C         -2.94764        3.17440       -0.19151
C         -1.45089        0.91100        2.94612
C         -3.78974        1.15395        2.35136
C         -3.71407       -0.30465       -1.82110
C         -4.18474       -1.27345        0.34311
C         -1.49704        3.50578       -2.55549
H         -0.69828        1.54522       -2.16945
C         -3.05778        4.36004       -0.92171
H         -3.50655        3.07089        0.73862
C         -1.76155        1.20666        4.27762
H         -0.42326        0.69267        2.66440
C         -4.09538        1.45152        3.67970
H         -4.59142        1.12539        1.61073
C         -4.74888       -1.05696       -2.38197
H         -3.14184        0.37221       -2.45778
C         -5.23018       -2.01219       -0.21737
H         -3.97845       -1.37147        1.40979
C         -2.33776        4.52723       -2.10793
H         -0.90893        3.63348       -3.46672
H         -3.70621        5.16011       -0.55550
C         -3.08096        1.47616        4.64500
H         -0.96331        1.21225        5.02047
H         -5.13010        1.66037        3.96352
C         -5.51224       -1.91323       -1.58211
H         -4.96552       -0.96395       -3.44920
H         -5.82146       -2.67574        0.41797
H         -2.41974        5.45862       -2.67375
H         -3.32363        1.70086        5.68683
H         -6.32633       -2.49635       -2.01938
O          1.85060        1.03219        1.77760
Al         2.28040        0.00720        3.25364
C          1.80945        1.13280        4.81555
C          4.14928       -0.63187        3.16093
Cl         0.89497       -1.72650        3.03140
H          1.31803        0.55884        5.62144
H          2.71604        1.58617        5.25633
H          1.14078        1.96812        4.54259
H          4.35502       -1.29480        4.02150
H          4.37704       -1.21054        2.25264
H          4.88217        0.19436        3.21984
91
TS2-1-PhMe	Energy: -2859725.9868483
P         -1.69363       -0.03320        0.61058
C          1.02313        1.94693       -1.08826
C          1.84675        0.95986       -1.09897
C         -0.80382        1.37132       -1.79851
C         -1.94873        2.16508       -1.52203
C         -2.83318        2.47578       -2.56808
H         -3.72749        3.06239       -2.34409
C         -2.62735        1.99572       -3.86478
H         -3.33741        2.24394       -4.65732
C         -1.51398        1.19690       -4.13506
H         -1.33525        0.81797       -5.14461
C         -0.60111        0.91582       -3.11374
H          0.30697        0.35300       -3.34284
C         -2.28576        2.60687       -0.14050
C         -2.24928        1.68534        0.92724
C         -2.54672        2.09593        2.23109
H         -2.48664        1.36864        3.04294
C         -2.89281        3.42649        2.48497
H         -3.11098        3.74750        3.50642
C         -2.95076        4.34294        1.43143
H         -3.21039        5.38650        1.62572
C         -2.65408        3.93335        0.12851
H         -2.67373        4.65763       -0.68950
C         -3.14436       -0.95364       -0.03152
C         -3.51234       -0.88836       -1.38568
H         -2.96143       -0.25578       -2.08102
C         -4.57670       -1.65792       -1.85938
H         -4.85534       -1.59980       -2.91479
C         -5.27315       -2.50745       -0.99295
H         -6.10014       -3.11572       -1.36854
C         -4.90209       -2.58230        0.35270
H         -5.43641       -3.25102        1.03251
C         -3.84245       -1.80881        0.83455
H         -3.53712       -1.87576        1.88042
C          0.93010        3.40576       -0.78270
C          0.89760        3.65711        0.73471
H          0.05605        3.86836       -1.26377
H          1.82234        3.88610       -1.22222
C          0.76068        5.13456        1.10063
H          0.06488        3.08914        1.17562
H          1.80858        3.23195        1.18897
C          0.65891        5.35574        2.61003
H          1.61850        5.70003        0.69174
H         -0.13858        5.54512        0.60677
H          0.56730        6.42487        2.86112
H         -0.22067        4.83309        3.02024
H          1.54656        4.96053        3.13119
C          3.29430        0.64541       -1.13510
C          4.16439        1.78098       -1.68737
H          3.46902       -0.28199       -1.70648
H          3.61496        0.40046       -0.10994
C          5.65150        1.41897       -1.71707
H          3.82246        2.04643       -2.70401
H          4.01742        2.68547       -1.07024
C          6.53633        2.54417       -2.25383
H          5.97534        1.14156       -0.69764
H          5.78949        0.50940       -2.32953
H          7.59973        2.25601       -2.26441
H          6.25334        2.81660       -3.28468
H          6.44276        3.45353       -1.63644
Ni         0.15874        0.18183       -0.56923
P          0.93447       -1.68244        0.44466
C         -0.00639       -3.14686       -0.15772
C          2.69030       -2.19551        0.31938
C         -0.85576       -3.05049       -1.27098
C          0.05754       -4.36504        0.54434
C          3.15031       -2.95633       -0.76904
C          3.60970       -1.78337        1.30069
C         -1.64002       -4.13846       -1.66601
H         -0.91828       -2.10826       -1.81953
C         -0.71595       -5.45505        0.14206
H          0.71064       -4.45461        1.41637
C          4.50267       -3.28959       -0.87931
H          2.44486       -3.28621       -1.53607
C          4.96242       -2.11448        1.18440
H          3.27182       -1.17526        2.14404
C         -1.57186       -5.34200       -0.96074
H         -2.31296       -4.03624       -2.52062
H         -0.66038       -6.39421        0.69876
C          5.41386       -2.86580        0.09434
H          4.84749       -3.88037       -1.73216
H          5.66668       -1.78365        1.95216
H         -2.18730       -6.19234       -1.26563
H          6.47209       -3.12442        0.00551
O         -1.47113       -0.65238        2.07466
Al         0.14600       -1.18069        2.68486
C          0.07319       -2.61637        4.00695
Cl         1.29474        0.60113        3.18843
H         -0.53537       -3.46227        3.64323
H          1.08035       -3.00356        4.23903
H         -0.37069       -2.27166        4.95707
94
TS2-1-PhH	Energy: -2884384.3655777
P          0.74676        1.17479        0.66388
C          1.04764       -1.69179       -1.74567
C         -0.17381       -2.04253       -1.57463
C          1.21759        0.36637       -2.10186
C          2.46060        1.01569       -1.88872
C          2.94901        1.88875       -2.87526
H          3.88663        2.41865       -2.69116
C          2.23308        2.13893       -4.04966
H          2.63298        2.83073       -4.79493
C          1.01005        1.49958       -4.26057
H          0.44510        1.67151       -5.18040
C          0.52651        0.60177       -3.30255
H         -0.39194        0.04602       -3.50345
C          3.22520        0.85909       -0.62114
C          2.56632        0.93913        0.62331
C          3.27889        0.77811        1.81599
H          2.74477        0.82475        2.76621
C          4.65591        0.54167        1.78313
H          5.20619        0.40019        2.71639
C          5.32114        0.47540        0.55586
H          6.39537        0.27753        0.52399
C          4.61091        0.63875       -0.63627
H          5.12887        0.55950       -1.59512
C          0.48603        2.97674        0.45180
C          0.47684        3.57176       -0.82056
H          0.61135        2.96624       -1.71663
C          0.27310        4.94712       -0.94721
H          0.27030        5.40235       -1.94102
C          0.06123        5.73559        0.18879
H         -0.10419        6.81135        0.08641
C          0.04992        5.14182        1.45418
H         -0.13042        5.75056        2.34400
C          0.26157        3.76707        1.58849
H          0.23883        3.29276        2.57133
C          2.43945       -2.21649       -1.86559
C          3.02556       -2.58283       -0.49179
H          3.09838       -1.50459       -2.38325
H          2.38764       -3.11744       -2.50387
C          4.47457       -3.06220       -0.55752
H          2.95437       -1.71308        0.17569
H          2.39130       -3.35135       -0.02164
C          5.04343       -3.37128        0.82779
H          4.54437       -3.95647       -1.20451
H          5.09031       -2.28440       -1.04464
H          6.09000       -3.71235        0.77363
H          5.00711       -2.47630        1.46976
H          4.45599       -4.15595        1.33239
C         -1.02029       -3.26338       -1.48934
C         -0.62118       -4.11118       -0.26410
H         -0.90583       -3.85504       -2.41532
H         -2.08512       -3.00012       -1.42402
C         -1.67798       -5.13841        0.14156
H          0.33812       -4.61682       -0.47136
H         -0.41205       -3.44359        0.58638
C         -1.25275       -5.95981        1.35956
H         -2.62369       -4.60855        0.36049
H         -1.89902       -5.80744       -0.71043
H         -2.03822       -6.66684        1.67134
H         -0.34121       -6.54300        1.14650
H         -1.02410       -5.30282        2.21519
Ni        -0.05271       -0.28476       -0.75883
P         -2.02475       -0.31827        0.30140
C         -2.60354        1.39850        0.65096
C         -3.41798       -0.96310       -0.72166
C         -2.64552        2.31499       -0.41273
C         -2.94886        1.83626        1.93768
C         -3.41948       -0.72741       -2.10558
C         -4.47545       -1.68411       -0.14988
C         -3.03566        3.63662       -0.19940
H         -2.34285        2.00029       -1.41474
C         -3.33514        3.16289        2.15156
H         -2.90462        1.15611        2.78899
C         -4.46696       -1.19092       -2.90320
H         -2.57580       -0.20324       -2.56112
C         -5.52116       -2.15612       -0.95025
H         -4.48106       -1.88859        0.92302
C         -3.38051        4.06481        1.08614
H         -3.04424        4.34091       -1.03408
H         -3.59180        3.49241        3.16151
C         -5.52089       -1.90837       -2.32597
H         -4.45527       -1.00388       -3.98004
H         -6.33779       -2.72288       -0.49569
H         -3.66914        5.10453        1.25821
H         -6.33718       -2.28059       -2.95018
O          0.32199        0.89602        2.17261
Al        -0.33294       -0.60549        2.97339
C         -0.65687       -0.23608        4.87267
Cl         1.16613       -2.15110        2.54359
H         -1.07924       -1.11084        5.39815
H          0.27261        0.04038        5.40044
H         -1.36711        0.60014        5.00866
C         -1.97136       -1.15960        1.89234
H         -1.85362       -2.23437        1.68411
H         -2.91636       -1.01993        2.44256
96
TS2-1Ni	Energy: -2538977.8215275
P         -1.64159       -0.31466        0.85303
C          0.36905        2.18811       -0.99036
C          1.46506        1.51415       -0.86958
C         -1.13573        1.04866       -1.76241
C         -2.49344        1.42453       -1.59935
C         -3.36876        1.30110       -2.68996
H         -4.42373        1.54705       -2.54613
C         -2.93134        0.82223       -3.92856
H         -3.63797        0.72638       -4.75656
C         -1.58922        0.47876       -4.09896
H         -1.22453        0.12802       -5.06804
C         -0.69990        0.61907       -3.02866
H          0.36179        0.41766       -3.18180
C         -3.01799        1.89837       -0.29112
C         -2.70482        1.19533        0.88746
C         -3.14963        1.66325        2.12884
H         -2.86258        1.10290        3.02262
C         -3.92502        2.82453        2.20655
H         -4.26566        3.19248        3.17811
C         -4.25947        3.51630        1.03776
H         -4.85763        4.42955        1.09207
C         -3.81041        3.05380       -0.20291
H         -4.04735        3.61205       -1.11254
C         -2.76014       -1.61598        0.17209
C         -2.70668       -2.03401       -1.16415
H         -2.01371       -1.55193       -1.85667
C         -3.52562       -3.07713       -1.60737
H         -3.47416       -3.40161       -2.65015
C         -4.39950       -3.70966       -0.71784
H         -5.03650       -4.52799       -1.06456
C         -4.44995       -3.30042        0.62033
H         -5.12541       -3.80051        1.32019
C         -3.62879       -2.26263        1.06492
H         -3.63110       -1.95735        2.11476
C         -0.16724        3.57969       -0.86829
C         -0.37020        3.99733        0.59733
H         -1.10964        3.69804       -1.42140
H          0.56494        4.25442       -1.34592
C         -0.96138        5.39975        0.74519
H         -1.02977        3.26733        1.09013
H          0.59960        3.93774        1.12351
C         -1.21490        5.78357        2.20304
H         -0.28866        6.13795        0.27058
H         -1.91161        5.44431        0.18405
H         -1.64009        6.79646        2.29008
H         -1.92058        5.07873        2.67248
H         -0.28156        5.76044        2.79077
C          2.93534        1.69294       -0.77270
C          3.40682        3.15093       -0.84352
H          3.42372        1.10203       -1.56818
H          3.28618        1.22899        0.16630
C          4.92604        3.29265       -0.72683
H          3.06372        3.59774       -1.79400
H          2.91713        3.73085       -0.04066
C          5.40448        4.74306       -0.79792
H          5.25901        2.83650        0.22338
H          5.40683        2.70063       -1.52695
H          6.50035        4.81573       -0.70987
H          5.11371        5.21198       -1.75310
H          4.96307        5.34775        0.01221
Ni         0.06032        0.27747       -0.40479
P          1.32342       -1.40587        0.28775
C          0.57136       -3.09010        0.29391
C          1.95789       -1.16502        1.98766
C          2.81477       -1.60069       -0.78289
C          0.74387       -3.97755       -0.78154
C         -0.28352       -3.44920        1.35200
C          2.53623       -2.21329        2.72182
C          1.84326        0.10664        2.56885
C          2.62780       -1.50689       -2.17318
C          4.11259       -1.77618       -0.28349
C          0.06548       -5.19901       -0.80379
H          1.40940       -3.72638       -1.60858
C         -0.95480       -4.67282        1.32201
H         -0.46244       -2.74626        2.16854
C          3.01776       -1.98279        4.01259
H          2.59792       -3.21451        2.28864
C          2.33062        0.33464        3.85752
H          1.35490        0.91191        2.01631
C          3.71169       -1.60265       -3.04689
H          1.62370       -1.33753       -2.56914
C          5.20135       -1.85639       -1.15925
H          4.28443       -1.83317        0.79249
C         -0.78818       -5.54870        0.24586
H          0.20632       -5.87854       -1.64836
H         -1.63106       -4.93082        2.14031
C          2.91918       -0.70748        4.57976
H          3.46458       -2.80310        4.58013
H          2.23292        1.32662        4.30525
C          5.00530       -1.77321       -2.53995
H          3.54869       -1.52990       -4.12519
H          6.20939       -1.98125       -0.75559
H         -1.32631       -6.49972        0.22252
H          3.29129       -0.52984        5.59214
H          5.85802       -1.83469       -3.22079
O         -1.28394       -0.65798        2.30558
72
TS2-1-L	Energy: -2379925.8517325
P          1.59145       -0.43481       -0.52303
C         -1.81358        0.90120        0.44459
C         -2.33262       -0.27307        0.40568
C         -0.15175        0.89662        1.47264
C          0.80716        1.92863        1.26124
C          1.39077        2.54703        2.37732
H          2.14810        3.31734        2.21339
C          1.07516        2.15543        3.68222
H          1.55568        2.64975        4.52993
C          0.15060        1.13036        3.89137
H         -0.10895        0.81454        4.90489
C         -0.47344        0.53083        2.79418
H         -1.24846       -0.22091        2.95756
C          1.28206        2.31632       -0.09868
C          1.69956        1.32883       -1.01667
C          2.14523        1.68883       -2.29322
H          2.44368        0.90183       -2.98969
C          2.19540        3.03514       -2.66579
H          2.53736        3.31288       -3.66595
C          1.80509        4.02269       -1.75611
H          1.83992        5.07694       -2.04224
C          1.35477        3.66484       -0.48218
H          1.02758        4.43683        0.21898
C          3.10530       -0.74727        0.45312
C          4.28002       -1.14818       -0.20267
H          4.26877       -1.28479       -1.28646
C          5.44288       -1.38580        0.53359
H          6.35590       -1.69957        0.02081
C          5.43864       -1.22847        1.92432
H          6.34984       -1.41615        2.49835
C          4.26518       -0.84321        2.58026
H          4.25429       -0.73212        3.66756
C          3.09706       -0.60865        1.84964
H          2.18035       -0.32453        2.36924
C         -2.07603        2.33044        0.10129
C         -3.45171        2.51242       -0.54929
H         -1.28968        2.68689       -0.58277
C         -3.73075        3.96536       -0.94212
H         -3.51469        1.86562       -1.44187
H         -4.23603        2.15727        0.14270
C         -5.09823        4.15584       -1.59895
H         -3.65578        4.60591       -0.04445
H         -2.93625        4.31260       -1.62735
H         -5.27365        5.20822       -1.87327
H         -5.18588        3.55119       -2.51706
H         -5.91208        3.84639       -0.92180
C         -3.52388       -1.12899        0.22428
C         -3.71497       -2.13899        1.36707
H         -3.39515       -1.68524       -0.71982
H         -4.42541       -0.49887        0.11741
C         -4.90993       -3.06880        1.15081
H         -2.79085       -2.73391        1.46122
H         -3.83437       -1.59223        2.32026
C         -5.09845       -4.07400        2.28722
H         -5.82810       -2.46489        1.03059
H         -4.77477       -3.60782        0.19576
H         -5.96025       -4.73588        2.10580
H         -4.20585       -4.71087        2.40508
H         -5.26708       -3.56150        3.24950
Ni        -0.45285       -0.61946        0.29037
O          1.78852       -1.26617       -1.87341
Al         0.44455       -2.25120       -2.61046
C          1.09406       -3.94965       -3.33963
C         -0.83193       -1.04815       -3.50608
Cl        -0.66712       -2.74675       -0.56672
H          1.73704       -4.48050       -2.61654
H          0.26611       -4.62940       -3.60745
H          1.69160       -3.79471       -4.25618
H         -1.75340       -1.56648       -3.82515
H         -1.13669       -0.23608       -2.82066
H         -0.40081       -0.56872       -4.40354
H         -1.99001        2.95244        1.00915
91
TS2-1'-PhMe	Energy: -2859724.9934946
P          1.13619       -1.17174        0.65095
C         -2.25996       -0.79393       -0.88685
C         -2.20782        0.49384       -0.85125
C         -0.58003       -1.57888       -1.71318
C         -0.25211       -2.94144       -1.48666
C          0.11975       -3.74351       -2.57938
H          0.39772       -4.78463       -2.39749
C          0.20893       -3.22134       -3.87288
H          0.51078       -3.86607       -4.70179
C         -0.08482       -1.87411       -4.09270
H         -0.02287       -1.44948       -5.09791
C         -0.50172       -1.07512       -3.02406
H         -0.80336       -0.04174       -3.21056
C         -0.20044       -3.52932       -0.11908
C          0.45393       -2.84976        0.93181
C          0.49953       -3.40461        2.21641
H          0.99471       -2.84775        3.01478
C         -0.09812       -4.64260        2.46955
H         -0.06847       -5.06728        3.47596
C         -0.73662       -5.32971        1.43314
H         -1.21597       -6.29256        1.62640
C         -0.78129       -4.77866        0.14999
H         -1.30245       -5.30730       -0.65175
C          2.83487       -1.35108       -0.00816
C          3.07953       -1.97133       -1.24492
H          2.26651       -2.43591       -1.80308
C          4.36918       -1.98218       -1.77879
H          4.55086       -2.46987       -2.74014
C          5.42031       -1.36269       -1.09396
H          6.42708       -1.36229       -1.51976
C          5.17676       -0.73611        0.13092
H          5.98983       -0.23915        0.66570
C          3.89047       -0.72910        0.67756
H          3.70425       -0.22278        1.62662
C         -3.17392       -1.94450       -0.61320
C         -3.25842       -2.26374        0.88935
H         -2.86897       -2.84236       -1.17035
H         -4.17336       -1.66452       -0.98981
C         -4.11770       -3.49023        1.19742
H         -2.24126       -2.42139        1.28031
H         -3.65287       -1.37956        1.42061
C         -4.14149       -3.83602        2.68631
H         -5.14707       -3.32311        0.83053
H         -3.72627       -4.35147        0.62673
H         -4.76637       -4.72055        2.88929
H         -3.12359       -4.04951        3.05224
H         -4.53976       -2.99947        3.28458
C         -3.07127        1.69725       -0.80331
C         -4.54800        1.42503       -1.11426
H         -2.67383        2.46700       -1.48719
H         -2.97808        2.15381        0.19554
C         -5.40227        2.69456       -1.07149
H         -4.63226        0.95078       -2.10877
H         -4.94369        0.68903       -0.39121
C         -6.87935        2.43894       -1.37146
H         -5.29806        3.16609       -0.07750
H         -4.99511        3.42774       -1.79120
H         -7.46906        3.36884       -1.33436
H         -7.01202        1.99862       -2.37417
H         -7.31805        1.73589       -0.64336
Ni        -0.41376       -0.07852       -0.46092
P          0.45489        1.82844        0.37273
C          2.05312        2.14024       -0.49173
C         -0.46234        3.40472        0.17391
C          2.38768        1.44719       -1.66687
C          2.97906        3.04824        0.05198
C         -0.44643        4.09494       -1.05066
C         -1.24240        3.90956        1.22782
C          3.62373        1.65118       -2.28489
H          1.68678        0.72255       -2.08719
C          4.21093        3.25596       -0.57195
H          2.74671        3.57197        0.98113
C         -1.20651        5.25403       -1.22116
H          0.16194        3.71635       -1.87610
C         -2.00829        5.06610        1.05290
H         -1.26239        3.39119        2.18881
C          4.53722        2.55660       -1.73916
H          3.87604        1.08839       -3.18660
H          4.92597        3.95765       -0.13466
C         -1.99582        5.73975       -0.17216
H         -1.18576        5.77975       -2.17950
H         -2.61267        5.44461        1.88132
H          5.50787        2.71139       -2.21755
H         -2.59317        6.64488       -0.30781
O          1.33849       -0.57685        2.12278
Al         0.88118        1.08900        2.66191
C         -0.74610        1.10774        3.75307
Cl         2.64894        2.04112        3.45614
H         -1.62091        0.79354        3.15558
H         -0.65380        0.39584        4.59252
H         -0.97226        2.09429        4.19236
112
TS1-4'	Energy: -3434351.7951666
P          0.99673        1.72616       -0.11048
C          1.33643        0.99681       -2.04732
C          2.72586        1.10791       -2.25335
C          3.23872        0.89741       -3.54370
H          4.30790        1.01862       -3.73134
C          2.39153        0.52205       -4.58838
H          2.80517        0.34453       -5.58437
C          1.01676        0.38019       -4.36458
H          0.34891        0.07624       -5.17442
C          0.48591        0.63986       -3.09548
H         -0.58745        0.54814       -2.94191
C          3.53695        1.43633       -1.06539
C          2.80017        1.73732        0.09765
C          3.43763        1.97831        1.31589
H          2.84659        2.17736        2.20904
C          4.83523        1.94833        1.37408
H          5.34310        2.13373        2.32350
C          5.57691        1.67609        0.21921
H          6.66839        1.64581        0.26784
C          4.93547        1.41701       -0.99518
H          5.52886        1.16891       -1.87644
C          0.47379        3.36208       -0.74869
C         -0.67368        3.46778       -1.54736
H         -1.21443        2.56831       -1.84622
C         -1.14246        4.72067       -1.94540
H         -2.04925        4.79315       -2.55091
C         -0.45189        5.87732       -1.56833
H         -0.81505        6.85880       -1.88362
C          0.70204        5.77632       -0.78500
H          1.24111        6.67809       -0.48431
C          1.15928        4.52464       -0.36717
H          2.04790        4.45303        0.26451
Ni         0.00805       -0.15521       -0.18381
P          1.33833       -1.76296        0.45862
C          3.07000       -1.86769       -0.15082
C          0.54052       -3.34817       -0.09798
C          1.41525       -2.00879        2.27452
C          3.29636       -1.85071       -1.53912
C          4.17760       -1.89926        0.71309
C          0.90826       -4.06323       -1.24936
C         -0.58836       -3.77569        0.62549
C          0.81064       -1.03696        3.08134
C          1.95672       -3.16471        2.86689
C          4.59267       -1.93296       -2.05007
H          2.45804       -1.74095       -2.22955
C          5.47501       -1.95963        0.19832
H          4.03125       -1.86916        1.79354
C          0.15614       -5.16462       -1.67233
H          1.78919       -3.77769       -1.82291
C         -1.33665       -4.87525        0.20285
H         -0.89501       -3.24148        1.52471
C          0.74341       -1.20612        4.46811
H          0.37646       -0.15093        2.62181
C          1.90154       -3.32636        4.25167
H          2.40835       -3.94090        2.24368
C          5.68678       -1.99346       -1.18278
H          4.74433       -1.92173       -3.13203
H          6.32533       -1.97656        0.88461
C         -0.97243       -5.57085       -0.95476
H          0.46174       -5.70963       -2.56949
H         -2.21479       -5.17400        0.77877
C          1.29333       -2.34851        5.05304
H          0.24263       -0.44135        5.06571
H          2.32385       -4.22438        4.71037
H          6.70286       -2.04735       -1.58199
H         -1.56166       -6.42714       -1.29222
H          1.24353       -2.48765        6.13631
O          0.42218        1.80389        1.39266
Al        -0.15585        2.72834        2.88518
C         -0.87014        4.50031        2.35932
C          1.31221        2.69859        4.21920
Cl        -1.77770        1.40046        3.61255
H         -1.66764        4.82278        3.05281
H         -0.08197        5.27385        2.39342
H         -1.28527        4.52992        1.33836
H          1.76419        1.69727        4.33314
H          2.12849        3.40972        3.99424
H          0.91688        2.98237        5.21151
P         -2.45375       -0.27955       -0.49654
C         -2.65615       -0.87413       -2.22165
C         -3.58647        1.13904       -0.27842
C         -3.22621       -1.57600        0.55367
C         -3.17372       -0.07155       -3.25042
C         -2.07053       -2.11284       -2.55020
C         -4.94224        1.07708       -0.65040
C         -3.09621        2.27832        0.37208
C         -2.89959       -1.55032        1.91963
C         -4.11891       -2.54432        0.07132
C         -3.11090       -0.50167       -4.58140
H         -3.61772        0.89866       -3.01852
C         -2.01683       -2.54032       -3.87629
H         -1.64260       -2.74213       -1.76703
C         -5.78421        2.15959       -0.39712
H         -5.33888        0.17934       -1.13161
C         -3.94573        3.35748        0.63569
H         -2.05390        2.31467        0.68275
C         -3.45894       -2.48705        2.79085
H         -2.21203       -0.79523        2.30842
C         -4.67167       -3.48378        0.94709
H         -4.37603       -2.57799       -0.98956
C         -2.53393       -1.73417       -4.89826
H         -3.51529        0.13452       -5.37288
H         -1.55732       -3.50402       -4.10908
C         -5.28504        3.30078        0.24646
H         -6.83598        2.11110       -0.69087
H         -3.55043        4.23261        1.15412
C         -4.34145       -3.45927        2.30620
H         -3.19649       -2.45431        3.85107
H         -5.36203       -4.23982        0.56377
H         -2.48462       -2.06611       -5.93841
H         -5.94980        4.14370        0.45282
H         -4.77378       -4.19646        2.98783
77
TS1-4-L	Energy: -2830721.9881474
P          2.53393        0.03718       -0.14364
C          1.34863       -1.12867       -0.95505
C          0.71835       -2.03216       -0.04077
C         -0.23930       -2.92111       -0.50008
H         -0.71069       -3.63819        0.17577
C         -0.61154       -2.90157       -1.86590
H         -1.39342       -3.58336       -2.20970
C          0.00340       -2.04738       -2.76746
H         -0.28663       -2.05900       -3.82063
C          1.01584       -1.16005       -2.32211
H          1.61677       -0.61788       -3.06150
C          1.26131       -1.89725        1.32609
C          2.23668       -0.88202        1.43411
C          2.83326       -0.59925        2.66015
H          3.55660        0.21535        2.72871
C          2.48506       -1.35906        3.78595
H          2.95600       -1.15133        4.75016
C          1.53216       -2.37838        3.67894
H          1.26185       -2.96472        4.56113
C          0.91161       -2.64605        2.45312
H          0.15174       -3.42722        2.38313
C          4.08706       -0.49630       -0.98114
C          4.26367       -1.82626       -1.40086
H          3.47203       -2.55968       -1.23509
C          5.44900       -2.22349       -2.02387
H          5.57563       -3.26368       -2.33550
C          6.46820       -1.29276       -2.25133
H          7.39278       -1.60172       -2.74640
C          6.30011        0.03260       -1.83992
H          7.09295        0.76514       -2.01321
C          5.12207        0.42773       -1.19944
H          4.99092        1.45516       -0.85895
O          3.10005        1.44740        0.47952
Al         2.34480        2.99405        0.94987
C          3.32812        4.55354        0.26471
C          1.63027        2.94085        2.79209
Cl         0.42255        2.77609       -0.41465
H          2.77052        5.49673        0.40490
H          4.30040        4.67848        0.77580
H          3.53874        4.45426       -0.81476
H          1.25979        1.92969        3.03273
H          2.40686        3.18180        3.54094
H          0.80012        3.65168        2.95266
Ni         0.65354        0.60755       -1.06876
O         -1.32261        0.47970       -1.61124
P         -2.47763        0.28830       -0.63556
C         -2.08104       -0.08117        1.10205
C         -3.43422       -1.24655       -0.81271
C         -3.60184        1.70862       -0.69609
C         -2.68463       -1.29832        1.49182
C         -1.31337        0.66858        1.99245
C         -3.43079       -1.97014        0.40018
C         -4.05247       -1.74476       -1.95676
C         -4.89385        1.64870       -0.14873
C         -3.13398        2.89352       -1.28317
C         -2.52161       -1.74945        2.80484
C         -1.14963        0.19973        3.30130
H         -0.83425        1.59454        1.67125
C         -4.07140       -3.21275        0.45110
H         -4.03229       -1.17531       -2.88938
C         -4.68715       -2.99165       -1.89644
H         -5.25721        0.72317        0.30634
C         -5.71574        2.77569       -0.19028
C         -3.96299        4.01852       -1.31771
H         -2.12346        2.92685       -1.69435
H         -2.98091       -2.68514        3.13179
C         -1.75549       -0.99556        3.70162
H         -0.53486        0.76673        4.00272
C         -4.69376       -3.71606       -0.69765
H         -4.08257       -3.79387        1.37588
H         -5.17441       -3.40104       -2.78445
H         -6.72234        2.73171        0.23284
C         -5.24981        3.96033       -0.77435
H         -3.59918        4.94441       -1.76977
H         -1.61640       -1.35469        4.72395
H         -5.18976       -4.68913       -0.65724
H         -5.89503        4.84215       -0.80437
77
TS1-4'-L	Energy: -2830718.3418844
P          2.82980        0.04194       -0.12430
C          1.60585       -1.23375       -0.53550
C          1.07640       -1.90545        0.61589
C          0.02840       -2.79483        0.47196
H         -0.36401       -3.34017        1.33268
C         -0.56587       -2.97850       -0.80286
H         -1.41731       -3.65663       -0.89860
C         -0.08900       -2.31577       -1.91768
H         -0.55839       -2.47331       -2.89152
C          1.01130       -1.41653       -1.80606
H          1.53046       -1.10330       -2.72081
C          1.80592       -1.53559        1.84275
C          2.77785       -0.53763        1.62280
C          3.53252       -0.03064        2.67881
H          4.24527        0.77585        2.49438
C          3.34448       -0.55029        3.96511
H          3.93476       -0.16551        4.80056
C          2.38853       -1.55038        4.18826
H          2.24300       -1.94620        5.19690
C          1.61090       -2.04025        3.13381
H          0.85529       -2.80696        3.31744
C          4.32170       -0.49560       -1.03552
C          4.48483       -1.83550       -1.42890
H          3.70811       -2.56780       -1.19995
C          5.63654       -2.23713       -2.10913
H          5.75315       -3.28204       -2.40821
C          6.63720       -1.30566       -2.40615
H          7.53725       -1.62046       -2.94099
C          6.48358        0.02784       -2.01475
H          7.26365        0.75903       -2.24245
C          5.33452        0.43257       -1.33010
H          5.20717        1.46896       -1.01499
O          3.20306        1.61402        0.15051
Al         1.85185        2.78999       -0.01188
C          0.94882        2.52300       -1.86314
C          2.48362        4.64846       -0.00935
Cl         0.42888        2.47351        1.65726
H          0.11602        3.24461       -1.81688
H          1.80073        3.02144       -2.35773
H          0.62441        1.76353       -2.61172
H          2.94325        4.90691        0.96084
H          3.24452        4.82894       -0.79015
H          1.66410        5.36956       -0.17834
Ni         0.77112        0.56409       -1.13857
O         -1.26842        0.56841       -1.30236
P         -2.55084        0.28194       -0.53813
C         -2.45206       -0.67335        1.00800
C         -3.69088       -0.92168       -1.28451
C         -3.45224        1.82069       -0.20759
C         -3.28138       -1.81541        0.93052
C         -1.69183       -0.39893        2.14215
C         -3.97430       -1.96261       -0.37208
C         -4.22826       -0.91469       -2.56989
C         -4.84740        1.85150       -0.05053
C         -2.69867        2.99755       -0.07568
C         -3.34886       -2.68376        2.02365
C         -1.76869       -1.27783        3.23048
H         -1.03219        0.47067        2.17414
C         -4.82145       -3.00273       -0.76943
H         -3.99187       -0.10415       -3.26411
C         -5.07114       -1.96344       -2.95914
H         -5.43502        0.93574       -0.15541
C         -5.48526        3.06054        0.23449
C         -3.34446        4.20132        0.21619
H         -1.61372        2.95962       -0.17711
H         -3.98224       -3.57313        1.98930
C         -2.59228       -2.40740        3.17014
H         -1.16986       -1.08093        4.12185
C         -5.36384       -2.99654       -2.06017
H         -5.05862       -3.81850       -0.08289
H         -5.49919       -1.97659       -3.96423
H         -6.57149        3.08785        0.35164
C         -4.73426        4.23443        0.36823
H         -2.75526        5.11446        0.32935
H         -2.64511       -3.08672        4.02487
H         -6.02314       -3.81143       -2.36972
H         -5.23634        5.17889        0.59364
78
TS1-3	Energy: -2784227.8063890
P          1.99927       -0.18174       -0.34337
C          0.70837       -1.93222       -0.40294
C          0.97622       -2.51756        0.85617
C          0.78414       -3.89895        1.01700
H          1.01073       -4.37044        1.97613
C          0.34654       -4.68474       -0.05312
H          0.19936       -5.75822        0.08887
C          0.13157       -4.10765       -1.31116
H         -0.20055       -4.72366       -2.15062
C          0.33368       -2.73643       -1.48883
H          0.16919       -2.28553       -2.47058
C          1.56161       -1.64424        1.90161
C          2.18001       -0.46041        1.44200
C          2.78302        0.44068        2.32251
H          3.25855        1.35164        1.95003
C          2.76784        0.15729        3.69380
H          3.23294        0.85525        4.39366
C          2.15592       -1.00960        4.16372
H          2.13713       -1.21968        5.23621
C          1.55654       -1.90961        3.27535
H          1.06004       -2.80318        3.65911
C          3.49857       -0.67925       -1.23364
C          4.43024        0.32678       -1.54917
H          4.23887        1.36414       -1.26583
C          5.61754       -0.01402       -2.20102
H          6.34055        0.76922       -2.44131
C          5.88135       -1.34492       -2.53975
H          6.81092       -1.60485       -3.05272
C          4.95767       -2.34500       -2.21810
H          5.16248       -3.38644       -2.47830
C          3.76795       -2.01869       -1.56374
H          3.05482       -2.80561       -1.31525
Ni        -0.06458        0.06588       -0.79241
P         -2.16529        0.19125       -0.30716
C         -3.22703       -1.04310       -1.16224
C         -2.98995        1.81001       -0.58420
C         -2.43784       -0.17024        1.47976
C         -4.17384       -0.68998       -2.13609
C         -2.99478       -2.40525       -0.89474
C         -4.25789        2.13699       -0.07546
C         -2.27551        2.76823       -1.31786
C         -1.40050        0.14730        2.37129
C         -3.62411       -0.73380        1.97908
C         -4.88259       -1.68194       -2.82286
H         -4.36324        0.36239       -2.35863
C         -3.70752       -3.39115       -1.57790
H         -2.25233       -2.69388       -0.14746
C         -4.80020        3.40210       -0.30983
H         -4.81851        1.40669        0.51275
C         -2.81647        4.03559       -1.55015
H         -1.27799        2.52086       -1.68976
C         -1.55153       -0.07727        3.74158
H         -0.46980        0.56963        1.98956
C         -3.77105       -0.96159        3.34991
H         -4.43023       -1.01045        1.29539
C         -4.65347       -3.03241       -2.54558
H         -5.61956       -1.39452       -3.57728
H         -3.51832       -4.44478       -1.35662
C         -4.08078        4.35212       -1.04655
H         -5.78572        3.65300        0.09094
H         -2.23940        4.77432       -2.11144
C         -2.73687       -0.63147        4.23326
H         -0.73196        0.17353        4.41848
H         -4.69673       -1.40183        3.72982
H         -5.21001       -3.80498       -3.08229
H         -4.50597        5.34421       -1.21915
H         -2.85492       -0.81214        5.30490
O          1.80013        1.37203       -0.65686
Al         1.71129        3.17234       -0.16031
C          0.44956        3.26343        1.35696
C          1.32356        4.14192       -1.83587
Cl         3.80422        3.47638        0.48908
H          0.31369        4.29919        1.71615
H         -0.55314        2.89151        1.08112
H          0.79424        2.66790        2.22068
H          2.14386        4.02686       -2.56590
H          0.39915        3.79598       -2.33273
H          1.20092        5.22551       -1.65702
112
IN1-4	Energy: -3434389.7213056
P          2.63476        0.62793       -0.50367
C          1.26276        0.31770       -1.62550
C          1.69498       -0.69849       -2.59076
C          0.98611       -0.88019       -3.75387
H          1.29804       -1.63744       -4.47722
C         -0.08855        0.00482       -4.08295
H         -0.63367       -0.14028       -5.01874
C         -0.36559        1.10167       -3.29747
H         -1.09796        1.83501       -3.63930
C          0.29011        1.33038       -2.03608
H          0.35865        2.36518       -1.67737
C          2.98717       -1.31572       -2.25109
C          3.67495       -0.66897       -1.19443
C          4.94409       -1.07711       -0.77944
H          5.45008       -0.56187        0.03965
C          5.54788       -2.15880       -1.42493
H          6.53917       -2.49669       -1.11461
C          4.87315       -2.81744       -2.46426
H          5.34468       -3.67358       -2.95363
C          3.60514       -2.40770       -2.87838
H          3.09091       -2.94390       -3.67805
C          3.27812        2.29251       -0.80522
C          4.00222        2.56595       -1.97665
H          4.24610        1.75826       -2.67188
C          4.41325        3.87190       -2.24831
H          4.98479        4.08425       -3.15515
C          4.09466        4.90602       -1.35995
H          4.41773        5.92778       -1.57522
C          3.36832        4.63370       -0.19671
H          3.12405        5.43799        0.50128
C          2.95968        3.32813        0.08751
H          2.41323        3.11519        1.00888
Ni        -0.46169        0.12386       -0.66351
P         -0.50785       -1.82817        0.31866
C          0.78076       -3.09615       -0.06363
C         -2.07154       -2.59909       -0.28209
C         -0.52734       -1.86289        2.15195
C          0.61406       -4.12434       -1.00364
C          2.01047       -2.98227        0.60950
C         -3.07795       -3.12436        0.53912
C         -2.28490       -2.55068       -1.67425
C         -0.31705       -0.65190        2.82596
C         -0.67904       -3.04681        2.89498
C          1.65396       -5.02647       -1.25517
H         -0.33129       -4.24018       -1.53546
C          3.03965       -3.89008        0.36519
H          2.16272       -2.18088        1.33235
C         -4.26481       -3.60898       -0.02026
H         -2.95663       -3.13083        1.62237
C         -3.46323       -3.05145       -2.23102
H         -1.52453       -2.10417       -2.32331
C         -0.29977       -0.60872        4.22270
H         -0.13613        0.26054        2.25657
C         -0.67410       -3.00251        4.29026
H         -0.78857       -4.00504        2.38100
C          2.86567       -4.91582       -0.56981
H          1.50807       -5.82539       -1.98720
H          3.98543       -3.78507        0.90115
C         -4.45895       -3.58235       -1.40301
H         -5.04713       -3.99701        0.63607
H         -3.60952       -3.01388       -3.31385
C         -0.49250       -1.78218        4.95486
H         -0.09480        0.34124        4.71941
H         -0.79741       -3.92520        4.86332
H          3.67547       -5.62299       -0.76620
H         -5.38823       -3.96200       -1.83532
H         -0.47403       -1.75415        6.04742
O          2.33848        0.46011        1.01175
Al         3.23684        0.62820        2.64663
C          5.02261        1.41504        2.30342
C          3.24153       -1.12701        3.54802
Cl         1.91537        2.12022        3.61430
H          5.50186        1.65268        3.27100
H          5.71322        0.72086        1.78870
H          5.00646        2.35018        1.71960
H          2.25452       -1.60871        3.62637
H          3.91890       -1.83602        3.03581
H          3.62663       -1.01804        4.57820
P         -2.36722        1.14219       -0.19989
C         -3.75409        0.30753        0.70540
C         -3.15178        1.76244       -1.74593
C         -2.11107        2.63135        0.85027
C         -4.97116       -0.07412        0.12179
C         -3.53792        0.00985        2.06305
C         -3.21354        3.12399       -2.08047
C         -3.54071        0.81112       -2.70870
C         -0.81223        2.93861        1.28114
C         -3.18465        3.43910        1.26780
C         -5.93736       -0.75166        0.87310
H         -5.18239        0.15543       -0.92235
C         -4.50039       -0.66865        2.81060
H         -2.60977        0.31204        2.54729
C         -3.66897        3.52424       -3.34174
H         -2.89406        3.88074       -1.36210
C         -4.01267        1.21347       -3.95866
H         -3.45195       -0.25387       -2.48620
C         -0.58270        4.04236        2.10960
H          0.02365        2.29745        0.99237
C         -2.95298        4.54815        2.08170
H         -4.20332        3.19213        0.95806
C         -5.70568       -1.05694        2.21588
H         -6.87753       -1.04362        0.39809
H         -4.30232       -0.89341        3.86169
C         -4.07524        2.57343       -4.28212
H         -3.70562        4.58863       -3.58809
H         -4.31498        0.45987       -4.69048
C         -1.65090        4.85083        2.50254
H          0.42884        4.23886        2.46871
H         -3.79134        5.17326        2.40027
H         -6.46166       -1.58988        2.79836
H         -4.43210        2.88978       -5.26549
H         -1.47384        5.71161        3.15266
112
TS1-4	Energy: -3434360.0578160
P          2.24669       -0.31077        0.18768
C          1.09694        0.68718        1.78339
C          1.83791        1.88553        1.98104
C          1.80062        2.50738        3.23731
H          2.35805        3.43339        3.39424
C          1.10612        1.93014        4.30626
H          1.08371        2.43333        5.27576
C          0.52345        0.66694        4.15244
H          0.04981        0.16663        5.00069
C          0.58118        0.01598        2.91687
H          0.20913       -1.00560        2.84173
C          2.74184        2.30478        0.89385
C          3.04755        1.30935       -0.05592
C          3.93385        1.55950       -1.10477
H          4.15256        0.78034       -1.83518
C          4.54402        2.81366       -1.20200
H          5.24004        3.01758       -2.01894
C          4.26094        3.80221       -0.25272
H          4.72834        4.78634       -0.33666
C          3.36566        3.55455        0.78957
H          3.12560        4.34913        1.49751
C          3.36798       -1.33553        1.21575
C          3.73482       -0.98865        2.52901
H          3.35671       -0.07742        2.99244
C          4.60091       -1.81108        3.25248
H          4.88068       -1.53249        4.27156
C          5.10780       -2.98277        2.68016
H          5.78257       -3.62451        3.25250
C          4.75302       -3.32545        1.37264
H          5.15146       -4.23311        0.91221
C          3.88992       -2.50634        0.64014
H          3.61771       -2.77338       -0.38010
Ni        -0.13713        0.05141        0.49555
P         -0.99030        1.86002       -0.26532
C         -0.07079        3.46457       -0.44316
C         -2.39126        2.23390        0.86657
C         -1.63900        1.74655       -1.97976
C         -0.20736        4.56763        0.41172
C          0.80962        3.56498       -1.53775
C         -3.73409        2.02036        0.51557
C         -2.08251        2.54029        2.20883
C         -1.05257        0.77683       -2.80128
C         -2.54847        2.66294       -2.53599
C          0.51149        5.74540        0.17258
H         -0.89293        4.53290        1.25835
C          1.51293        4.74248       -1.78159
H          0.94312        2.71846       -2.21433
C         -4.74403        2.14100        1.47558
H         -3.99741        1.72714       -0.50079
C         -3.09538        2.67532        3.15950
H         -1.04111        2.63475        2.52436
C         -1.36277        0.71022       -4.16224
H         -0.35002        0.05838       -2.37681
C         -2.87893        2.58100       -3.88941
H         -2.98477        3.45058       -1.91685
C          1.36709        5.84032       -0.92608
H          0.38538        6.59750        0.84600
H          2.18701        4.79655       -2.63928
C         -4.43237        2.47669        2.79577
H         -5.78211        1.95955        1.18548
H         -2.83400        2.91336        4.19371
C         -2.28290        1.60822       -4.70488
H         -0.88793       -0.06295       -4.77003
H         -3.59362        3.28952       -4.31647
H          1.92016        6.76382       -1.11580
H         -5.22535        2.56880        3.54210
H         -2.53782        1.55745       -5.76678
O          2.21556       -1.01014       -1.20789
Al         2.33159       -1.48258       -2.98909
C          3.75789       -2.85059       -3.07619
C          2.49903        0.18898       -4.04315
Cl         0.38445       -2.41489       -3.46939
H          3.95177       -3.15609       -4.12010
H          4.72047       -2.50009       -2.66029
H          3.47226       -3.76670       -2.52795
H          1.84335        0.99070       -3.65878
H          3.52570        0.59667       -4.07543
H          2.19751        0.01200       -5.09121
P         -1.41087       -1.65232        0.26577
C         -2.96383       -1.49673       -0.73753
C         -2.09599       -2.03285        1.95291
C         -0.70449       -3.27884       -0.23687
C         -4.20689       -1.19765       -0.15539
C         -2.88036       -1.58676       -2.13830
C         -2.14963       -3.33563        2.47222
C         -2.56098       -0.96882        2.74635
C          0.60035       -3.55440        0.19416
C         -1.39121       -4.24451       -0.98629
C         -5.33189       -0.97427       -0.95537
H         -4.31060       -1.12823        0.92702
C         -4.00639       -1.36665       -2.93338
H         -1.93090       -1.83238       -2.61453
C         -2.65685       -3.56471        3.75632
H         -1.79255       -4.17757        1.87676
C         -3.07725       -1.19974        4.02184
H         -2.51010        0.05196        2.36963
C          1.22045       -4.76096       -0.12835
H          1.13478       -2.81453        0.79012
C         -0.76589       -5.44793       -1.32275
H         -2.41103       -4.05731       -1.32495
C         -5.23586       -1.05215       -2.34701
H         -6.28893       -0.73906       -0.48176
H         -3.91228       -1.42989       -4.01996
C         -3.12354       -2.50116        4.53383
H         -2.68787       -4.58475        4.14818
H         -3.43656       -0.35487        4.61483
C          0.54069       -5.70773       -0.90060
H          2.24023       -4.95180        0.21360
H         -1.30299       -6.18396       -1.92623
H         -6.11495       -0.87304       -2.97148
H         -3.52006       -2.68538        5.53568
H          1.03027       -6.64526       -1.17594
66
TS1-3-PhH	Energy: -2638528.2716481
P          2.45204        0.90046        0.13464
C          1.26774       -0.98244       -1.11901
C          2.28895       -1.93182       -0.86150
C          2.41263       -3.06273       -1.69436
H          3.19958       -3.79663       -1.50745
C          1.58603       -3.23516       -2.80470
H          1.70358       -4.11698       -3.43948
C          0.64532       -2.25275       -3.12224
H          0.01578       -2.35313       -4.00988
C          0.50276       -1.14152       -2.28884
H         -0.24838       -0.39066       -2.54638
C          3.34293       -1.67621        0.16961
C          3.66172       -0.33912        0.53875
C          4.76504       -0.03332        1.35236
H          4.98393        1.01096        1.58898
C          5.55526       -1.06363        1.86081
H          6.41383       -0.83808        2.49704
C          5.22499       -2.38883        1.55528
H          5.82475       -3.20533        1.96582
C          4.14308       -2.68922        0.72084
H          3.92554       -3.73390        0.49236
Ni         0.50665        0.49572        0.07946
O          3.06907        2.31114       -0.03306
Al         1.53238        3.53961       -0.13340
C          2.16225        5.31756        0.39703
Cl         0.91293        3.36541       -2.23255
H          2.59749        5.31622        1.41207
H          2.93361        5.69565       -0.29614
H          1.33712        6.05150        0.39640
P         -1.62134       -0.19681        0.33987
C         -2.06584       -1.74210       -0.55042
C         -2.97485       -1.77646       -1.61643
C         -1.36308       -2.91086       -0.20712
C         -3.17938       -2.96499       -2.32753
H         -3.52071       -0.87447       -1.90069
C         -1.57247       -4.09358       -0.91322
H         -0.62918       -2.88549        0.60250
C         -2.48042       -4.12270       -1.97904
H         -3.88841       -2.98138       -3.15925
H         -1.01266       -4.99233       -0.64371
H         -2.63756       -5.04773       -2.53959
C         -2.82896        1.05101       -0.25613
C         -4.16909        1.08652        0.16235
C         -2.37032        1.99387       -1.19102
C         -5.03937        2.04665       -0.35967
H         -4.53416        0.37011        0.90155
C         -3.24437        2.95203       -1.71117
H         -1.32280        2.00840       -1.50273
C         -4.57933        2.97868       -1.29790
H         -6.08060        2.07144       -0.02796
H         -2.86482        3.68387       -2.42822
H         -5.26243        3.73206       -1.69880
C         -2.08647       -0.57310        2.07937
C         -1.37302        0.05113        3.11496
C         -3.13171       -1.45757        2.39856
C         -1.71301       -0.18972        4.44894
H         -0.55063        0.72340        2.86395
C         -3.46774       -1.69609        3.73347
H         -3.67636       -1.97127        1.60298
C         -2.76128       -1.06068        4.76050
H         -1.15162        0.30197        5.24743
H         -4.28223       -2.38474        3.97249
H         -3.02443       -1.25091        5.80423
C          0.35763        2.36413        0.98820
H          0.74159        2.39227        2.02803
H         -0.72336        2.57235        1.04958
44
TS1-3-L	Energy: -2134115.5364260
P         -0.02687        0.55864        0.30634
C          1.03625       -0.53853       -1.01059
C          2.30042       -0.83239       -0.40540
C          3.21976       -1.53969       -1.15713
H          4.21188       -1.76594       -0.75895
C          2.87777       -1.97629       -2.47076
H          3.60669       -2.56270       -3.03553
C          1.67202       -1.64229       -3.05879
H          1.47535       -1.94277       -4.09222
C          0.68717       -0.85911       -2.36147
H         -0.01671       -0.25638       -2.95315
C          2.45109       -0.31395        0.96972
C          1.35128        0.42662        1.47246
C          1.35593        0.94821        2.76810
H          0.48660        1.49513        3.14184
C          2.47701        0.75630        3.58069
H          2.49477        1.16217        4.59476
C          3.57327        0.03247        3.09284
H          4.44682       -0.12190        3.73139
C          3.56282       -0.50417        1.80273
H          4.42037       -1.07916        1.44711
C         -0.23224        2.22168       -0.37388
C          0.82118        2.80494       -1.09885
H          1.75191        2.25173       -1.24988
C          0.67129        4.08518       -1.63195
H          1.49146        4.54004       -2.19265
C         -0.53154        4.78111       -1.45662
H         -0.64901        5.78122       -1.88155
C         -1.58396        4.19667       -0.74588
H         -2.52494        4.73649       -0.61514
C         -1.43760        2.91811       -0.20050
H         -2.25573        2.45287        0.35080
Ni        -0.42780       -1.73935       -0.99555
O         -1.35142        0.21537        1.06479
Al        -2.91253       -0.74866        0.87358
C         -3.87912        0.00539       -0.66420
C         -3.67679       -1.04372        2.65243
Cl        -2.02683       -2.76987        0.15320
H         -4.71311       -0.63795       -0.99496
H         -4.30634        1.00249       -0.45196
H         -3.19879        0.12084       -1.52730
H         -2.93348       -1.48121        3.34122
H         -4.03266       -0.10228        3.10856
H         -4.53936       -1.73231        2.62095
71
TS1-3-Al	Energy: -1433368.6658326
P          0.83636       -0.59317       -0.14482
C         -0.06515        0.66721       -1.22209
C         -0.98628       -0.03814       -1.87874
C         -0.27378        1.22438        0.79510
C          0.73583        1.83639        1.55120
C          0.36755        2.74759        2.55876
H          1.13067        3.21111        3.18761
C         -0.97873        3.01348        2.80979
H         -1.25419        3.71179        3.60358
C         -1.97252        2.35684        2.07643
H         -3.02851        2.53230        2.29573
C         -1.61695        1.46100        1.06169
H         -2.39691        0.94177        0.50946
C          2.12327        1.37998        1.33730
C          2.31266        0.21545        0.55646
C          3.59803       -0.30773        0.35345
H          3.73643       -1.21285       -0.23915
C          4.70726        0.32256        0.92092
H          5.70599       -0.09346        0.77130
C          4.53014        1.48611        1.67657
H          5.39619        1.99111        2.11177
C          3.25301        2.00991        1.88211
H          3.13613        2.92138        2.47032
C          1.51212       -1.80300       -1.35703
C          2.20010       -1.37243       -2.50439
H          2.35302       -0.30634       -2.68792
C          2.70009       -2.30278       -3.41578
H          3.23321       -1.96002       -4.30605
C          2.51360       -3.67250       -3.19098
H          2.90270       -4.40110       -3.90683
C          1.82786       -4.10534       -2.05361
H          1.67772       -5.17303       -1.87549
C          1.32689       -3.17601       -1.13485
H          0.78629       -3.51062       -0.24802
C          0.66291        1.89663       -1.75382
C         -0.29266        3.07793       -1.95127
H          1.10940        1.62007       -2.72323
H          1.48692        2.18859       -1.08939
C          0.40364        4.31702       -2.51693
H         -1.10967        2.76408       -2.62664
H         -0.76511        3.32402       -0.98575
C         -0.54791        5.49812       -2.71073
H          1.22584        4.60978       -1.83858
H          0.88248        4.06162       -3.47987
H         -0.02477        6.37873       -3.11597
H         -1.36278        5.24206       -3.40841
H         -1.01287        5.79385       -1.75547
C         -2.12765       -0.90257       -1.61022
C         -3.44551       -0.11202       -1.87447
H         -2.15358       -1.27168       -0.56901
H         -2.11825       -1.76550       -2.29797
C         -4.67412       -0.95618       -1.52077
H         -3.45209        0.81359       -1.27438
H         -3.48114        0.20297       -2.93060
C         -5.98336       -0.19907       -1.74049
H         -4.66425       -1.87718       -2.13058
H         -4.59199       -1.27956       -0.47010
H         -6.85311       -0.82423       -1.48369
H         -6.02900        0.70670       -1.11267
H         -6.09703        0.11876       -2.79092
O         -0.02787       -1.49657        0.75308
Al        -0.86046       -2.00274        2.35379
Cl        -2.98823       -1.54356        1.92649
C         -0.13863       -0.84469        3.77751
H         -0.42696       -1.20473        4.78142
H          0.96675       -0.80901        3.75679
H         -0.50058        0.19309        3.68879
C         -0.55176       -3.95320        2.38110
H          0.52610       -4.19816        2.42467
H         -1.02526       -4.44197        3.25106
H         -0.96381       -4.44137        1.47913
78
TS1-3'	Energy: -2784228.4578693
P          1.78609       -0.23670       -0.25751
C          0.75246       -2.07473       -0.79365
C          0.91039       -2.88214        0.36558
C          0.71445       -4.25755        0.22734
H          0.83312       -4.91500        1.09185
C          0.39971       -4.81599       -1.02591
H          0.24369       -5.89463       -1.10474
C          0.35000       -4.02431       -2.17328
H          0.17510       -4.48448       -3.14956
C          0.58683       -2.63790       -2.08036
H          0.72355       -2.04893       -2.99380
C          1.35005       -2.19310        1.59801
C          1.88844       -0.89628        1.43135
C          2.39271       -0.17161        2.51462
H          2.83188        0.81737        2.36052
C          2.34927       -0.74154        3.79143
H          2.74415       -0.18586        4.64517
C          1.79625       -2.01373        3.97395
H          1.74623       -2.44665        4.97628
C          1.30264       -2.74014        2.88659
H          0.86477       -3.72737        3.04699
C          3.34645       -0.46727       -1.14995
C          3.84266        0.57215       -1.94980
H          3.30479        1.51762       -2.01729
C          5.03520        0.39235       -2.65584
H          5.42302        1.20690       -3.27205
C          5.73265       -0.81484       -2.56386
H          6.66828       -0.94880       -3.11276
C          5.23557       -1.85339       -1.76650
H          5.78107       -2.79722       -1.69078
C          4.04280       -1.68488       -1.06372
H          3.65584       -2.49851       -0.44532
Ni        -0.56209       -0.90274       -1.15331
P         -2.25465        0.22033       -0.42512
C         -3.89693       -0.39824       -0.98418
C         -2.30662        2.04784       -0.52462
C         -2.23444       -0.11057        1.38865
C         -5.08248        0.35192       -0.96635
C         -3.93276       -1.72595       -1.44446
C         -3.07258        2.83797        0.34997
C         -1.50213        2.66959       -1.49034
C         -1.19735        0.47438        2.13801
C         -3.13547       -0.98070        2.01926
C         -6.28424       -0.22401       -1.38963
H         -5.07137        1.39043       -0.63059
C         -5.13607       -2.30422       -1.85405
H         -2.99954       -2.29740       -1.48234
C         -3.05759        4.22885        0.23130
H         -3.66026        2.36572        1.14117
C         -1.48693        4.06195       -1.60612
H         -0.85795        2.05403       -2.12302
C         -1.07477        0.19966        3.49947
H         -0.48266        1.14222        1.65400
C         -3.00222       -1.25878        3.38429
H         -3.94426       -1.44293        1.44910
C         -6.31520       -1.55198       -1.82783
H         -7.20204        0.36955       -1.37753
H         -5.15111       -3.33932       -2.20482
C         -2.26962        4.84096       -0.75041
H         -3.64853        4.83923        0.91873
H         -0.83960        4.53687       -2.34542
C         -1.97450       -0.67027        4.12614
H         -0.26310        0.65862        4.06725
H         -3.70964       -1.93721        3.86854
H         -7.25729       -1.99802       -2.15686
H         -2.24734        5.93055       -0.83105
H         -1.87203       -0.88978        5.19199
O          1.42538        1.27475       -0.25261
Al         1.91094        3.03846        0.14685
C          0.66228        3.66448        1.53889
C          2.02980        3.94998       -1.61161
Cl         3.92866        2.71917        0.99102
H          0.86380        4.71927        1.79936
H         -0.39281        3.60900        1.22271
H          0.76114        3.08492        2.47428
H          3.06791        3.98956       -1.98612
H          1.42374        3.43767       -2.38074
H          1.66973        4.99310       -1.56060
78
TS1-2	Energy: -2784241.2060693
P          2.18640        0.08179        0.31769
C          1.16471       -0.93867       -1.09055
C          0.96926       -2.24464       -0.51101
C          0.71746       -3.31261       -1.36723
H          0.54177       -4.30997       -0.95627
C          0.74574       -3.13416       -2.76500
H          0.54266       -3.98457       -3.41958
C          1.12053       -1.90287       -3.31690
H          1.22908       -1.80610       -4.40069
C          1.41420       -0.80602       -2.49384
H          1.86576        0.09827       -2.90735
C          1.17704       -2.32175        0.94522
C          1.82962       -1.20559        1.52407
C          2.15042       -1.15929        2.88102
H          2.65035       -0.28105        3.29733
C          1.81577       -2.24388        3.69500
H          2.05477       -2.22530        4.76070
C          1.15423       -3.34880        3.14114
H          0.87167       -4.18588        3.78427
C          0.83348       -3.39321        1.78317
H          0.29864       -4.25433        1.37823
C          3.92820        0.02632       -0.18895
C          4.43727       -1.11780       -0.82952
H          3.78653       -1.97151       -1.03155
C          5.77738       -1.15732       -1.21537
H          6.17160       -2.04660       -1.71317
C          6.61186       -0.05924       -0.97282
H          7.65975       -0.09203       -1.28194
C          6.10525        1.07943       -0.34009
H          6.75317        1.93909       -0.15242
C          4.76516        1.12575        0.05495
H          4.36649        2.01371        0.54589
Ni        -0.03158        0.52912       -1.10247
P         -1.92633        0.12085       -0.19630
C         -1.98906       -0.83912        1.37638
C         -3.04930       -0.82777       -1.31874
C         -2.95021        1.60496        0.21407
C         -2.69018       -2.04468        1.52455
C         -1.28136       -0.32063        2.47615
C         -4.44957       -0.80907       -1.20421
C         -2.45617       -1.60155       -2.32723
C         -2.80704        2.72411       -0.62264
C         -3.83837        1.67134        1.29942
C         -2.70508       -2.70646        2.75788
H         -3.23492       -2.46850        0.67906
C         -1.31296       -0.97281        3.70785
H         -0.69912        0.59761        2.36103
C         -5.23675       -1.56614       -2.07583
H         -4.92789       -0.19941       -0.43442
C         -3.24385       -2.36286       -3.19482
H         -1.37124       -1.59774       -2.42908
C         -3.55229        3.88127       -0.39084
H         -2.07821        2.69718       -1.43645
C         -4.57628        2.83550        1.53591
H         -3.94964        0.81586        1.96935
C         -2.02751       -2.16792        3.85328
H         -3.25642       -3.64499        2.86069
H         -0.76236       -0.55613        4.55417
C         -4.63605       -2.34710       -3.07049
H         -6.32563       -1.54394       -1.98044
H         -2.76411       -2.96236       -3.97288
C         -4.43790        3.94039        0.69039
H         -3.42594        4.74693       -1.04603
H         -5.26049        2.87938        2.38750
H         -2.04433       -2.68237        4.81757
H         -5.25552       -2.93625       -3.75194
H         -5.01205        4.85099        0.88035
O          1.92985        1.49843        0.92409
Al         1.38812        3.20184        0.42463
C          2.96482        4.37523        0.30827
C         -0.15411        3.68306        1.53448
Cl         0.75879        2.71612       -1.73239
H          2.66310        5.41900        0.10863
H          3.53846        4.38919        1.25359
H          3.65994        4.08256       -0.49745
H         -0.90813        2.88205        1.58539
H          0.16752        3.90304        2.56914
H         -0.67588        4.58140        1.16185
91
TS1-2-PhMe	Energy: -2859717.0214009
P         -1.86532        0.58420       -0.25825
C          0.69312       -2.10765        1.57682
C          1.51149       -1.25434        1.93426
C         -1.69218       -0.20037        1.52504
C         -2.71525       -1.18005        1.66268
C         -3.22623       -1.50703        2.92554
H         -4.03312       -2.23857        3.01347
C         -2.73802       -0.86556        4.06635
H         -3.13189       -1.13261        5.05030
C         -1.79126        0.16008        3.94584
H         -1.44396        0.69390        4.83369
C         -1.31241        0.51506        2.68513
H         -0.62331        1.36291        2.60828
C         -3.28688       -1.65328        0.38642
C         -2.99857       -0.79598       -0.68982
C         -3.46559       -1.07195       -1.97260
H         -3.20520       -0.40893       -2.79797
C         -4.25363       -2.21213       -2.17792
H         -4.62562       -2.44149       -3.17917
C         -4.55147       -3.06507       -1.10988
H         -5.15259       -3.96128       -1.28205
C         -4.07069       -2.79177        0.17660
H         -4.29014       -3.47455        1.00068
C         -2.77635        2.09042        0.27379
C         -2.43107        3.31345       -0.32302
H         -1.65752        3.33630       -1.09034
C         -3.07133        4.49236        0.06981
H         -2.78238        5.44020       -0.39132
C         -4.07693        4.45824        1.03965
H         -4.58154        5.38010        1.34054
C         -4.43928        3.23849        1.62161
H         -5.23112        3.20234        2.37406
C         -3.78797        2.06128        1.24809
H         -4.07434        1.11915        1.71896
C         -0.07959       -3.31408        1.24961
C         -0.29658       -3.48713       -0.26160
H         -1.05500       -3.26835        1.76232
H          0.45170       -4.19047        1.66405
C         -1.07737       -4.74819       -0.62535
H         -0.82218       -2.60078       -0.64873
H          0.68240       -3.48817       -0.76902
C         -1.35025       -4.85704       -2.12572
H         -0.52375       -5.63881       -0.27379
H         -2.03552       -4.74842       -0.07545
H         -1.91759       -5.77012       -2.36870
H         -1.92513       -3.98823       -2.48131
H         -0.41016       -4.87619       -2.70067
C          2.68153       -0.56062        2.49791
C          3.96308       -1.40542        2.41402
H          2.46490       -0.29188        3.54805
H          2.83234        0.39294        1.96658
C          5.19204       -0.67137        2.95161
H          3.81339       -2.34864        2.96863
H          4.13048       -1.68380        1.36154
C          6.47503       -1.49181        2.81973
H          5.30559        0.28038        2.40290
H          5.02676       -0.39711        4.00987
H          7.34983       -0.94525        3.20711
H          6.40079       -2.44204        3.37494
H          6.67117       -1.74000        1.76373
Ni         0.08438       -0.23966        0.75725
P          1.45594        0.69437       -0.75961
C          1.70973        2.50671       -0.54950
C          3.12590       -0.04174       -0.94150
C          0.97947        3.20359        0.42645
C          2.51937        3.24540       -1.43459
C          4.30754        0.58289       -0.50505
C          3.20763       -1.34253       -1.47702
C          1.04646        4.59734        0.51873
H          0.33337        2.64313        1.10436
C          2.60291        4.63483       -1.33120
H          3.07880        2.72687       -2.21701
C          5.53859       -0.07211       -0.60739
H          4.26917        1.58775       -0.07877
C          4.43802       -1.99604       -1.56941
H          2.30081       -1.83673       -1.83512
C          1.86349        5.31687       -0.35630
H          0.45585        5.11761        1.27719
H          3.23692        5.19169       -2.02626
C          5.60967       -1.36432       -1.13605
H          6.44669        0.42893       -0.26178
H          4.48212       -3.00426       -1.98962
H          1.92311        6.40593       -0.28442
H          6.57245       -1.87601       -1.21158
O         -1.42566        1.05609       -1.75641
Al         0.03401        0.61697       -2.71090
C          0.42963        1.87739       -4.15357
Cl        -0.11394       -1.48727       -3.27559
H          0.49308        2.91210       -3.77548
H          1.39124        1.64161       -4.64165
H         -0.34767        1.85405       -4.93711
94
TS1-2-PhH	Energy: -2884370.8719592
P          1.96751        0.07668       -0.47281
C         -0.56965       -2.37074        0.06245
C         -1.38305       -1.95843       -0.75703
C          1.11656       -0.30830       -2.10514
C          1.52375       -1.57546       -2.62023
C          0.99001       -2.00894       -3.82293
H          1.28714       -2.96829       -4.25307
C          0.04451       -1.19855       -4.50062
H         -0.38591       -1.55913       -5.43848
C         -0.30456        0.05989       -4.02811
H         -0.99115        0.68562       -4.60438
C          0.26304        0.56173       -2.82584
H          0.20863        1.63309       -2.61921
C          2.47699       -2.27164       -1.73276
C          2.83669       -1.52618       -0.58867
C          3.66599       -2.06184        0.39498
H          3.87650       -1.49070        1.30204
C          4.17704       -3.35363        0.22306
H          4.82707       -3.78881        0.98569
C          3.83921       -4.09602       -0.91618
H          4.23392       -5.10778       -1.03938
C          2.98705       -3.56541       -1.89139
H          2.71073       -4.16600       -2.76097
C          3.05042        1.49039       -0.89121
C          3.47072        2.36900        0.12066
H          3.15104        2.20193        1.14799
C          4.27749        3.46584       -0.19198
H          4.58860        4.14823        0.60283
C          4.68163        3.68905       -1.51184
H          5.31316        4.54768       -1.75446
C          4.27616        2.81033       -2.52244
H          4.59177        2.97829       -3.55520
C          3.46096        1.71840       -2.21674
H          3.14231        1.04370       -3.01349
C          0.32356       -3.00671        1.03279
C         -0.41064       -3.66058        2.21599
H          1.03229       -2.26728        1.43168
H          0.93635       -3.75601        0.50024
C          0.54416       -4.46120        3.10400
H         -0.88709       -2.86556        2.81392
H         -1.22151       -4.31200        1.84450
C         -0.12583       -4.98736        4.37253
H          0.96357       -5.30132        2.51968
H          1.39290       -3.81425        3.37927
H          0.57149       -5.58562        4.98079
H         -0.48065       -4.15154        4.99791
H         -0.99630       -5.62369        4.13707
C         -2.47260       -1.68816       -1.70913
C         -3.84467       -2.16337       -1.20608
H         -2.21936       -2.16288       -2.67339
H         -2.53201       -0.60523       -1.92376
C         -4.96411       -1.88260       -2.21031
H         -3.79588       -3.24335       -0.98233
H         -4.06642       -1.65407       -0.25427
C         -6.34213       -2.29426       -1.69326
H         -4.96755       -0.80398       -2.44582
H         -4.74606       -2.40579       -3.15957
H         -7.13202       -2.08752       -2.43316
H         -6.37669       -3.37143       -1.45840
H         -6.59229       -1.74402       -0.77157
Ni        -0.31003       -0.07419       -0.78789
P         -1.41996        1.18442        0.65783
C         -1.02353        2.98407        0.72380
C         -3.25542        1.19376        0.46141
C          0.07726        3.46484        0.00303
C         -1.74030        3.86992        1.54549
C         -3.80361        1.71597       -0.72464
C         -4.11753        0.62962        1.41315
C          0.47443        4.80103        0.10975
H          0.64036        2.77647       -0.62768
C         -1.35125        5.20693        1.64767
H         -2.60518        3.51060        2.10998
C         -5.18014        1.68121       -0.94965
H         -3.14056        2.15213       -1.47826
C         -5.49845        0.58895        1.18482
H         -3.71009        0.21382        2.33696
C         -0.24066        5.67425        0.93317
H          1.34777        5.15103       -0.44626
H         -1.91236        5.88856        2.29236
C         -6.03307        1.11308        0.00549
H         -5.59168        2.09328       -1.87482
H         -6.15790        0.14308        1.93409
H          0.06553        6.71987        1.02183
H         -7.11062        1.07818       -0.17300
O          1.75444        0.24326        1.09011
Al         0.95260        0.65121        2.68497
C          1.64667        2.36414        3.36466
Cl         1.48791       -1.05198        3.95593
H          1.42214        3.20111        2.67985
H          1.17854        2.60983        4.33479
H          2.73765        2.35111        3.53730
C         -1.03040        0.59430        2.32822
H         -1.34014       -0.46339        2.37575
H         -1.58243        1.16073        3.09817
68
TS1-2Ni	Energy: -2293145.0338707
P         -1.97802       -0.80872        0.11952
C         -1.87542        1.28348       -1.18231
C         -1.85507        2.22637       -0.13074
C         -1.98279        3.59408       -0.48612
H         -1.95384        4.37308        0.27900
C         -2.18456        3.94785       -1.81824
H         -2.30450        5.00277       -2.07857
C         -2.24533        2.97485       -2.83315
H         -2.40586        3.27887       -3.87105
C         -2.08416        1.62309       -2.51474
H         -2.10829        0.85812       -3.29550
C         -1.59464        1.72225        1.24285
C         -1.58725        0.29786        1.49386
C         -1.31263       -0.20006        2.79254
H         -1.31242       -1.28010        2.95641
C         -1.02421        0.66868        3.83205
H         -0.79982        0.27728        4.82687
C         -0.99490        2.05860        3.59410
H         -0.74658        2.74219        4.40995
C         -1.26374        2.57259        2.33336
H         -1.21611        3.65142        2.17509
C         -3.76928       -1.08810       -0.02806
C         -4.70099       -0.06935        0.22826
H         -4.35817        0.92631        0.51934
C         -6.06572       -0.33199        0.10496
H         -6.79159        0.45947        0.30807
C         -6.50461       -1.60536       -0.28044
H         -7.57461       -1.80640       -0.37883
C         -5.57628       -2.61822       -0.53944
H         -5.91861       -3.61229       -0.83872
C         -4.20726       -2.36383       -0.41355
H         -3.46608       -3.14320       -0.60386
Ni        -0.07547        0.85644        0.10244
O         -1.22692       -2.10745       -0.02215
P          1.77427       -0.16333       -0.18189
C          1.83901       -1.39803       -1.54720
C          2.37296       -1.13487        1.26956
C          3.16059        1.00559       -0.52348
C          2.76633       -2.45157       -1.58752
C          0.89760       -1.27153       -2.57931
C          3.53550       -0.81254        1.98485
C          1.56867       -2.20619        1.70381
C          3.01982        2.31154       -0.02411
C          4.32415        0.66764       -1.23164
C          2.76656       -3.34797       -2.65979
H          3.48089       -2.58188       -0.77089
C          0.90106       -2.16572       -3.65202
H          0.15266       -0.47419       -2.51847
C          3.89461       -1.55351        3.11712
H          4.16708        0.01777        1.66164
C          1.93736       -2.94514        2.82883
H          0.65377       -2.45037        1.15661
C          4.02959        3.25818       -0.21123
H          2.10251        2.57554        0.51203
C          5.33073        1.61816       -1.42678
H          4.44452       -0.33843       -1.63861
C          1.83698       -3.20386       -3.69537
H          3.49065       -4.16669       -2.68322
H          0.16131       -2.06066       -4.45000
C          3.09933       -2.62096        3.54056
H          4.80313       -1.29366        3.66714
H          1.31030       -3.77957        3.15468
C          5.18801        2.91216       -0.91471
H          3.90812        4.26959        0.18519
H          6.23143        1.34644       -1.98358
H          1.83506       -3.90923       -4.53060
H          3.38264       -3.19997        4.42357
H          5.97712        3.65261       -1.06972
64
TS1-2-L	Energy: -2329855.9926940
P          0.95142       -0.05033        0.29680
C          0.06528       -1.15463       -0.96716
C         -0.10061       -2.46463       -0.42354
C         -0.62446       -3.47222       -1.22872
H         -0.73118       -4.48885       -0.84311
C         -1.00297       -3.18656       -2.55403
H         -1.42127       -3.98213       -3.17554
C         -0.82605       -1.91126       -3.08809
H         -1.10402       -1.70918       -4.12550
C         -0.26889       -0.88429       -2.30197
H         -0.03935        0.08660       -2.74575
C          0.36189       -2.59542        0.97082
C          0.92013       -1.41026        1.49766
C          1.35130       -1.33522        2.81984
H          1.75326       -0.39563        3.20539
C          1.24597       -2.47032        3.63307
H          1.58061       -2.43017        4.67249
C          0.70454       -3.65560        3.11871
H          0.62207       -4.53661        3.76012
C          0.25727       -3.72256        1.79445
H         -0.17883       -4.64892        1.41375
C          2.65018       -0.07447       -0.46660
C          2.97504       -0.82020       -1.61288
H          2.20754       -1.37755       -2.14751
C          4.28828       -0.86307       -2.09031
H          4.51478       -1.44076       -2.99018
C          5.30410       -0.17369       -1.42423
H          6.33020       -0.20689       -1.79958
C          4.99772        0.55869       -0.27361
H          5.78268        1.10284        0.25759
C          3.68571        0.60925        0.19892
H          3.45731        1.19332        1.08908
O          1.09341        1.30003        1.16773
Al         0.91423        3.02885        0.58628
C          2.58247        3.77849       -0.14095
C         -0.13285        4.10649        1.85999
Cl        -0.38366        2.46561       -1.26905
H          2.41852        4.80156       -0.52505
H          3.37077        3.85284        0.63069
H          2.99361        3.17608       -0.96773
H         -0.83122        3.52130        2.48034
H          0.54464        4.63965        2.55195
H         -0.72542        4.88319        1.34404
Ni        -1.24058        0.40656       -0.31616
C         -3.33303       -0.11816       -1.51792
C         -3.72087       -1.30948       -0.67508
C         -3.47535        1.19446       -1.21951
H         -2.94311       -0.35862       -2.50951
C         -3.53980       -1.14126        0.85038
H         -3.09938       -2.15324       -1.01106
H         -4.76546       -1.60159       -0.89587
C         -4.12975        1.76898        0.01264
H         -3.12655        1.91733       -1.96243
C         -2.26706       -0.41135        1.27129
H         -3.52760       -2.14664        1.29972
H         -4.41515       -0.63515        1.28514
C         -3.12540        2.06375        1.14644
H         -4.92135        1.09410        0.36651
H         -4.63123        2.71083       -0.26125
C         -2.11558        0.97257        1.42688
H         -1.57788       -1.02387        1.85872
H         -2.56096        2.97350        0.89170
H         -3.67947        2.30305        2.07496
H         -1.30483        1.29206        2.08991
100
TS1-2'-L	Energy: -2625719.5062798
P         -0.07296       -1.41448        0.19192
C         -1.18049       -0.67873       -1.51527
C         -2.50434       -1.09144       -1.18873
C         -3.41572       -1.37235       -2.21576
H         -4.43009       -1.69065       -1.96424
C         -3.02475       -1.30247       -3.55607
H         -3.74631       -1.52284       -4.34618
C         -1.69323       -1.01571       -3.87675
H         -1.36647       -1.01601       -4.91960
C         -0.76625       -0.75694       -2.86257
H          0.28004       -0.58955       -3.12423
C         -2.79922       -1.33754        0.23891
C         -1.66965       -1.58085        1.04220
C         -1.78206       -1.85373        2.40616
H         -0.88367       -2.00722        3.00813
C         -3.05714       -1.91672        2.97951
H         -3.16513       -2.13235        4.04479
C         -4.19133       -1.68917        2.19016
H         -5.18397       -1.72473        2.64582
C         -4.06947       -1.39579        0.82733
H         -4.96264       -1.19496        0.23175
C          0.44492       -3.00591       -0.54329
C         -0.38125       -3.73953       -1.41523
H         -1.36712       -3.36841       -1.69619
C          0.05625       -4.96121       -1.92705
H         -0.59386       -5.52694       -2.59904
C          1.32021       -5.45749       -1.58654
H          1.66163       -6.41165       -1.99625
C          2.14077       -4.73123       -0.72116
H          3.12871       -5.10849       -0.44636
C          1.70724       -3.51183       -0.19133
H          2.36092       -2.96110        0.48679
Ni        -0.14399        0.75501       -0.83946
O          0.97191       -1.08642        1.29462
Al         2.27574       -0.51032        2.48309
C          1.64498       -1.25971        4.20245
C          2.55277        1.44005        2.33980
Cl         4.08053       -1.54017        1.71489
H          2.37446       -1.11099        5.01819
H          0.70238       -0.78055        4.53001
H          1.45580       -2.34649        4.13573
H          2.77432        1.74341        1.30483
H          1.69419        2.04043        2.68570
H          3.41955        1.73678        2.95759
C         -1.69828        1.85737       -0.61134
C         -1.36011        1.74694        0.57744
C         -2.57842        2.24751       -1.73621
C         -4.06527        2.21419       -1.35033
H         -2.40295        1.57552       -2.59146
H         -2.29312        3.25741       -2.08174
C         -4.99494        2.49091       -2.53238
H         -4.29322        1.22225       -0.92503
H         -4.24754        2.94294       -0.54088
C         -6.47509        2.43574       -2.15325
H         -4.75605        3.47980       -2.96424
H         -4.78715        1.75409       -3.32970
H         -7.12548        2.63240       -3.02032
H         -6.74462        1.44436       -1.75097
H         -6.71677        3.18138       -1.37741
C         -1.14398        1.74141        2.02763
C         -2.46441        1.68693        2.81489
H         -0.55754        2.63051        2.31815
H         -0.52317        0.87442        2.29630
C         -2.23699        1.49665        4.31544
H         -3.04333        2.60898        2.62951
H         -3.07347        0.85589        2.42678
C         -3.54140        1.38931        5.10461
H         -1.63260        0.58494        4.47013
H         -1.62691        2.33103        4.70560
H         -3.35451        1.24760        6.18091
H         -4.15657        2.29741        4.98802
H         -4.14464        0.53559        4.75241
C          1.35617        2.00920       -0.99600
C          1.77334        0.85233       -1.27773
C          1.44828        3.44716       -0.67265
C          2.85787        4.02069       -0.87915
H          1.14279        3.57935        0.37989
H          0.71012        4.01266       -1.26839
C          2.96307        5.49897       -0.49925
H          3.57160        3.43028       -0.27987
H          3.15524        3.88089       -1.93366
C          4.36804        6.06854       -0.69862
H          2.23598        6.08253       -1.09372
H          2.65866        5.62209        0.55602
H          4.42022        7.13178       -0.41460
H          5.10719        5.52201       -0.08949
H          4.68517        5.98715       -1.75199
C          2.83668       -0.13260       -1.58895
C          4.25142        0.40533       -1.33308
H          2.73320       -0.46332       -2.63964
H          2.69141       -1.03518       -0.97734
C          5.33466       -0.63416       -1.62444
H          4.41779        1.31554       -1.93650
H          4.31670        0.70552       -0.27498
C          6.73399       -0.14863       -1.24720
H          5.10269       -1.54900       -1.05336
H          5.30346       -0.91133       -2.69492
H          7.50315       -0.90126       -1.48447
H          6.99733        0.78033       -1.78165
H          6.78995        0.05809       -0.16589
71
TS1-2-Al	Energy: -1433373.7994499
P         -1.29545        0.47889       -0.01779
C          1.37917       -1.42645        0.43866
C          0.62563       -1.01167        1.38646
C         -1.60018       -1.37916        2.68077
C         -0.96995       -1.36475        1.40693
C         -1.47068       -2.30289        0.43247
C         -2.45175       -3.23080        0.76593
H         -2.82070       -3.90450       -0.01208
C         -3.00689       -3.26771        2.05400
H         -3.77146       -4.00401        2.30822
C         -2.58546       -2.31867        2.98967
H         -3.02775       -2.30459        3.98945
C         -3.07131        0.88568       -0.12760
C         -4.06515        0.03308        0.38493
H         -3.80340       -0.92384        0.83587
C         -5.40689        0.41572        0.31938
H         -6.17612       -0.25072        0.71775
C         -5.76517        1.64440       -0.24542
H         -6.81667        1.93920       -0.29228
C         -4.77553        2.49836       -0.74382
H         -5.05045        3.46096       -1.18249
C         -3.43066        2.12761       -0.68171
H         -2.65299        2.79431       -1.06034
C          2.28374       -1.87747       -0.58671
C          3.77925       -1.60387       -0.26120
H          2.03166       -1.36846       -1.53146
H          2.14579       -2.96480       -0.73454
C          4.67760       -1.97937       -1.44077
H          3.89739       -0.53441       -0.03854
H          4.06727       -2.16843        0.64203
C          6.15614       -1.71802       -1.15305
H          4.52553       -3.04291       -1.70138
H          4.36190       -1.39439       -2.32220
H          6.78691       -1.98449       -2.01600
H          6.33078       -0.65351       -0.92608
H          6.50674       -2.30506       -0.28750
C          1.06297       -0.11449        2.53364
C          2.48468        0.43275        2.42040
H          0.93638       -0.67399        3.47756
H          0.34652        0.72774        2.56412
C          2.84932        1.37107        3.57256
H          3.20094       -0.40633        2.38948
H          2.58781        0.96366        1.46011
C          4.23024        2.00329        3.39707
H          2.08905        2.16924        3.64559
H          2.80347        0.81866        4.52926
H          4.48378        2.66534        4.24008
H          5.01612        1.23229        3.32672
H          4.26851        2.60315        2.47323
O         -0.52930        1.80537       -0.29949
Al         0.87929        2.88198       -0.81464
Cl         2.43564        1.40474       -1.40565
C          1.46188        3.89100        0.77718
H          0.71210        4.64128        1.08779
H          1.63706        3.23144        1.64451
H          2.40575        4.43497        0.59398
C          0.20442        3.83584       -2.40981
H         -0.11939        3.14867       -3.21284
H         -0.66329        4.47680       -2.16511
H          0.97332        4.49631       -2.84949
C         -0.99619       -2.08394       -0.94742
C         -0.88662       -0.72685       -1.33340
C         -0.68379       -3.08823       -1.87568
C         -0.42057       -0.37571       -2.60297
C         -0.23034       -2.73603       -3.14866
H         -0.76340       -4.13804       -1.58338
C         -0.09549       -1.38736       -3.51109
H         -0.30924        0.67452       -2.87787
H          0.03341       -3.51794       -3.86521
H          0.26955       -1.12386       -4.50659
H         -1.30779       -0.65915        3.44441
78
TS1-2'	Energy: -2784235.4797442
P         -1.68365        0.02365        0.20715
C         -1.14566        1.49731       -1.18483
C         -0.84253        2.66071       -0.45351
C         -0.55756        3.84753       -1.14545
H         -0.33819        4.76672       -0.59825
C         -0.54342        3.85627       -2.54213
H         -0.31065        4.78174       -3.07457
C         -0.81494        2.68624       -3.26072
H         -0.79269        2.69624       -4.35379
C         -1.12428        1.50145       -2.57924
H         -1.34370        0.59089       -3.14326
C         -0.86748        2.50936        1.01550
C         -1.25127        1.23655        1.48982
C         -1.27223        0.95378        2.85870
H         -1.56001       -0.04504        3.19063
C         -0.91488        1.94696        3.77456
H         -0.92334        1.73224        4.84579
C         -0.54164        3.21619        3.31377
H         -0.26002        3.99295        4.02957
C         -0.51668        3.49833        1.94602
H         -0.20387        4.48631        1.60363
C         -3.47742        0.16095       -0.16540
C         -3.97645       -0.07514       -1.45439
H         -3.29287       -0.30882       -2.27007
C         -5.35261       -0.05229       -1.69129
H         -5.73140       -0.25038       -2.69718
C         -6.24206        0.21912       -0.64689
H         -7.31857        0.24110       -0.83499
C         -5.74968        0.45572        0.64058
H         -6.43975        0.66454        1.46219
C         -4.37492        0.41581        0.88358
H         -3.99822        0.58479        1.89488
Ni        -0.15213       -0.85525       -0.97793
P          1.77898       -0.29477       -0.12710
C          2.31222        1.45389       -0.30535
C          3.03893       -1.23953       -1.09901
C          2.20186       -0.74587        1.60497
C          2.45787        1.97054       -1.60576
C          2.47299        2.31280        0.79115
C          4.33360       -0.76299       -1.36379
C          2.67613       -2.52205       -1.54724
C          1.22103       -1.32991        2.41749
C          3.50072       -0.55861        2.11168
C          2.79174        3.30907       -1.80227
H          2.30181        1.32062       -2.47040
C          2.79828        3.65837        0.59036
H          2.33233        1.93946        1.80667
C          5.24908       -1.56007       -2.05608
H          4.62807        0.23665       -1.03709
C          3.59575       -3.31809       -2.23471
H          1.66464       -2.89528       -1.36235
C          1.53372       -1.71313        3.72650
H          0.21498       -1.48548        2.02868
C          3.80649       -0.93848        3.41857
H          4.27649       -0.11605        1.48259
C          2.96473        4.15827       -0.70286
H          2.89925        3.69636       -2.81812
H          2.91651        4.31733        1.45431
C          4.88392       -2.83888       -2.49035
H          6.25377       -1.17924       -2.25753
H          3.29951       -4.31302       -2.57604
C          2.82110       -1.51686        4.22949
H          0.76202       -2.17125        4.35029
H          4.81777       -0.78887        3.80550
H          3.22024        5.20973       -0.85707
H          5.60245       -3.45904       -3.03237
H          3.06343       -1.81838        5.25197
O         -1.75333       -1.36957        1.08697
Al        -1.98002       -3.04681        0.42386
C         -3.86174       -3.59624        0.36613
C         -0.51278       -4.21483        1.01719
Cl        -1.41702       -2.50705       -1.85613
H         -4.01450       -4.52073       -0.21805
H         -4.25248       -3.78881        1.38213
H         -4.49315       -2.80916       -0.08045
H          0.47085       -3.77797        0.77307
H         -0.52741       -4.37096        2.11139
H         -0.55683       -5.21384        0.54901
91
TS1-2'-PhMe	Energy: -2859715.9645306
P          1.30937        0.83404        0.59143
C          1.00907       -2.25358       -1.14520
C         -0.18920       -2.51469       -0.78711
C          1.57682        0.78269       -1.28622
C          2.92814        0.41612       -1.54936
C          3.40151        0.47834       -2.85681
H          4.44112        0.22766       -3.07943
C          2.53752        0.86313       -3.89811
H          2.91371        0.88706       -4.92393
C          1.22485        1.24705       -3.63362
H          0.57422        1.58050       -4.44526
C          0.74009        1.25397       -2.31106
H         -0.23052        1.70018       -2.09802
C          3.68835        0.00867       -0.35184
C          2.95585        0.11945        0.84678
C          3.48808       -0.28441        2.06877
H          2.88456       -0.20891        2.97583
C          4.79216       -0.79316        2.10064
H          5.22765       -1.11981        3.04785
C          5.53833       -0.88969        0.91882
H          6.55346       -1.29233        0.95118
C          4.99299       -0.49518       -0.30761
H          5.57949       -0.59974       -1.22273
C          1.44162        2.65210        0.87991
C          1.21358        3.13412        2.18156
H          0.92428        2.44679        2.97403
C          1.31230        4.49851        2.45923
H          1.11026        4.85513        3.47192
C          1.64876        5.40071        1.44626
H          1.71753        6.46989        1.66304
C          1.89574        4.92898        0.15354
H          2.15985        5.62620       -0.64540
C          1.79582        3.56515       -0.12911
H          1.98556        3.22384       -1.14566
C          2.31598       -2.86211       -1.50664
C          3.02408       -3.46933       -0.28403
H          2.98170       -2.13272       -1.99089
H          2.13711       -3.65603       -2.25580
C          4.38220       -4.08780       -0.61876
H          3.15378       -2.68691        0.48042
H          2.36628       -4.23118        0.17026
C          5.09769       -4.65456        0.60754
H          4.24900       -4.88170       -1.37634
H          5.01844       -3.31957       -1.09427
H          6.07416       -5.09311        0.34555
H          5.27146       -3.86608        1.35847
H          4.49589       -5.44205        1.09137
C         -1.23494       -3.55045       -0.58550
C         -1.89017       -3.56273        0.79737
H         -0.78151       -4.53835       -0.79153
H         -2.02401       -3.41024       -1.34182
C         -3.06858       -4.53333        0.89127
H         -1.13243       -3.80668        1.56170
H         -2.24183       -2.54961        1.03264
C         -3.77316       -4.48838        2.24706
H         -3.79376       -4.28745        0.09515
H         -2.71855       -5.56116        0.68164
H         -4.60193       -5.21286        2.29899
H         -3.07553       -4.71305        3.07099
H         -4.19114       -3.48622        2.43628
Ni         0.05846       -0.60961       -0.85687
P         -1.91920        0.27838       -0.12834
C         -2.34233        1.94836       -0.80712
C         -3.42140       -0.70876       -0.52251
C         -3.10514        2.08233       -1.98363
C         -1.79510        3.11134       -0.23468
C         -3.52747       -1.37945       -1.75242
C         -4.47899       -0.81302        0.39745
C         -3.30483        3.33492       -2.56961
H         -3.55023        1.20114       -2.45009
C         -1.98870        4.36195       -0.82836
H         -1.22611        3.05761        0.69137
C         -4.66431       -2.13335       -2.05926
H         -2.69973       -1.31821       -2.46416
C         -5.60931       -1.57852        0.09798
H         -4.41622       -0.29451        1.35765
C         -2.74199        4.48158       -1.99887
H         -3.90497        3.41342       -3.48039
H         -1.54778        5.24583       -0.36041
C         -5.70505       -2.23930       -1.13136
H         -4.73135       -2.64985       -3.02040
H         -6.41850       -1.65879        0.82830
H         -2.89623        5.46040       -2.46035
H         -6.58891       -2.83864       -1.36424
O          0.45948        0.37245        1.86176
Al        -1.33661        0.29234        2.22899
C         -1.74949       -1.23637        3.37902
Cl        -1.93041        2.16607        3.15822
H         -2.79014       -1.58746        3.28382
H         -1.08917       -2.09713        3.19276
H         -1.60974       -0.92369        4.42876
71
TS1-1'syn-Al	Energy: -1433377.8932275
P          0.69945        0.23090       -0.55004
C         -1.40147        0.59737       -0.38648
C         -1.68306       -0.62640       -0.78970
C         -0.20500       -1.40008       -0.85147
C         -0.05633       -2.15790        0.41193
C         -0.18822       -3.55427        0.38795
H         -0.15626       -4.13049        1.31420
C         -0.23611       -4.21315       -0.83405
H         -0.28213       -5.30547       -0.84456
C         -0.16083       -3.51969       -2.07730
H         -0.13141       -4.09138       -3.00744
C         -0.08932       -2.15250       -2.09283
H         -0.02305       -1.60089       -3.03394
C          0.22359       -1.33258        1.55722
C          0.59169        0.01221        1.24492
C          0.87517        0.92860        2.26106
H          1.19772        1.94147        2.01728
C          0.80189        0.50758        3.58620
H          1.06168        1.20485        4.38635
C          0.43468       -0.81510        3.91200
H          0.38523       -1.11914        4.95980
C          0.14863       -1.73115        2.91167
H         -0.14399       -2.75124        3.16825
C          0.89128        1.88556       -1.34860
C          2.04387        2.61657       -1.00654
H          2.78528        2.19551       -0.32220
C          2.23716        3.89066       -1.54777
H          3.12249        4.46392       -1.26112
C          1.32466        4.41724       -2.46752
H          1.49361        5.40529       -2.90346
C          0.19848        3.67365       -2.83347
H         -0.51205        4.07369       -3.56140
C         -0.02924        2.41940       -2.26072
H         -0.92502        1.85556       -2.52874
C         -2.22862        1.74636        0.09451
C         -2.70072        1.54989        1.54694
H         -3.10615        1.90946       -0.55687
H         -1.63053        2.67222        0.03788
C         -3.49561        2.73939        2.08928
H         -3.31434        0.63366        1.61180
H         -1.82483        1.36671        2.19035
C         -3.94893        2.54251        3.53625
H         -2.87745        3.65223        2.01349
H         -4.37442        2.91679        1.44261
H         -4.51549        3.41111        3.90794
H         -4.59592        1.65434        3.63387
H         -3.08487        2.39407        4.20559
C         -2.89876       -1.47168       -1.04125
C         -4.21220       -0.68874       -1.12029
H         -2.96278       -2.23188       -0.23782
H         -2.76608       -2.04810       -1.97291
C         -5.41969       -1.58683       -1.40414
H         -4.38026       -0.14431       -0.17672
H         -4.13061        0.08071       -1.90785
C         -6.73620       -0.81251       -1.47388
H         -5.25549       -2.12960       -2.35284
H         -5.48581       -2.36379       -0.62074
H         -7.58891       -1.47907       -1.67833
H         -6.94064       -0.28877       -0.52499
H         -6.70821       -0.05062       -2.27082
O          2.16320       -0.28208       -0.92253
Al         3.73057       -0.91056       -0.23136
Cl         4.10875        0.60164        1.36906
C          5.10025       -0.80735       -1.64969
H          6.10549       -1.07499       -1.27712
H          4.87577       -1.49211       -2.48895
H          5.17108        0.21116       -2.07151
C          3.38526       -2.68566        0.60381
H          4.33567       -3.17940        0.87717
H          2.78679       -2.61101        1.52867
H          2.85467       -3.37632       -0.07865
106
TS1-1	Energy: -3030049.8785372
P          0.71087       -1.77866        0.23998
C         -0.45753       -1.88295       -1.27748
C         -1.61858       -2.63156       -0.93229
C         -2.49738       -3.02955       -1.93463
H         -3.38008       -3.62182       -1.68746
C         -2.25108       -2.66321       -3.26857
H         -2.96065       -2.95916       -4.04530
C         -1.09656       -1.96485       -3.61430
H         -0.89075       -1.72667       -4.66050
C         -0.15815       -1.61500       -2.62386
H          0.81187       -1.22078       -2.92321
C         -1.70686       -2.98306        0.49758
C         -0.54938       -2.65403        1.22585
C         -0.45147       -2.91127        2.59414
H          0.45030       -2.62727        3.14076
C         -1.53112       -3.51985        3.24360
H         -1.47202       -3.73474        4.31325
C         -2.69162       -3.84600        2.52699
H         -3.53614       -4.30655        3.04581
C         -2.78766       -3.57968        1.15792
H         -3.70793       -3.80940        0.61805
C          2.01761       -2.94882       -0.28822
C          1.70239       -4.05451       -1.10026
H          0.68175       -4.20838       -1.45486
C          2.69190       -4.97197       -1.45556
H          2.43399       -5.82985       -2.08164
C          4.00854       -4.79095       -1.01676
H          4.78424       -5.50590       -1.30316
C          4.32668       -3.69351       -0.21380
H          5.35188       -3.53707        0.13017
C          3.33678       -2.77902        0.15877
H          3.61226       -1.92031        0.76904
Ni        -0.05695        0.14297       -0.92559
O          1.37301       -0.82273        1.28201
Al         2.47510        0.09196        2.45626
C          2.86726       -1.27583        3.83981
C          1.69233        1.79953        3.06530
Cl         4.30644        0.49684        1.26156
H          3.69683       -0.95764        4.49655
H          1.99666       -1.45190        4.50059
H          3.15492       -2.25236        3.41025
H          0.82338        2.12941        2.47691
H          1.35149        1.72520        4.11244
H          2.44434        2.60643        3.02605
C          1.09342        1.70045       -0.83237
C          1.72219        0.76084       -1.41132
C          1.00171        3.05855       -0.24861
C          2.37404        3.67902        0.04981
H          0.41511        3.00809        0.68155
H          0.42245        3.71340       -0.92361
C          2.27018        4.98808        0.83368
H          2.97613        2.95259        0.61781
H          2.91235        3.84810       -0.89930
C          3.63707        5.59374        1.15392
H          1.65950        5.71510        0.26597
H          1.72211        4.79566        1.77336
H          3.54561        6.52943        1.72906
H          4.24705        4.89150        1.74601
H          4.19946        5.81999        0.23210
C          2.96313        0.20738       -2.00184
C          4.05460        1.25778       -2.24086
H          2.74099       -0.33071       -2.94313
H          3.35416       -0.55465       -1.30972
C          5.37165        0.63806       -2.71032
H          3.69788        2.00345       -2.97460
H          4.22450        1.79340       -1.29484
C          6.47144        1.67588       -2.93585
H          5.70361       -0.09332       -1.95198
H          5.20304        0.06234       -3.63978
H          7.41372        1.20789       -3.26396
H          6.17692        2.41053       -3.70471
H          6.67962        2.23459       -2.00828
P         -2.00119        0.97076       -0.19081
C         -1.91463        1.54859        1.55424
C         -1.61859        0.57920        2.52956
C         -2.05639        2.88708        1.95111
C         -1.51944        0.92976        3.87516
H         -1.45143       -0.45647        2.23567
C         -1.93463        3.23883        3.29966
H         -2.25059        3.66502        1.21160
C         -1.67910        2.26273        4.26517
H         -1.28633        0.16086        4.61552
H         -2.03561        4.28670        3.59312
H         -1.57986        2.54316        5.31647
C         -3.58354        0.00057       -0.25354
C         -4.10262       -0.28198       -1.52974
C         -4.27366       -0.47037        0.87222
C         -5.28171       -1.01154       -1.67664
H         -3.57470        0.06953       -2.41988
C         -5.45317       -1.20938        0.72436
H         -3.90048       -0.26260        1.87539
C         -5.96200       -1.48235       -0.54724
H         -5.66896       -1.21868       -2.67766
H         -5.97655       -1.56831        1.61436
H         -6.88695       -2.05383       -0.65997
C         -2.54084        2.43400       -1.18361
C         -3.73497        3.11804       -0.89176
C         -1.78505        2.82682       -2.29747
C         -4.14554        4.19201       -1.68253
H         -4.34907        2.80249       -0.04479
C         -2.20181        3.89854       -3.09487
H         -0.86625        2.28639       -2.53690
C         -3.37754        4.58600       -2.78549
H         -5.07164        4.72060       -1.44238
H         -1.60254        4.19480       -3.95948
H         -3.70186        5.42542       -3.40600
63
TS1-1-PhMe	Energy: -2613909.0910947
P         -1.64099        0.30877       -0.21670
C         -1.85453       -0.52730        1.40788
C         -2.52829       -1.78562        1.26617
C         -2.64587       -2.61601        2.36601
H         -3.18295       -3.56452        2.29262
C         -2.07669       -2.22751        3.60711
H         -2.15894       -2.90306        4.46226
C         -1.46147       -0.99669        3.76486
H         -1.08430       -0.69622        4.74574
C         -1.34086       -0.09718        2.66324
H         -1.13053        0.96132        2.86862
C         -3.06053       -1.98462       -0.09610
C         -2.75268       -0.92670       -0.97638
C         -3.15444       -0.95801       -2.31009
H         -2.86795       -0.15034       -2.98755
C         -3.90678       -2.04454       -2.76886
H         -4.23578       -2.08017       -3.81011
C         -4.21816       -3.09899       -1.90088
H         -4.79161       -3.95284       -2.27036
C         -3.79288       -3.07893       -0.56875
H         -4.02667       -3.91642        0.09246
C         -2.32314        1.97537        0.02143
C         -3.37404        2.18863        0.92996
H         -3.79057        1.34803        1.48981
C         -3.88531        3.47365        1.12100
H         -4.70627        3.63251        1.82457
C         -3.34285        4.55534        0.41775
H         -3.73892        5.56206        0.57435
C         -2.29399        4.34779       -0.48361
H         -1.86616        5.19063       -1.03220
C         -1.78720        3.06193       -0.68879
H         -0.96739        2.88987       -1.38689
Ni         0.11210       -0.40510        1.26574
O         -0.60234        0.55466       -1.41963
Al         0.83254       -0.39860       -1.99870
C          1.62510        0.36822       -3.61015
Cl         0.25241       -2.49525       -2.03672
H          2.53850       -0.17430       -3.90899
H          0.92695        0.32949       -4.46457
H          1.90305        1.42439       -3.45072
P          1.96962       -0.08930        0.10392
C          3.49407       -1.06957        0.36989
C          4.57454       -0.58184        1.12649
C          3.56128       -2.37753       -0.14638
C          5.70124       -1.37783        1.34911
H          4.53748        0.42895        1.54027
C          4.68614       -3.17244        0.08775
H          2.72858       -2.77365       -0.73391
C          5.76132       -2.67606        0.83214
H          6.53544       -0.98162        1.93457
H          4.72392       -4.18519       -0.32229
H          6.64286       -3.29786        1.00829
C          2.45805        1.68163        0.01359
C          3.62148        2.11002       -0.65140
C          1.56499        2.65160        0.50031
C          3.88377        3.47236       -0.81342
H          4.32192        1.37261       -1.05122
C          1.81748        4.01364        0.31935
H          0.65721        2.32491        1.01286
C          2.98135        4.42943       -0.33392
H          4.79381        3.78923       -1.32992
H          1.10180        4.74928        0.69613
H          3.18645        5.49439       -0.47014
66
TS1-1-PhH	Energy: -2638567.3357441
P          1.53783        0.19681       -0.23338
C          1.56369       -1.41174       -1.16346
C          2.62199       -2.26008       -0.70541
C          2.68930       -3.56498       -1.16562
H          3.50617       -4.22304       -0.86038
C          1.69408       -4.04896       -2.05177
H          1.74805       -5.08607       -2.39271
C          0.68419       -3.22579       -2.52554
H         -0.03649       -3.60836       -3.25295
C          0.59826       -1.86797       -2.10060
H         -0.00345       -1.16793       -2.69509
C          3.55207       -1.55891        0.20546
C          3.16297       -0.23328        0.49004
C          3.90717        0.56766        1.35408
H          3.56463        1.57585        1.59932
C          5.08267        0.05385        1.91434
H          5.68202        0.67255        2.58636
C          5.48019       -1.25919        1.63154
H          6.39216       -1.65779        2.08298
C          4.71675       -2.07245        0.78679
H          5.02939       -3.10029        0.58869
C          1.53473        1.50112       -1.49218
C          2.04177        1.26480       -2.78136
H          2.46338        0.28896       -3.03303
C          2.00244        2.27589       -3.74289
H          2.40064        2.09026       -4.74359
C          1.44796        3.52170       -3.42628
H          1.40966        4.30952       -4.18321
C          0.94142        3.75725       -2.14487
H          0.49954        4.72488       -1.89679
C          0.98687        2.75446       -1.17387
H          0.58836        2.92960       -0.17369
Ni        -0.20282       -1.32219       -0.28128
P         -1.95131       -0.39373        0.69995
C         -3.53719       -1.30871        0.50512
C         -2.27533        1.17779       -0.20681
C         -4.74993       -0.81973        1.01720
C         -3.52446       -2.53503       -0.17569
C         -2.45680        1.09467       -1.59945
C         -2.28208        2.43855        0.40629
C         -5.92813       -1.54957        0.85016
H         -4.77156        0.13781        1.54517
C         -4.70478       -3.26640       -0.34488
H         -2.57587       -2.90742       -0.57662
C         -2.65026        2.24463       -2.36359
H         -2.43766        0.11433       -2.08543
C         -2.47119        3.59243       -0.36401
H         -2.10715        2.54585        1.47743
C         -5.90723       -2.77387        0.16926
H         -6.86914       -1.16347        1.25077
H         -4.68432       -4.22111       -0.87697
C         -2.65686        3.50069       -1.74488
H         -2.78492        2.16405       -3.44526
H         -2.46143        4.56905        0.12683
H         -6.83165       -3.34291        0.04052
H         -2.79787        4.40504       -2.34239
O          0.84290        0.91138        1.00406
Al         0.16055        0.81654        2.69893
C          1.32680       -0.32148        3.79951
Cl         0.03093        2.92008        3.25822
H          0.92546       -0.48265        4.81580
H          1.44502       -1.31958        3.33649
H          2.34128        0.09831        3.91159
C         -1.70101        0.04812        2.43601
H         -1.73453       -0.90095        2.99853
H         -2.51533        0.69050        2.81058
96
TS1-1'Ni	Energy: -2538981.3884796
P          1.76177        0.71211        0.62823
C          1.51788        0.19661       -1.30573
C          2.70216       -0.50278       -1.67228
C          3.01341       -0.66009       -3.02792
H          3.92357       -1.18864       -3.32018
C          2.18089       -0.11762       -4.01297
H          2.42892       -0.25817       -5.06807
C          1.07074        0.65233       -3.65162
H          0.45369        1.12406       -4.42058
C          0.76856        0.85232       -2.29954
H         -0.03072        1.54014       -2.02751
C          3.56635       -0.93774       -0.55617
C          3.19955       -0.40252        0.69081
C          3.88594       -0.73044        1.85807
H          3.55407       -0.31692        2.81346
C          4.98620       -1.59173        1.77661
H          5.53960       -1.86109        2.67958
C          5.37585       -2.11513        0.53647
H          6.22990       -2.79439        0.47955
C          4.67080       -1.79661       -0.62860
H          4.97177       -2.23700       -1.58166
C          2.47244        2.40274        0.31934
C          3.00406        2.86453       -0.89485
H          3.00698        2.22814       -1.77977
C          3.53259        4.15532       -0.98990
H          3.93501        4.50362       -1.94472
C          3.54339        4.99858        0.12484
H          3.95346        6.00887        0.04532
C          3.02898        4.54091        1.34211
H          3.03726        5.19090        2.22127
C          2.49846        3.25266        1.43907
H          2.08075        2.88972        2.38025
Ni        -0.01580       -0.55954       -0.19264
O          1.05747        0.81276        1.98022
C         -0.80228       -2.24027        0.30208
C          0.34883       -2.45473       -0.20396
C         -2.08989       -2.76779        0.82508
C         -2.93589       -3.44967       -0.26218
H         -2.68551       -1.96672        1.28973
H         -1.87497       -3.49138        1.63373
C         -4.28765       -3.94592        0.25448
H         -3.09909       -2.73602       -1.08486
H         -2.36507       -4.29129       -0.69367
C         -5.14635       -4.58366       -0.83776
H         -4.12727       -4.66792        1.07621
H         -4.83233       -3.09398        0.69981
H         -6.11499       -4.93325       -0.44499
H         -5.35062       -3.86087       -1.64501
H         -4.63675       -5.45051       -1.29154
C          1.36023       -3.47304       -0.58559
C          2.15566       -3.99604        0.62084
H          2.05976       -3.06981       -1.33474
H          0.84083       -4.31961       -1.07283
C          3.19821       -5.05021        0.24494
H          2.65133       -3.14801        1.11801
H          1.45121       -4.41467        1.36146
C          4.01397       -5.53633        1.44299
H          2.69705       -5.90774       -0.24072
H          3.87784       -4.62578       -0.51561
H          4.75928       -6.29417        1.15139
H          4.55140       -4.69778        1.91592
H          3.36335       -5.98529        2.21233
P         -1.76489        0.77611        0.16691
C         -3.19292        0.13737       -0.81668
C         -2.93160       -0.20843       -2.15637
C         -4.47493       -0.09606       -0.29790
C         -3.93706       -0.73928       -2.96577
H         -1.92319       -0.08312       -2.55841
C         -5.47578       -0.65047       -1.10377
H         -4.69586        0.13770        0.74463
C         -5.21405       -0.96539       -2.43942
H         -3.71664       -0.99936       -4.00417
H         -6.46507       -0.84127       -0.68011
H         -5.99833       -1.39763       -3.06589
C         -1.66165        2.55545       -0.31814
C         -0.77916        3.35518        0.43128
C         -2.30384        3.10968       -1.43644
C         -0.53569        4.67781        0.06149
H         -0.27198        2.92283        1.29633
C         -2.06062        4.43934       -1.80081
H         -2.99654        2.50769       -2.02810
C         -1.17463        5.22401       -1.05771
H          0.17234        5.27498        0.64071
H         -2.56832        4.86125       -2.67241
H         -0.97925        6.25873       -1.35087
C         -2.36669        0.89562        1.89930
C         -3.38653        1.78976        2.27010
C         -1.76482        0.08995        2.87686
C         -3.82113        1.85159        3.59566
H         -3.83533        2.44643        1.52025
C         -2.20289        0.15467        4.20295
H         -0.93059       -0.55318        2.59469
C         -3.23243        1.02843        4.56318
H         -4.61586        2.54782        3.87629
H         -1.72558       -0.47272        4.95997
H         -3.56988        1.07950        5.60190
96
TS1-1Ni	Energy: -2538980.9011620
P         -0.84247       -1.79106       -0.99570
C         -0.54598       -1.65316        0.98536
C          0.49861       -2.55645        1.32923
C          0.74512       -2.84951        2.67307
H          1.53868       -3.55035        2.94048
C         -0.03194       -2.26049        3.67866
H          0.18278       -2.48027        4.72764
C         -1.11627       -1.44841        3.34304
H         -1.75993       -1.03899        4.12561
C         -1.41474       -1.19356        1.99527
H         -2.33771       -0.67342        1.75207
C          1.19266       -3.18215        0.18873
C          0.60274       -2.90012       -1.05478
C          1.15833       -3.36618       -2.24549
H          0.69867       -3.08887       -3.19714
C          2.29761       -4.17663       -2.19056
H          2.74177       -4.56080       -3.11237
C          2.87191       -4.49306       -0.95246
H          3.76749       -5.11833       -0.91432
C          2.33074       -3.99640        0.23633
H          2.81698       -4.21713        1.18734
C         -2.40017       -2.76706       -0.93093
C         -2.67431       -3.73794        0.04561
H         -1.94171       -3.95577        0.82573
C         -3.88856       -4.42782        0.02663
H         -4.09406       -5.18578        0.78706
C         -4.84253       -4.14492       -0.95807
H         -5.79584       -4.68009       -0.96530
C         -4.57319       -3.17866       -1.93190
H         -5.31552       -2.95553       -2.70287
C         -3.35329       -2.49592       -1.92419
H         -3.11948       -1.74006       -2.67685
Ni        -0.50702        0.21984        0.12825
O         -0.86924       -0.99595       -2.30280
C         -1.34339        1.86850       -0.47654
C         -2.24714        1.01992       -0.20028
C         -0.91951        3.18946       -0.99577
C         -2.04547        4.23260       -0.98897
H         -0.53669        3.05351       -2.02273
H         -0.05656        3.56763       -0.42140
C         -1.60787        5.58994       -1.54372
H         -2.89860        3.84635       -1.57511
H         -2.41835        4.35489        0.04431
C         -2.72514        6.63385       -1.53725
H         -0.74823        5.96048       -0.95580
H         -1.22939        5.45462       -2.57323
H         -2.38342        7.60043       -1.94134
H         -3.58354        6.30185       -2.14545
H         -3.09772        6.81206       -0.51421
C         -3.67987        0.64917       -0.07931
C         -4.38783        1.38415        1.07043
H         -3.79457       -0.43938        0.05674
H         -4.18875        0.88133       -1.03255
C         -5.85826        0.98921        1.22228
H         -3.84999        1.18252        2.01505
H         -4.30361        2.47298        0.90655
C         -6.56138        1.71355        2.37067
H         -6.38745        1.19301        0.27360
H         -5.92533       -0.10369        1.37338
H         -7.61747        1.41162        2.45791
H         -6.07159        1.49905        3.33570
H         -6.53674        2.80690        2.22636
P          1.61803        0.82746        0.14864
C          2.07503        1.66555       -1.43337
C          1.46750        1.17562       -2.60348
C          2.96536        2.74742       -1.51966
C          1.77069        1.75213       -3.84104
H          0.73367        0.36443       -2.54673
C          3.25140        3.32847       -2.75830
H          3.43040        3.15478       -0.62065
C          2.65869        2.82908       -3.92272
H          1.29225        1.36307       -4.74366
H          3.93855        4.17713       -2.81227
H          2.88327        3.28539       -4.89062
C          3.02939       -0.33747        0.40590
C          3.28278       -0.82544        1.70049
C          3.83101       -0.78654       -0.65528
C          4.33356       -1.71448        1.93186
H          2.66022       -0.49848        2.53633
C          4.87718       -1.68401       -0.42243
H          3.64311       -0.43067       -1.67000
C          5.13802       -2.14386        0.87082
H          4.52350       -2.07495        2.94651
H          5.49125       -2.02394       -1.26006
H          5.96094       -2.84031        1.05149
C          1.94714        2.08037        1.47430
C          3.24571        2.45228        1.86758
C          0.84922        2.67368        2.11873
C          3.43835        3.41301        2.86315
H          4.11317        1.97805        1.40311
C          1.04335        3.63622        3.11426
H         -0.16203        2.36859        1.83853
C          2.33713        4.01089        3.48619
H          4.45346        3.69325        3.15670
H          0.17764        4.08882        3.60479
H          2.48945        4.76119        4.26652
72
TS1-1-L	Energy: -2379924.1114730
P          1.52268       -0.16533       -0.60260
C          1.02084        0.73098        1.30097
C          1.16959        2.10647        0.95730
C          1.63216        3.01405        1.92536
H          1.75173        4.06724        1.65950
C          1.99921        2.57558        3.19787
H          2.35921        3.29336        3.93878
C          1.96134        1.20678        3.50146
H          2.29257        0.85303        4.48122
C          1.51226        0.29147        2.55136
H          1.51322       -0.77737        2.78166
C          0.99478        2.48053       -0.46438
C          1.19016        1.43123       -1.38419
C          1.03182        1.61686       -2.75733
H          1.16140        0.77240       -3.43811
C          0.70087        2.89092       -3.23325
H          0.57218        3.05708       -4.30535
C          0.53335        3.95110       -2.33352
H          0.27077        4.94338       -2.70893
C          0.67846        3.75282       -0.95620
H          0.50915        4.58171       -0.26536
C          3.31008       -0.38129       -0.26555
C          4.07841        0.56601        0.43440
H          3.62314        1.47773        0.82064
C          5.44003        0.34518        0.64370
H          6.02792        1.08929        1.18667
C          6.04796       -0.82223        0.16866
H          7.11334       -0.99457        0.34172
C          5.28883       -1.76486       -0.52819
H          5.75491       -2.67839       -0.90539
C          3.92645       -1.54604       -0.75200
H          3.34358       -2.27818       -1.30973
Ni        -0.36429       -0.47126        0.83014
O          1.18661       -1.30907       -1.64556
Al         0.29683       -2.90637       -1.35257
C          1.47440       -4.39558       -1.86485
C         -1.56131       -2.73898       -1.96974
Cl         0.24681       -2.81059        0.96835
H          0.95106       -5.36595       -1.80034
H          1.82786       -4.29151       -2.90694
H          2.36783       -4.47054       -1.22063
H         -1.99952       -1.79111       -1.61362
H         -1.63873       -2.74795       -3.07179
H         -2.19847       -3.55875       -1.59295
C         -1.95294        0.56265        0.52014
C         -2.29519       -0.55685        1.00092
C         -2.21521        1.91693       -0.00882
C         -3.70753        2.26156       -0.10255
H         -1.74295        2.01376       -1.00126
H         -1.69224        2.65282        0.62690
C         -3.95824        3.66329       -0.66312
H         -4.21047        1.50957       -0.73573
H         -4.16414        2.16987        0.89901
C         -5.44287        4.01292       -0.76978
H         -3.44537        4.40597       -0.02450
H         -3.48289        3.74511       -1.65775
H         -5.59510        5.02590       -1.17562
H         -5.97138        3.30489       -1.42999
H         -5.93361        3.97051        0.21713
C         -3.20531       -1.65432        1.39343
C         -4.51393       -1.65980        0.58718
H         -3.42661       -1.57063        2.47328
H         -2.67888       -2.61511        1.26854
C         -5.44694       -2.80957        0.97251
H         -5.03116       -0.69355        0.72538
H         -4.26609       -1.72698       -0.48630
C         -6.74328       -2.82615        0.16173
H         -4.91210       -3.76727        0.83867
H         -5.68229       -2.74386        2.05070
H         -7.39660       -3.66333        0.45550
H         -7.31305       -1.89190        0.30179
H         -6.53528       -2.92604       -0.91679
64
TS1-1'-L	Energy: -2329851.5844714
P         -0.56956        0.37616       -0.07818
C          1.17228        1.39317       -0.25905
C          1.27826        2.21720        0.89935
C          2.12249        3.32626        0.85297
H          2.22046        3.97269        1.72860
C          2.81703        3.64392       -0.32734
H          3.48038        4.51183       -0.34394
C          2.59327        2.91659       -1.49999
H          3.06641        3.22949       -2.43443
C          1.70685        1.82928       -1.49836
H          1.41219        1.36109       -2.44047
C          0.37426        1.85170        2.00598
C         -0.67330        0.97751        1.64031
C         -1.64121        0.57529        2.56285
H         -2.46534       -0.07312        2.25594
C         -1.55828        1.04890        3.87800
H         -2.31211        0.74769        4.60896
C         -0.51665        1.90482        4.25530
H         -0.45357        2.26069        5.28683
C          0.44724        2.31194        3.32666
H          1.25820        2.97542        3.63534
C         -1.65553        1.32228       -1.18379
C         -2.47549        0.63362       -2.08935
H         -2.47730       -0.45566       -2.10446
C         -3.29411        1.35017       -2.96618
H         -3.93650        0.80942       -3.66510
C         -3.30260        2.74715       -2.93772
H         -3.95002        3.30381       -3.62012
C         -2.48515        3.43539       -2.03293
H         -2.49292        4.52781       -2.00664
C         -1.65861        2.72765       -1.15992
H         -1.02002        3.26898       -0.45795
O         -1.03338       -1.11404       -0.08753
Al        -2.33603       -2.42801        0.18381
C         -1.89995       -3.38370        1.85894
C         -2.37907       -3.44399       -1.51270
Cl        -4.11686       -1.16388        0.46467
H         -2.77486       -3.96673        2.19889
H         -1.06495       -4.09993        1.75577
H         -1.64175       -2.69363        2.68232
H         -2.51391       -2.80436       -2.40367
H         -1.45164       -4.02545       -1.67146
H         -3.21012       -4.17193       -1.52058
Ni         1.63511       -0.39158       -0.56924
C          2.35373       -1.76582       -2.01734
C          3.84900       -1.72793       -1.77454
C          1.39922       -2.43076       -1.28440
H          2.03416       -1.35217       -2.98225
C          4.27871       -1.75214       -0.28511
H          4.23403       -0.80447       -2.23857
H          4.34087       -2.56088       -2.31245
C          1.63711       -3.32841       -0.08383
H          0.38360       -2.44145       -1.68828
C          3.43592       -0.85015        0.59534
H          5.33138       -1.43392       -0.22483
H          4.25145       -2.78142        0.09833
C          1.64241       -2.58488        1.27882
H          2.57422       -3.88718       -0.22008
H          0.83375       -4.07986       -0.05066
C          2.30580       -1.22624        1.28401
H          3.84917        0.14153        0.81373
H          0.60186       -2.43540        1.59314
H          2.10174       -3.23636        2.04623
H          1.93178       -0.53511        2.04859
92
TS1-1''-L	Energy: -2575649.3619881
P         -0.93249       -1.09494        0.31980
C         -1.95356       -0.34385       -1.07202
C         -3.34595       -0.40270       -0.74316
C         -4.30143       -0.03683       -1.68359
H         -5.36407       -0.10909       -1.44246
C         -3.90447        0.37791       -2.96814
H         -4.66203        0.66323       -3.70197
C         -2.55975        0.37918       -3.31774
H         -2.25450        0.65095       -4.33069
C         -1.57594       -0.01060       -2.38606
H         -0.56624       -0.15849       -2.74651
C         -3.62300       -0.97686        0.58510
C         -2.46837       -1.44220        1.24112
C         -2.54000       -2.01925        2.50934
H         -1.63403       -2.35785        3.01304
C         -3.79050       -2.15038        3.12316
H         -3.86389       -2.60774        4.11257
C         -4.94521       -1.68606        2.47874
H         -5.91597       -1.78018        2.97180
C         -4.86910       -1.09553        1.21392
H         -5.77512       -0.72527        0.72935
C         -0.24893       -2.58972       -0.46701
C         -0.99771       -3.29452       -1.42660
H         -1.99033       -2.94404       -1.71798
C         -0.47436       -4.44675       -2.01435
H         -1.06255       -4.99242       -2.75626
C          0.80285       -4.89732       -1.65868
H          1.21570       -5.79425       -2.12740
C          1.54915       -4.19667       -0.70800
H          2.55088       -4.53447       -0.43246
C          1.02660       -3.04839       -0.10599
H          1.63088       -2.49846        0.61502
O          0.07090       -0.68939        1.44233
Al         1.23444       -0.75637        2.88352
C          0.86262       -2.46000        3.82861
C          1.06860        0.91127        3.93210
Cl         3.22702       -0.91076        1.92731
H          1.73690       -2.75176        4.43761
H          0.00691       -2.39330        4.52592
H          0.66590       -3.30174        3.13980
H          1.44071        1.81784        3.42499
H          0.02472        1.11147        4.23666
H          1.65488        0.81243        4.86386
C          1.52422        1.45950       -0.45965
C          1.25012        0.58894       -1.32517
C          2.48892        2.24258        0.33753
C          3.95279        1.93969       -0.01391
H          2.31962        2.02756        1.40499
H          2.29960        3.32046        0.20299
C          4.93302        2.63507        0.93187
H          4.10975        0.85397        0.04371
H          4.14891        2.24281       -1.05855
C          6.39402        2.33611        0.59492
H          4.75933        3.72740        0.91550
H          4.71774        2.30281        1.96279
H          7.08433        2.83709        1.29262
H          6.59292        1.25275        0.64651
H          6.64711        2.67133       -0.42550
C          1.71227       -0.39930       -2.33746
C          3.12060       -0.94064       -2.04870
H          1.68790        0.06815       -3.34032
H          1.02117       -1.25520       -2.39034
C          3.52682       -2.07145       -2.99513
H          3.84886       -0.11570       -2.11379
H          3.15640       -1.29102       -1.00454
C          4.89923       -2.65586       -2.65934
H          2.76541       -2.87054       -2.94885
H          3.51927       -1.70384       -4.03804
H          5.17620       -3.47097       -3.34731
H          5.68673       -1.88589       -2.71677
H          4.91336       -3.05968       -1.63309
Ni        -0.47335        1.22968       -0.51978
C         -1.28359        3.49441       -1.98749
C         -2.72248        3.43009       -1.53038
C         -0.27153        4.10451       -1.35022
H         -1.05926        2.99241       -2.93434
C         -2.97873        3.11160       -0.03262
H         -3.22564        2.66451       -2.13334
H         -3.23397        4.37970       -1.77670
C         -0.40901        4.82879       -0.03955
H          0.73018        4.03237       -1.78533
C         -2.01063        2.16498        0.66521
H         -3.99011        2.68211        0.04155
H         -3.01642        4.04923        0.54602
C         -0.21534        3.93116        1.21240
H         -1.39414        5.31627        0.00411
H          0.33146        5.64348        0.01233
C         -0.78812        2.53205        1.19342
H         -2.48116        1.29689        1.13221
H          0.85030        3.86882        1.45997
H         -0.67571        4.44623        2.07758
H         -0.36668        1.87575        1.95816
71
TS1-1anti-Al	Energy: -1433380.7504789
P          0.75836        0.10680        0.24698
C         -1.25452        0.46297       -0.02835
C         -1.53824       -0.66676       -0.60969
C          0.10253       -1.51187       -0.48973
C         -0.08450       -2.45637        0.60079
C         -0.33865       -3.80052        0.29685
H         -0.55316       -4.52072        1.08905
C         -0.24938       -4.23180       -1.02683
H         -0.41957       -5.28799       -1.25278
C          0.08341       -3.34980       -2.08115
H          0.17774       -3.73557       -3.09856
C          0.30535       -2.01182       -1.82047
H          0.54196       -1.29982       -2.61431
C         -0.00278       -1.85392        1.92223
C          0.39739       -0.49123        1.91867
C          0.48760        0.23281        3.11009
H          0.80022        1.27863        3.09251
C          0.19363       -0.40661        4.31488
H          0.27958        0.14330        5.25538
C         -0.20391       -1.75655        4.33249
H         -0.43576       -2.23957        5.28456
C         -0.30713       -2.47863        3.14803
H         -0.63138       -3.52127        3.17090
C          2.56581       -0.45374        0.07580
C          3.16051       -0.46839       -1.19989
H          2.60231       -0.11531       -2.07025
C          4.47565       -0.90479       -1.37318
H          4.91695       -0.90066       -2.37343
C          5.22909       -1.33118       -0.27418
H          6.25982       -1.66918       -0.40947
C          4.65429       -1.31416        0.99789
H          5.23405       -1.63805        1.86676
C          3.33422       -0.87982        1.17094
H          2.91239       -0.87665        2.17806
C         -2.04896        1.70588        0.22842
C         -1.69347        2.44494        1.52189
H         -3.12900        1.48217        0.21178
H         -1.85704        2.37426       -0.62773
C         -2.49779        3.73376        1.70342
H         -1.85839        1.77899        2.38794
H         -0.61860        2.68344        1.50405
C         -2.12230        4.49294        2.97619
H         -2.33493        4.38111        0.82410
H         -3.57786        3.49720        1.71447
H         -2.71071        5.41759        3.08859
H         -2.29275        3.87631        3.87547
H         -1.05604        4.77506        2.96642
C         -2.58526       -1.43615       -1.32856
C         -3.99505       -0.88007       -1.07740
H         -2.54853       -2.49709       -1.02801
H         -2.36855       -1.41610       -2.41110
C         -5.07788       -1.71009       -1.77354
H         -4.19071       -0.84784        0.00863
H         -4.04619        0.16211       -1.43362
C         -6.48596       -1.15854       -1.54815
H         -4.86237       -1.75126       -2.85642
H         -5.02375       -2.75406       -1.41434
H         -7.24653       -1.77177       -2.05682
H         -6.73766       -1.13466       -0.47461
H         -6.57562       -0.12834       -1.93095
O          1.06591        1.63522       -0.00462
Al         1.26485        2.74705       -1.47956
Cl         0.49475        1.32994       -3.05151
C          3.18034        3.12854       -1.74600
H          3.34991        3.68045       -2.68843
H          3.57464        3.76274       -0.93034
H          3.80401        2.21998       -1.77872
C          0.05294        4.29851       -1.26762
H          0.41739        5.15646       -1.86103
H         -0.98462        4.10885       -1.59246
H          0.01058        4.63738       -0.21582
106
TS1-1'	Energy: -3030045.1592770
P          0.70737       -1.75362       -0.56252
C          0.32597       -1.91271        1.36559
C          1.50687       -2.33863        2.03586
C          1.46579       -2.57011        3.40971
H          2.35796       -2.91709        3.93564
C          0.27167       -2.37234        4.12342
H          0.26045       -2.52387        5.20568
C         -0.90462       -2.03917        3.45667
H         -1.84374       -1.92609        4.00268
C         -0.89064       -1.86358        2.06137
H         -1.83780       -1.74717        1.54073
C          2.66351       -2.57296        1.15203
C          2.39921       -2.34360       -0.21162
C          3.39065       -2.52168       -1.17579
H          3.17536       -2.34093       -2.22967
C          4.66662       -2.93344       -0.77554
H          5.45038       -3.07499       -1.52315
C          4.93956       -3.15734        0.57963
H          5.94016       -3.47078        0.88756
C          3.94378       -2.98096        1.54494
H          4.17343       -3.14966        2.59908
C         -0.27012       -3.18222       -1.18886
C         -0.61631       -4.26990       -0.36808
H         -0.32380       -4.28269        0.68282
C         -1.34135       -5.34373       -0.88900
H         -1.60417       -6.18384       -0.24126
C         -1.73190       -5.34290       -2.23275
H         -2.30461       -6.18164       -2.63715
C         -1.38246       -4.26867       -3.05625
H         -1.67852       -4.26229       -4.10812
C         -0.65024       -3.19549       -2.54162
H         -0.37490       -2.35816       -3.18221
Ni         0.04236        0.03956        0.63075
O          0.81386       -0.86456       -1.85945
Al         1.75658        0.10217       -3.12776
C          1.85994       -1.14862       -4.66616
C          3.44961        0.77067       -2.34536
Cl         0.44270        1.79682       -3.67184
H         -4.13322       -3.35764       -1.63072
H          2.45101       -0.71033       -5.49089
H          2.32862       -2.12039       -4.42169
H          3.31680        1.08421       -1.29737
H          4.25796        0.01831       -2.35915
H          3.81893        1.65055       -2.90188
C          1.00824        1.71774        0.39710
C          1.77019        0.88102        0.96894
C          0.70912        3.00100       -0.27090
C          1.94217        3.88047       -0.52013
H         -0.04817        3.55842        0.30555
H          0.23879        2.77726       -1.23814
C          1.60247        5.09453       -1.38828
H          2.37686        4.20501        0.44234
H          2.71354        3.27838       -1.02676
C          2.80605        6.00138       -1.64423
H          1.19550        4.73084       -2.34784
H          0.78985        5.67273       -0.91067
H          2.54054        6.86095       -2.28077
H          3.21806        6.39826       -0.70046
H          3.61558        5.44895       -2.15019
C          3.09377        0.56035        1.55223
C          3.95460        1.80073        1.82535
H          3.63118       -0.10223        0.85439
H          2.96721       -0.02513        2.47792
C          5.32012        1.45011        2.41997
H          4.09160        2.35330        0.88105
H          3.41136        2.48300        2.50336
C          6.19560        2.67693        2.67747
H          5.17530        0.89057        3.36281
H          5.84243        0.75644        1.73619
H          7.17331        2.39873        3.10279
H          6.38230        3.23320        1.74374
H          5.70933        3.37239        3.38232
P         -2.14431        0.71355        0.41561
C         -2.47932        2.35205       -0.34714
C         -2.88024        3.48692        0.37339
C         -2.27202        2.44900       -1.73194
C         -3.05356        4.70815       -0.28707
H         -3.04884        3.42746        1.45028
C         -2.44178        3.66904       -2.38597
H         -1.92500        1.58486       -2.30189
C         -2.83007        4.80292       -1.66422
H         -3.36025        5.59032        0.28102
H         -2.23700        3.73104       -3.45691
H         -2.95291        5.76192       -2.17397
C         -2.59999        0.93210        2.19639
C         -3.74251        0.36880        2.78446
C         -1.67483        1.60577        3.01729
C         -3.95874        0.48252        4.16288
H         -4.46768       -0.16962        2.17202
C         -1.89978        1.72877        4.38908
H         -0.76170        2.01766        2.57956
C         -3.04200        1.16381        4.96768
H         -4.85234        0.03581        4.60671
H         -1.17265        2.25731        5.01065
H         -3.21385        1.25161        6.04348
C         -3.53413       -0.27244       -0.29272
C         -4.82471        0.27495       -0.42207
C         -3.30530       -1.58050       -0.73602
C         -5.86132       -0.48614       -0.96384
H         -5.01474        1.30339       -0.10585
C         -4.34268       -2.34343       -1.28318
H         -2.30749       -2.00730       -0.67882
C         -5.62308       -1.79830       -1.39396
H         -6.85942       -0.05109       -1.06033
H          0.86033       -1.37148       -5.08182
H         -6.43612       -2.38819       -1.82499
63
TS1-1'-PhMe	Energy: -2613909.4881451
P          1.63671       -0.25027       -0.28930
C          1.69292        0.09565        1.51567
C          1.87584        1.49379        1.78423
C          1.83623        1.93830        3.09436
H          2.01099        2.99088        3.33049
C          1.55590        1.02284        4.14235
H          1.49639        1.39279        5.16873
C          1.38516       -0.33002        3.88951
H          1.21045       -1.02071        4.71859
C          1.46684       -0.83957        2.56045
H          1.60411       -1.91781        2.40477
C          2.06609        2.28065        0.55034
C          1.97191        1.50566       -0.62776
C          2.04078        2.09498       -1.88864
H          1.92321        1.47984       -2.78355
C          2.23921        3.47728       -1.98312
H          2.29557        3.95476       -2.96411
C          2.34972        4.25162       -0.82101
H          2.49837        5.33136       -0.90257
C          2.25713        3.66267        0.44480
H          2.32260        4.28223        1.34223
C          3.09111       -1.33629       -0.48982
C          4.31783       -0.95724        0.08134
H          4.39688       -0.01423        0.62909
C          5.43757       -1.77882       -0.05203
H          6.39265       -1.47208        0.38179
C          5.33329       -2.99727       -0.73428
H          6.20817       -3.64555       -0.83064
C          4.10985       -3.38589       -1.28654
H          4.02215       -4.34143       -1.80961
C          2.98991       -2.55519       -1.17623
H          2.03254       -2.86299       -1.59794
Ni        -0.16377       -0.48758        1.34216
O          0.74405       -0.71220       -1.53513
Al        -0.87665       -1.46167       -1.82900
C         -1.50670       -1.20742       -3.66088
Cl        -0.72091       -3.51255       -1.09856
H         -0.86235       -1.73062       -4.38863
H         -2.53100       -1.59728       -3.79190
H         -1.51935       -0.13810       -3.93395
P         -1.88516       -0.24465       -0.02873
C         -2.06832        1.49562       -0.59542
C         -2.85466        1.81236       -1.71859
C         -1.34034        2.51894        0.03210
C         -2.91060        3.12313       -2.19659
H         -3.41897        1.02466       -2.22452
C         -1.38555        3.82857       -0.45479
H         -0.72886        2.27885        0.90405
C         -2.17091        4.13338       -1.56935
H         -3.52471        3.35597       -3.07052
H         -0.79903        4.60805        0.03720
H         -2.20694        5.15650       -1.95269
C         -3.55286       -0.78296        0.51536
C         -3.81589       -2.16254        0.62108
C         -4.56261        0.13061        0.86346
C         -5.06154       -2.61167        1.06441
H         -3.04384       -2.88610        0.34542
C         -5.80922       -0.32567        1.30201
H         -4.37644        1.20453        0.78756
C         -6.06366       -1.69646        1.40579
H         -5.25197       -3.68584        1.13662
H         -6.58599        0.39744        1.56547
H         -7.03919       -2.05063        1.74876
63
TS0-5a-PhMe-P	Energy: -2613908.1638679
Ni        -0.20419       -0.53756       -0.97562
P         -1.92777        0.20561        0.14341
C         -3.49428       -0.68661       -0.18997
C         -3.40170       -2.00601       -0.66768
C         -4.76378       -0.13994        0.05924
C         -4.55270       -2.76489       -0.88436
H         -2.41357       -2.43409       -0.85798
C         -5.91542       -0.89852       -0.17059
H         -4.85418        0.88273        0.43360
C         -5.81465       -2.21207       -0.64018
H         -4.46392       -3.79124       -1.25006
H         -6.89821       -0.46088        0.02468
H         -6.71704       -2.80334       -0.81572
C         -2.32514        1.99677        0.03641
C         -1.93226        2.88659        1.05039
C         -2.92208        2.52140       -1.12645
C         -2.11839        4.26520        0.90132
H         -1.47571        2.50464        1.96553
C         -3.12119        3.89559       -1.26769
H         -3.22943        1.84338       -1.92726
C         -2.71266        4.77414       -0.25597
H         -1.80101        4.94165        1.69906
H         -3.59011        4.28526       -2.17526
H         -2.86165        5.85091       -0.37032
C          1.39257       -1.58673       -1.00700
C          1.70409       -1.30177       -2.35545
C          1.19314       -2.92394       -0.58761
C          1.79876       -2.35552       -3.28166
H          1.93195       -0.27987       -2.67203
C          1.31256       -3.95434       -1.51464
H          0.90012       -3.13275        0.44386
C          1.61194       -3.67077       -2.86012
H          2.03078       -2.14051       -4.32799
H          1.15311       -4.98839       -1.19844
H          1.69382       -4.48930       -3.57984
P          1.48461       -0.12237        0.32642
C          3.25022       -0.41089        0.77278
C          4.07451        0.65976        0.37644
C          5.45123        0.60277        0.62573
H          6.10549        1.42333        0.32199
C          5.98635       -0.51236        1.27791
H          7.06015       -0.55888        1.47588
C          5.15769       -1.56661        1.68428
H          5.58624       -2.42829        2.20205
C          3.78188       -1.51792        1.43127
H          3.13225       -2.33830        1.74664
C          3.32686        1.76146       -0.26718
C          1.93609        1.52472       -0.36097
C          1.08156        2.46409       -0.93933
H          0.01334        2.26118       -1.01429
C          1.61213        3.66684       -1.41975
H          0.94685        4.41323       -1.85963
C          2.98837        3.90799       -1.33364
H          3.39937        4.84640       -1.71487
C          3.84835        2.96038       -0.76613
H          4.92064        3.16171       -0.71123
O          0.80932       -0.19171        1.76647
Al        -0.92530       -0.49608        2.24105
C         -1.38678        0.39027        3.92206
Cl        -1.20543       -2.65250        2.17006
H         -2.47919        0.48973        4.04335
H         -1.01395       -0.19464        4.78086
H         -0.94839        1.40024        4.00220
63
TS0-4a-PhMe-P	Energy: -2613926.5390143
Ni        -0.55639       -0.28199        1.76206
P          2.11185       -0.00465       -0.22590
C          3.82443       -0.63906       -0.27212
C          4.57289       -0.85055        0.89641
C          4.39636       -0.92009       -1.52492
C          5.88303       -1.33053        0.81011
H          4.12892       -0.64547        1.87356
C          5.70699       -1.39461       -1.60552
H          3.81482       -0.77009       -2.43825
C          6.45132       -1.60064       -0.43867
H          6.46090       -1.49554        1.72293
H          6.14572       -1.61210       -2.58235
H          7.47478       -1.97856       -0.50313
C          2.23429        1.80538       -0.48349
C          1.08804        2.48880       -0.92936
C          3.41272        2.52152       -0.21916
C          1.12234        3.87606       -1.09191
H          0.16923        1.93852       -1.14454
C          3.44106        3.90821       -0.39135
H          4.30889        1.99696        0.12031
C          2.29664        4.58703       -0.82376
H          0.22595        4.39847       -1.43524
H          4.36140        4.46065       -0.18578
H          2.32258        5.67157       -0.95685
C          1.49467       -0.20053        1.48687
C          1.11305        0.92443        2.27872
C          1.15693       -1.51701        1.93009
C          0.35775        0.73440        3.45845
H          1.36221        1.93456        1.95368
C          0.40688       -1.69223        3.11338
H          1.41586       -2.38390        1.32093
C         -0.01975       -0.56845        3.86279
H          0.03482        1.60175        4.03637
H          0.11595       -2.69808        3.42005
H         -0.63703       -0.70692        4.75142
P         -1.85490       -0.14481        0.12490
C         -3.25886       -1.27385       -0.23358
C         -4.46733       -0.57151       -0.44306
C         -5.64528       -1.28584       -0.69382
H         -6.59084       -0.76030       -0.84958
C         -5.60559       -2.68318       -0.75150
H         -6.52379       -3.24118       -0.95333
C         -4.40158       -3.37266       -0.55587
H         -4.38358       -4.46421       -0.61096
C         -3.22218       -2.66714       -0.28683
H         -2.27665       -3.19502       -0.13595
C         -4.30632        0.89628       -0.36249
C         -2.97625        1.29355       -0.09628
C         -2.65078        2.64275        0.03991
H         -1.62573        2.93610        0.28409
C         -3.64623        3.61376       -0.12418
H         -3.39852        4.67436       -0.02970
C         -4.96470        3.22530       -0.39627
H         -5.74090        3.98590       -0.51512
C         -5.30086        1.87182       -0.50746
H         -6.33573        1.58248       -0.70663
O         -0.99788       -0.15762       -1.28966
Al         0.44074       -1.01149       -1.81958
C          1.05709       -0.59527       -3.62570
Cl         0.49003       -3.08870       -1.19954
H          1.93275       -1.19721       -3.92301
H          0.25807       -0.80461       -4.35829
H          1.32284        0.47097       -3.72999
67
TS0-4a-PhH	Energy: -2592056.6033732
Ni         0.16955       -0.14369        0.11004
Al         1.05145       -0.38104        2.59359
C          0.90043       -2.25092        3.14787
Cl        -0.09229        1.11778        3.66768
H         -0.12823       -2.62687        3.03352
H          1.57014       -2.89882        2.55799
H          1.18503       -2.35821        4.20996
P          2.32909        0.24592        0.22745
C          2.97152        1.64823       -0.76855
C          2.29625        2.00699       -1.94536
C          4.10633        2.37284       -0.37178
C          2.76764        3.06143       -2.73096
H          1.38654        1.46826       -2.22565
C          4.57473        3.42878       -1.15913
H          4.61956        2.11628        0.55893
C          3.90861        3.77111       -2.34082
H          2.23569        3.33805       -3.64489
H          5.45907        3.98990       -0.84608
H          4.27295        4.60049       -2.95253
C          3.28136       -1.22734       -0.33855
C          2.65862       -2.48528       -0.27695
C          4.60648       -1.14014       -0.79360
C          3.35513       -3.63952       -0.64476
H          1.62304       -2.55583        0.06551
C          5.29789       -2.29503       -1.16972
H          5.10019       -0.16804       -0.86282
C          4.67603       -3.54605       -1.09311
H          2.86077       -4.61248       -0.58586
H          6.32834       -2.21694       -1.52611
H          5.22037       -4.44699       -1.38759
C          2.77957        0.45155        1.98506
H          2.70733        1.52073        2.24444
H          3.77526        0.06051        2.24101
P         -1.50064        0.55404       -0.98783
C         -1.42434       -1.06488        0.63682
C         -2.24884       -0.81700        1.74970
C         -1.34250       -2.38880        0.14373
C         -2.91250       -1.86641        2.39227
H         -2.34970        0.19838        2.13340
C         -1.99542       -3.43590        0.79244
H         -0.78032       -2.59966       -0.77108
C         -2.78512       -3.17676        1.92041
H         -3.53049       -1.65622        3.26915
H         -1.90283       -4.45594        0.40987
H         -3.30761       -3.99470        2.42307
C         -2.46395        1.86763       -0.16378
C         -3.72777        2.30278       -0.60599
C         -1.84815        2.54944        0.90434
C         -4.35963        3.38208        0.01732
H         -4.22136        1.80262       -1.44130
C         -2.48834        3.61831        1.53076
H         -0.87029        2.22382        1.26391
C         -3.74756        4.03949        1.08980
H         -5.34118        3.70862       -0.33664
H         -1.99992        4.11335        2.37368
H         -4.25118        4.87629        1.58051
C         -2.74126       -0.45001       -1.90700
C         -3.96689       -0.88493       -1.36824
C         -2.40666       -0.82222       -3.21890
C         -4.83588       -1.66499       -2.12986
H         -4.22584       -0.62686       -0.33930
C         -3.27630       -1.61122       -3.98088
H         -1.45539       -0.49158       -3.64548
C         -4.49233       -2.03140       -3.43821
H         -5.78203       -2.00128       -1.69785
H         -3.00146       -1.89497       -5.00007
H         -5.17351       -2.64786       -4.03059
79
TS0-3c-PhH	Energy: -2737749.6145570
Ni         0.12145       -1.05126       -0.24210
Al        -0.94416       -2.50608       -2.11702
C         -1.21181       -4.43316       -1.88894
Cl         0.58366       -1.86918       -3.55142
H         -0.25910       -4.95516       -1.69828
H         -1.88472       -4.63724       -1.03773
H         -1.66681       -4.88657       -2.78734
P         -1.99651       -0.47041       -0.54797
C         -2.63186        1.25244       -0.37286
C         -2.73039        1.83610        0.90265
C         -2.96660        2.02112       -1.49614
C         -3.15281        3.15796        1.04936
H         -2.48479        1.25275        1.79130
C         -3.39177        3.34480       -1.34835
H         -2.89003        1.59072       -2.49605
C         -3.48559        3.91735       -0.07780
H         -3.22228        3.59555        2.04866
H         -3.64239        3.93216       -2.23507
H         -3.81496        4.95344        0.03522
C         -3.08345       -1.40417        0.61695
C         -2.54727       -2.44832        1.38680
C         -4.45596       -1.11854        0.71739
C         -3.36541       -3.19732        2.23871
H         -1.48238       -2.67759        1.30752
C         -5.27191       -1.86475        1.57020
H         -4.88679       -0.30398        0.12964
C         -4.72856       -2.90583        2.33261
H         -2.93343       -4.00941        2.82896
H         -6.33816       -1.63403        1.64014
H         -5.36956       -3.48832        2.99941
C          1.54310       -2.33907        0.19435
C          2.65661       -2.59823       -0.62732
C          1.60228       -2.74539        1.54496
C          3.80998       -3.18608       -0.10196
H          2.61000       -2.32469       -1.68298
C          2.76010       -3.32379        2.07056
H          0.73909       -2.58809        2.19853
C          3.87222       -3.54498        1.24865
H          4.67044       -3.35928       -0.75400
H          2.79243       -3.60977        3.12583
H          4.77604       -4.00434        1.65715
H          0.30582       -2.54474       -0.41363
C         -2.42258       -1.14260       -2.18651
H         -2.07780       -0.43626       -2.95972
H         -3.49127       -1.36644       -2.32280
P          1.16886        0.86306        0.19806
C          3.00357        0.92950        0.04949
C          3.67653        1.70115       -0.91060
C          3.75127        0.12231        0.92507
C          5.07304        1.66908       -0.98799
H          3.11494        2.33109       -1.60268
C          5.14361        0.09662        0.84738
H          3.24336       -0.50242        1.66278
C          5.80953        0.86961       -0.10993
H          5.58530        2.27506       -1.73990
H          5.70766       -0.54440        1.52919
H          6.90047        0.84474       -0.17415
C          0.59932        2.16631       -0.96748
C          0.24518        3.47223       -0.60359
C          0.50234        1.77632       -2.31678
C         -0.17482        4.38295       -1.57810
H          0.27762        3.78123        0.44215
C          0.09521        2.69343       -3.28755
H          0.74287        0.75035       -2.61195
C         -0.24104        4.00083       -2.92048
H         -0.46121        5.39489       -1.28136
H          0.03217        2.37821       -4.33219
H         -0.56883        4.71688       -3.67854
C          0.90394        1.49318        1.90503
C          1.59280        2.60217        2.42523
C          0.00997        0.79470        2.73150
C          1.35934        3.02448        3.73587
H          2.32254        3.12837        1.80487
C         -0.21933        1.21362        4.04523
H         -0.50262       -0.08684        2.33788
C          0.44983        2.33390        4.54610
H          1.89524        3.89142        4.13085
H         -0.91776        0.65999        4.67792
H          0.27319        2.66370        5.57317
45
TS0-3c-5-PhH	Energy: -2087610.6458294
Ni         1.03494       -0.51135       -0.27476
Al         1.02366        0.48755        2.11113
C          1.66633        2.32418        1.86191
Cl         2.04267       -0.69644        3.60008
H          1.44275        2.92828        2.75976
H          2.75982        2.34890        1.71889
H          1.19453        2.82997        1.00291
P         -1.11095       -0.15801        0.25248
C         -2.51503       -1.26945       -0.15539
C         -2.67020       -1.70033       -1.48400
C         -3.43045       -1.69905        0.81632
C         -3.73096       -2.53612       -1.83681
H         -1.95585       -1.37722       -2.24770
C         -4.49180       -2.53901        0.46194
H         -3.31439       -1.37894        1.85471
C         -4.64449       -2.95696       -0.86293
H         -3.84416       -2.86461       -2.87312
H         -5.20066       -2.86863        1.22587
H         -5.47265       -3.61510       -1.13771
C         -1.67871        1.48164       -0.35929
C         -0.78704        2.28922       -1.08175
C         -2.97491        1.95323       -0.09550
C         -1.17970        3.55513       -1.52667
H          0.22134        1.92112       -1.29124
C         -3.36671        3.21703       -0.54155
H         -3.68238        1.32653        0.45434
C         -2.46941        4.02022       -1.25592
H         -0.47624        4.17694       -2.08593
H         -4.37721        3.57771       -0.33296
H         -2.77891        5.00899       -1.60398
C          2.81873       -0.56707       -0.72987
C          3.30471       -1.81092       -1.17312
C          3.52132        0.60801       -1.05240
C          4.43664       -1.86886       -1.99276
H          2.80004       -2.73475       -0.87532
C          4.65457        0.54392       -1.86866
H          3.17615        1.56823       -0.66074
C          5.10980       -0.69257       -2.34268
H          4.80281       -2.83589       -2.34871
H          5.19036        1.46075       -2.12969
H          6.00177       -0.74094       -2.97273
H          2.05258       -0.53620        0.76283
C         -0.93874        0.02722        2.05523
H         -1.00067       -0.97439        2.51357
H         -1.68988        0.69198        2.51052
45
TS0-3c-4-PhH	Energy: -2087612.2293809
Ni         0.81144       -0.11025       -0.67319
Al         1.88985       -0.49194        1.27544
C          2.74436        0.81494        2.44297
Cl         2.30698       -2.57466        1.63690
H          2.51743        0.62298        3.50586
H          3.84070        0.78128        2.32766
H          2.41813        1.84193        2.20518
P         -1.32651        0.02779       -0.36822
C         -2.68216       -1.19686       -0.35290
C         -3.05236       -1.81186       -1.55908
C         -3.36328       -1.53331        0.83028
C         -4.09181       -2.74713       -1.58404
H         -2.51844       -1.56097       -2.47963
C         -4.39884       -2.46925        0.80342
H         -3.07974       -1.06179        1.77479
C         -4.76465       -3.07629       -0.40405
H         -4.37175       -3.22376       -2.52679
H         -4.92174       -2.72837        1.72755
H         -5.57362       -3.81104       -0.42249
C         -2.09381        1.66011       -0.05720
C         -1.22455        2.75486        0.10301
C         -3.47978        1.87232       -0.01129
C         -1.73252        4.03381        0.33027
H         -0.14314        2.59597        0.04381
C         -3.98519        3.15877        0.20702
H         -4.16889        1.03507       -0.14160
C         -3.11661        4.23929        0.38212
H         -1.04689        4.87502        0.46005
H         -5.06659        3.31427        0.24250
H         -3.51574        5.24189        0.55469
C          2.69581        0.08630       -0.97041
C          3.25278        1.39701       -0.88696
C          3.61656       -0.98347       -1.15268
C          4.62728        1.61067       -0.91842
H          2.57987        2.25208       -0.78367
C          4.99453       -0.76254       -1.18106
H          3.23322       -2.00165       -1.23960
C          5.51018        0.53145       -1.06049
H          5.01700        2.62857       -0.83169
H          5.67075       -1.61371       -1.29641
H          6.58947        0.70060       -1.08255
H          1.58289        0.04016       -1.92280
C         -0.24933       -0.29597        1.11273
H         -0.49845       -1.28039        1.53911
H         -0.39361        0.48938        1.87105
79
TS0-3c-3-PhH	Energy: -2737740.9715365
Ni        -0.97877        0.00941       -0.03609
Al        -2.77624       -1.58372        1.40074
C         -4.65081       -2.16245        1.39409
Cl        -2.24308       -0.36545        3.14786
H         -5.31269       -1.46375        1.92990
H         -5.04742       -2.27495        0.37031
H         -4.72778       -3.14877        1.88697
P         -0.13104       -2.00872        0.22906
C          1.29742       -2.08599        1.39388
C          2.43895       -2.87089        1.16874
C          1.26728       -1.22711        2.50659
C          3.53356       -2.78856        2.03590
H          2.49028       -3.53088        0.30074
C          2.36067       -1.14734        3.37095
H          0.39070       -0.60385        2.68696
C          3.50110       -1.92293        3.13389
H          4.42092       -3.39815        1.84472
H          2.32407       -0.46046        4.22014
H          4.36349       -1.85114        3.80177
C          0.47603       -2.88286       -1.27260
C          0.99726       -2.12746       -2.33480
C          0.44132       -4.28278       -1.38291
C          1.49150       -2.75856       -3.47919
H          1.02299       -1.04005       -2.26028
C          0.93229       -4.91381       -2.52937
H          0.03043       -4.88304       -0.56686
C          1.46079       -4.15296       -3.57851
H          1.90211       -2.15479       -4.29233
H          0.90245       -6.00408       -2.60438
H          1.84404       -4.64835       -4.47447
C         -2.96922        0.19037       -0.33433
C         -3.32121       -0.40194       -1.59155
C         -4.03117        0.84217        0.36270
C         -4.62740       -0.38745       -2.06782
H         -2.54943       -0.90737       -2.17895
C         -5.33890        0.84902       -0.11899
H         -3.80449        1.33369        1.31191
C         -5.64928        0.23495       -1.33536
H         -4.85858       -0.87552       -3.01885
H         -6.12247        1.34272        0.46180
H         -6.67522        0.23678       -1.71110
H         -2.00472        1.06393       -0.28163
C         -1.45964       -3.02853        0.97310
H         -1.11573       -3.70630        1.76985
H         -1.92014       -3.63400        0.17251
P          0.62515        1.51167       -0.25024
C          0.14221        2.99538       -1.24048
C          0.77470        4.24221       -1.11214
C         -0.88759        2.84527       -2.18338
C          0.38260        5.31716       -1.91392
H          1.57158        4.37844       -0.37780
C         -1.27150        3.91793       -2.99334
H         -1.39573        1.88193       -2.27462
C         -0.63813        5.15673       -2.85789
H          0.87535        6.28628       -1.80001
H         -2.07423        3.78616       -3.72324
H         -0.94313        5.99987       -3.48312
C          1.17685        2.19673        1.36783
C          2.46804        2.69564        1.60760
C          0.24102        2.18625        2.41517
C          2.81355        3.17364        2.87479
H          3.21319        2.69638        0.80911
C          0.58803        2.66578        3.68005
H         -0.75533        1.77056        2.25090
C          1.87590        3.15852        3.91323
H          3.82254        3.55469        3.05288
H         -0.14898        2.63502        4.48624
H          2.15194        3.52578        4.90515
C          2.19000        0.99348       -1.08140
C          2.42394        1.27378       -2.43869
C          3.08980        0.15573       -0.39721
C          3.52475        0.71727       -3.09819
H          1.74092        1.92356       -2.98973
C          4.18927       -0.39415       -1.05786
H          2.93080       -0.07497        0.65643
C          4.40783       -0.12155       -2.41234
H          3.69138        0.94340       -4.15471
H          4.86914       -1.04930       -0.50798
H          5.26404       -0.56042       -2.93070
79
TS0-3c-2-PhH	Energy: -2737742.7362249
Ni         0.34231       -0.92222       -0.41631
Al         3.69833       -0.61008        1.06821
C          2.74182       -1.07546        2.71856
Cl         5.83783       -0.83602        1.17479
H          2.74744       -0.23240        3.43091
H          1.68624       -1.32965        2.52713
H          3.21362       -1.93777        3.21984
P          1.33789        1.04571       -0.20538
C          0.95912        2.04168        1.29571
C          1.26838        3.40761        1.40181
C          0.37132        1.38948        2.38895
C          0.98550        4.10506        2.57891
H          1.72062        3.93131        0.55561
C          0.09914        2.08227        3.57184
H          0.11474        0.33276        2.30283
C          0.40177        3.44374        3.66652
H          1.22341        5.16969        2.64975
H         -0.35742        1.55604        4.41402
H          0.18472        3.99164        4.58723
C          0.96561        2.17112       -1.61650
C         -0.17299        2.99571       -1.59702
C          1.74081        2.11808       -2.78830
C         -0.51463        3.76117       -2.71376
H         -0.79892        3.04362       -0.70526
C          1.39304        2.88103       -3.90687
H          2.62401        1.47810       -2.83327
C          0.26588        3.70747       -3.87304
H         -1.40278        4.39648       -2.67421
H          2.00976        2.83041       -4.80814
H         -0.00352        4.30629       -4.74692
C          1.86560       -1.87339       -1.04924
C          2.20471       -1.68149       -2.42005
C          2.86016       -2.52585       -0.25219
C          3.44033       -2.05915       -2.93425
H          1.47646       -1.20674       -3.08413
C          4.09314       -2.95314       -0.80011
H          2.58574       -2.87817        0.74611
C          4.40353       -2.69468       -2.12931
H          3.66435       -1.86073       -3.98704
H          4.81284       -3.46648       -0.15850
H          5.36849       -2.99260       -2.54412
H          0.45154       -2.41104       -0.77879
C          3.15595        0.87259       -0.13354
H          3.64003        1.83118        0.11496
H          3.51338        0.55569       -1.12734
P         -1.81862       -0.76631        0.03101
C         -2.88760       -1.83021       -1.04249
C         -4.26713       -1.98065       -0.82279
C         -2.29321       -2.48764       -2.12866
C         -5.03365       -2.77908       -1.67325
H         -4.74834       -1.47246        0.01543
C         -3.06275       -3.28078       -2.98636
H         -1.21769       -2.37629       -2.28583
C         -4.43282       -3.42969       -2.75829
H         -6.10510       -2.89486       -1.49023
H         -2.58688       -3.78610       -3.83065
H         -5.03539       -4.05347       -3.42369
C         -2.22051       -1.31719        1.74845
C         -3.38171       -0.95271        2.45039
C         -1.28547       -2.15985        2.37409
C         -3.59949       -1.42234        3.74859
H         -4.11385       -0.28407        1.99281
C         -1.50420       -2.63018        3.67125
H         -0.37892       -2.44168        1.83167
C         -2.66211       -2.26052        4.36204
H         -4.50545       -1.12881        4.28528
H         -0.76332       -3.27957        4.14406
H         -2.83335       -2.62189        5.37928
C         -2.65933        0.87311       -0.13113
C         -3.20272        1.25750       -1.36915
C         -2.64033        1.81233        0.91524
C         -3.72001        2.54236       -1.55262
H         -3.22044        0.54999       -2.20099
C         -3.15657        3.09736        0.73002
H         -2.21360        1.54910        1.88253
C         -3.69924        3.46760       -0.50487
H         -4.13570        2.82207       -2.52390
H         -3.12600        3.81212        1.55617
H         -4.10177        4.47330       -0.65000
79
TS0-3c-1-PhH	Energy: -2737747.2385301
Ni         0.22647       -0.75735       -0.56992
Al         3.46113       -1.35899        1.05280
C          2.17852       -2.15589        2.30093
Cl         5.50690       -1.96831        1.32994
H          2.16762       -1.62217        3.26653
H          1.16063       -2.09629        1.88339
H          2.40823       -3.21509        2.50559
P          1.50143        0.89632        0.07127
C          1.12031        1.64664        1.71347
C          1.48431        2.95628        2.06374
C          0.42769        0.85891        2.64617
C          1.16042        3.46454        3.32520
H          2.01084        3.58655        1.34230
C          0.11405        1.36128        3.91176
H          0.10907       -0.14487        2.36121
C          0.47734        2.66842        4.25216
H          1.44145        4.48838        3.58615
H         -0.42844        0.73369        4.62355
H          0.22563        3.06933        5.23754
C          1.47021        2.34244       -1.07591
C          0.23989        2.98509       -1.30667
C          2.60395        2.78656       -1.77457
C          0.14860        4.05073       -2.20214
H         -0.65262        2.64943       -0.78065
C          2.50954        3.85039       -2.67962
H          3.57114        2.30708       -1.61474
C          1.28437        4.48624       -2.89530
H         -0.81792        4.53590       -2.36024
H          3.40229        4.18390       -3.21554
H          1.21336        5.31729       -3.60194
C          1.61690       -1.79662       -1.51714
C          1.95660       -1.16169       -2.74677
C          2.60999       -2.65986       -0.94652
C          3.23194       -1.26309       -3.28429
H          1.20612       -0.54976       -3.25414
C          3.87886       -2.80652       -1.54664
H          2.31798       -3.34076       -0.14215
C          4.21246       -2.07952       -2.68578
H          3.47339       -0.70941       -4.19622
H          4.60860       -3.48234       -1.09615
H          5.20694       -2.16774       -3.12740
H          0.47664       -2.14668       -1.36190
C          3.26216        0.42257        0.22775
H          3.85861        1.20590        0.72323
H          3.66161        0.28107       -0.79173
P         -1.90986       -0.60020       -0.16222
C         -3.01726       -1.43707       -1.38969
C         -4.38364       -1.66545       -1.15914
C         -2.45439       -1.83787       -2.60959
C         -5.16897       -2.28370       -2.13449
H         -4.83629       -1.36337       -0.21184
C         -3.24169       -2.44808       -3.59125
H         -1.38659       -1.67052       -2.77473
C         -4.60017       -2.67373       -3.35330
H         -6.23021       -2.46381       -1.94365
H         -2.79053       -2.75305       -4.53898
H         -5.21739       -3.15731       -4.11496
C         -2.43364       -1.34960        1.44419
C         -3.50938       -0.89806        2.22619
C         -1.68277       -2.44869        1.89444
C         -3.81957       -1.53061        3.43411
H         -4.10323       -0.04155        1.90038
C         -1.99498       -3.08345        3.09840
H         -0.84318       -2.80197        1.29029
C         -3.06328       -2.62188        3.87410
H         -4.65671       -1.16663        4.03562
H         -1.39470       -3.93223        3.43528
H         -3.30508       -3.11034        4.82154
C         -2.63378        1.10130       -0.11905
C         -3.23114        1.65642       -1.26354
C         -2.42793        1.92806        1.00126
C         -3.60776        3.00311       -1.28775
H         -3.39638        1.03793       -2.14823
C         -2.81101        3.27036        0.97756
H         -1.94731        1.53047        1.89522
C         -3.39854        3.81536       -0.16937
H         -4.06637        3.41830       -2.18903
H         -2.63350        3.89436        1.85694
H         -3.68975        4.86850       -0.19149
78
TS0-3a-PhMe-P	Energy: -2784230.6411756
P         -1.48054        0.13936        0.99346
C         -2.90730        1.00257        1.75526
C         -3.56496        1.84368        0.82980
C         -4.72986        2.51589        1.21779
H         -5.25793        3.16151        0.51192
C         -5.21920        2.35725        2.51860
H         -6.12757        2.88451        2.82168
C         -4.55913        1.52771        3.43412
H         -4.95171        1.41231        4.44760
C         -3.40265        0.83895        3.04807
H         -2.89369        0.17568        3.75327
C         -2.90083        1.89101       -0.49013
C         -1.73587        1.09479       -0.55659
C         -1.01820        0.98822       -1.74697
H         -0.14283        0.34028       -1.81038
C         -1.42816        1.71495       -2.86927
H         -0.85627        1.64863       -3.79771
C         -2.57467        2.51644       -2.80434
H         -2.89981        3.07263       -3.68753
C         -3.31798        2.60054       -1.62290
H         -4.22384        3.21063       -1.59124
Ni        -1.70473       -1.93284        0.64524
O         -0.16643        0.78151        1.72596
Al         1.36797        0.09853        2.22904
C          2.41150        1.20081        3.45455
Cl         1.34901       -2.04131        2.55872
H          1.92031        1.26517        4.44112
H          3.42517        0.79699        3.61392
H          2.51970        2.23211        3.07542
C         -2.15094       -3.74776        0.16154
H         -1.91102       -4.24404       -0.78739
H         -2.94394       -4.30256        0.68061
H         -1.21735       -3.77725        0.80556
C         -3.12384       -2.19820       -0.52511
C         -2.94057       -1.94831       -1.90427
C         -4.41173       -1.98049        0.01651
C         -3.97276       -1.42558       -2.68402
H         -1.96171       -2.12916       -2.35634
C         -5.44156       -1.45777       -0.76761
H         -4.59043       -2.19093        1.07393
C         -5.22965       -1.17114       -2.12168
H         -3.79104       -1.20590       -3.74008
H         -6.41829       -1.26568       -0.31378
H         -6.03640       -0.75974       -2.73353
P          2.65066        0.17514        0.08070
C          2.50189       -1.28366       -1.01883
C          1.29249       -1.99544       -1.04016
C          3.56095       -1.69579       -1.84668
C          1.13371       -3.08666       -1.89645
H          0.46226       -1.72149       -0.37941
C          3.39766       -2.78959       -2.70057
H          4.51794       -1.16910       -1.81677
C          2.18286       -3.48367       -2.73034
H          0.18657       -3.63080       -1.89321
H          4.22519       -3.10410       -3.34146
H          2.05902       -4.34115       -3.39658
C          2.24797        1.63240       -0.95378
C          1.54356        2.70034       -0.37299
C          2.58970        1.68766       -2.31622
C          1.19754        3.81261       -1.14415
H          1.22178        2.65093        0.66865
C          2.23835        2.80079       -3.08203
H          3.11530        0.85312       -2.78521
C          1.54199        3.86430       -2.49656
H          0.63257        4.62873       -0.68844
H          2.50108        2.83391       -4.14234
H          1.25518        4.72816       -3.10125
C          4.43684        0.27490        0.47495
C          4.96019       -0.72334        1.31814
C          5.26959        1.30527        0.01657
C          6.30672       -0.69366        1.68222
H          4.31035       -1.52030        1.69236
C          6.61797        1.33094        0.38960
H          4.86882        2.08938       -0.62930
C          7.13774        0.33350        1.21858
H          6.70762       -1.47180        2.33632
H          7.26285        2.13664        0.02991
H          8.19107        0.35739        1.50900
45
TS0-3a-PhMe-L	Energy: -2087608.2552128
Ni         0.85896       -0.68534       -1.31195
Al         0.61119       -0.29597        0.95632
C          1.24447        1.25283        1.94914
Cl         0.18562       -2.09611        2.05928
H          0.58698        1.46462        2.80875
H          2.26154        1.07465        2.33646
H          1.27016        2.15131        1.31260
P         -1.07743        0.17265       -0.88897
C         -2.54969       -0.78149       -0.38052
C         -3.82935       -0.20570       -0.27132
C         -2.41959       -2.17423       -0.22094
C         -4.94149       -1.00222        0.01510
H         -3.96406        0.86766       -0.42040
C         -3.53404       -2.96449        0.06088
H         -1.43395       -2.63734       -0.30605
C         -4.80031       -2.38265        0.18598
H         -5.92757       -0.53745        0.09934
H         -3.40932       -4.04255        0.19157
H         -5.67183       -3.00203        0.41203
C         -1.26962        1.91803       -0.36288
C         -0.58647        2.89510       -1.11034
C         -1.96258        2.31896        0.79609
C         -0.58725        4.23315       -0.70709
H         -0.04739        2.59875       -2.01442
C         -1.97680        3.65898        1.18572
H         -2.47688        1.57506        1.40878
C         -1.28638        4.62118        0.43948
H         -0.04677        4.97725       -1.29810
H         -2.51702        3.95160        2.08991
H         -1.29295        5.66822        0.75239
C          2.22126       -1.61637       -2.33654
H          1.23978       -1.84994       -2.83538
H          2.69542       -2.57007       -2.07996
H          2.85187       -1.06076       -3.04226
C          2.62336       -0.69732       -0.67035
C          3.25985        0.56373       -0.84959
C          3.15273       -1.55350        0.33215
C          4.30715        0.96719       -0.02616
H          2.91211        1.23143       -1.64163
C          4.20552       -1.14083        1.15287
H          2.71251       -2.54196        0.47617
C          4.78428        0.12038        0.98363
H          4.75893        1.95192       -0.17214
H          4.57039       -1.81344        1.93317
H          5.60747        0.43995        1.62683
78
TS0-3a-PhMe-1a	Energy: -2784222.7911200
P         -1.80630       -0.94626        0.66129
C         -1.56050        0.31316       -0.61567
C         -2.74750        1.13728       -0.62863
C         -3.01054        1.93465       -1.72916
H         -3.89051        2.58089       -1.74310
C         -2.14507        1.90594       -2.84769
H         -2.34890        2.56032       -3.69748
C         -1.06265        1.04192       -2.88660
H         -0.43482        0.99352       -3.77935
C         -0.75865        0.18258       -1.79463
H         -0.14636       -0.69830       -1.98794
C         -3.56084        1.01090        0.59393
C         -3.17153       -0.06225        1.43066
C         -3.80316       -0.32273        2.64544
H         -3.47270       -1.15046        3.27773
C         -4.85829        0.50555        3.04309
H         -5.36326        0.32836        3.99521
C         -5.26206        1.56792        2.22162
H         -6.08506        2.21194        2.54184
C         -4.62365        1.82678        1.00455
H         -4.94180        2.66949        0.38709
C         -2.34508       -2.47813       -0.14959
C         -3.17005       -2.42528       -1.28598
H         -3.50147       -1.46198       -1.68173
C         -3.54850       -3.60872       -1.92110
H         -4.18595       -3.56856       -2.80753
C         -3.10254       -4.84244       -1.43142
H         -3.39501       -5.76656       -1.93636
C         -2.27972       -4.89455       -0.30222
H         -1.92651       -5.85614        0.07769
C         -1.90014       -3.71461        0.34389
H         -1.24625       -3.74940        1.21673
Ni         0.25967        1.27441       -0.26653
O         -0.68722       -1.33564        1.65660
Al         1.11894       -1.57773        1.95400
C          1.51108       -3.49780        2.05047
Cl         1.59599       -0.43747        3.71651
H          2.57487       -3.65944        2.29675
H          0.92160       -3.98223        2.84981
H          1.31163       -4.03736        1.10970
P          1.94715       -0.32706        0.06482
C          3.60832        0.27042        0.58134
C          3.80183        1.63705        0.83548
C          4.67949       -0.61643        0.79828
C          5.03524        2.10975        1.29490
H          2.97566        2.33141        0.67784
C          5.91407       -0.14240        1.24465
H          4.54334       -1.68551        0.61469
C          6.09551        1.22287        1.49700
H          5.16595        3.17713        1.49138
H          6.73704       -0.84363        1.40695
H          7.06096        1.59149        1.85317
C          2.27469       -1.52840       -1.29032
C          1.37439       -2.58928       -1.51635
C          3.33936       -1.36248       -2.19667
C          1.52850       -3.44946       -2.60714
H          0.53888       -2.75942       -0.83359
C          3.49981       -2.22994       -3.27963
H          4.05173       -0.54714       -2.04981
C          2.59492       -3.27620       -3.49352
H          0.81276       -4.26271       -2.75453
H          4.33805       -2.08378       -3.96648
H          2.72265       -3.95144       -4.34328
C          0.33090        2.35193        1.47821
H          0.73579        1.47487        2.00672
H         -0.66019        2.57945        1.89147
H          1.00650        3.18994        1.68639
C         -0.03933        3.11663       -0.40221
C          1.04130        3.54723       -1.20521
C         -1.18128        3.93268       -0.33672
C          0.91973        4.67992       -2.01655
H          1.98422        2.99082       -1.21584
C         -1.28580        5.08351       -1.12182
H         -2.00439        3.65661        0.32560
C         -0.24488        5.45491       -1.98050
H          1.75374        4.97203       -2.66132
H         -2.19187        5.69423       -1.06397
H         -0.32842        6.35573       -2.59375
78
TS0-3a-8-PhMe-P	Energy: -2784196.2902969
P         -2.08078       -0.38050       -0.59228
C         -3.45037       -1.46467       -1.13847
C         -3.85169       -2.35980       -0.11683
C         -4.91081       -3.24397       -0.35321
H         -5.23943       -3.93503        0.42704
C         -5.55015       -3.24223       -1.59750
H         -6.37518       -3.93496       -1.78196
C         -5.14462       -2.35843       -2.60758
H         -5.65018       -2.36888       -3.57644
C         -4.09596       -1.46125       -2.37608
H         -3.78259       -0.76628       -3.16046
C         -3.06111       -2.21827        1.12288
C         -2.08131       -1.20076        1.04310
C         -1.28159       -0.88605        2.14275
H         -0.54479       -0.08219        2.07787
C         -1.42656       -1.61673        3.32646
H         -0.79274       -1.39035        4.18650
C         -2.37971       -2.64074        3.40591
H         -2.48769       -3.20910        4.33341
C         -3.20266       -2.93982        2.31450
H         -3.95514       -3.72772        2.39897
Ni        -2.09074        1.81765       -0.43938
O         -0.82190       -0.95033       -1.44158
Al         0.70467       -0.45993       -2.15621
C          1.43388       -1.72788       -3.44764
Cl         0.81890        1.64400       -2.62879
H          2.44898       -1.44633       -3.77357
H          1.49186       -2.74576       -3.02380
H          0.79857       -1.78368       -4.34874
C         -3.42862        3.43687       -1.04545
H         -3.48333        4.52417       -1.12936
H         -4.29981        3.06426       -0.48231
H         -3.39744        3.00171       -2.06087
C         -1.74621        3.64972        0.04155
C         -0.76805        4.42264       -0.66364
C         -2.11389        4.11726        1.34379
C         -0.18773        5.54784       -0.09229
H         -0.45536        4.10121       -1.66010
C         -1.52240        5.24476        1.90583
H         -2.87620        3.57373        1.91066
C         -0.55140        5.97617        1.19897
H          0.57645        6.09774       -0.65055
H         -1.81373        5.55876        2.91325
H         -0.09333        6.86449        1.64020
P          2.22711       -0.62409       -0.18841
C          2.43876        0.88222        0.82578
C          1.35003        1.75676        0.96225
C          3.65196        1.17307        1.47519
C          1.45973        2.89889        1.75897
H          0.40642        1.57326        0.44075
C          3.75843        2.31785        2.26847
H          4.51475        0.51396        1.35138
C          2.66288        3.17754        2.41319
H          0.60762        3.57414        1.84441
H          4.70344        2.54253        2.76981
H          2.75061        4.07779        3.02681
C          1.77179       -1.97007        0.96896
C          0.87330       -2.96353        0.54417
C          2.28936       -2.01784        2.27481
C          0.50813       -3.99539        1.41188
H          0.42341       -2.91576       -0.44881
C          1.92171       -3.05279        3.13681
H          2.96985       -1.23821        2.62394
C          1.03097       -4.04213        2.70621
H         -0.20831       -4.74982        1.07984
H          2.32452       -3.08080        4.15237
H          0.73207       -4.84241        3.38766
C          3.90493       -1.01148       -0.81450
C          4.45726       -0.12019       -1.75344
C          4.62014       -2.15729       -0.43961
C          5.71751       -0.37063       -2.29682
H          3.89764        0.76874       -2.06018
C          5.88189       -2.40435       -0.99183
H          4.19517       -2.85856        0.28164
C          6.43196       -1.51348       -1.91697
H          6.14146        0.32602       -3.02413
H          6.43530       -3.29910       -0.69589
H          7.41727       -1.71008       -2.34696
64
TS0-3a-7-PhMe-P	Energy: -2329828.6430076
P         -0.48146        0.43686        0.51995
C         -1.88704        0.18626        1.67552
C         -3.13090        0.21630        1.00707
C         -4.30515       -0.00390        1.73536
H         -5.27675        0.00461        1.23574
C         -4.23065       -0.24394        3.11241
H         -5.14883       -0.41680        3.67977
C         -2.99404       -0.27170        3.76849
H         -2.95014       -0.46416        4.84332
C         -1.81307       -0.06280        3.04402
H         -0.84210       -0.10252        3.54592
C         -3.00718        0.46476       -0.44466
C         -1.66812        0.60436       -0.87539
C         -1.37075        0.81759       -2.21892
H         -0.33521        0.91605       -2.54896
C         -2.41597        0.91282       -3.14663
H         -2.19182        1.08408       -4.20215
C         -3.74281        0.77834       -2.72553
H         -4.55331        0.84553       -3.45584
C         -4.04434        0.55164       -1.37781
H         -5.08446        0.43824       -1.06311
Ni         1.05851       -1.13915        0.62277
O         -0.06224        2.00143        0.84611
Al         0.73629        3.39772        0.28375
C          1.40844        4.72768        1.51850
Cl         0.86851        3.66630       -1.81264
H          2.36647        5.14739        1.17055
H          0.69884        5.56810        1.60969
H          1.55347        4.29966        2.52327
C          1.28699       -3.21005        0.63045
H          2.23474       -3.29951        0.08160
H          0.69027       -4.09390        0.39351
H          1.44897       -3.23473        1.72111
C         -0.11739       -2.28804       -0.37042
C          0.13941       -2.31582       -1.76241
C         -1.43173       -2.61674        0.05009
C         -0.88012       -2.57282       -2.68127
H          1.15246       -2.12296       -2.11936
C         -2.44237       -2.87460       -0.87324
H         -1.65667       -2.64637        1.11879
C         -2.18240       -2.84616       -2.24974
H         -0.65228       -2.55768       -3.75153
H         -3.45275       -3.08846       -0.51215
H         -2.98018       -3.03713       -2.97096
C          2.46235        0.26606        1.31605
C          2.86143       -0.99417        1.74933
C          4.09564       -1.79940        1.40940
C          4.93270       -1.39330        0.18239
C          4.22026       -1.50291       -1.14178
C          3.39728       -0.61091       -1.70994
C          2.92151        0.73329       -1.22826
C          3.12602        1.12637        0.24348
H          1.89572        0.85653        2.04306
H          2.46048       -1.27919        2.73268
H          4.75849       -1.74813        2.29399
H          3.82281       -2.86623        1.32704
H          5.32926       -0.37877        0.32870
H          5.81605       -2.05186        0.15660
H          4.38141       -2.43875       -1.69000
H          2.98629       -0.87954       -2.69032
H          1.84182        0.78350       -1.44651
H          3.36819        1.51841       -1.86710
H          4.19800        1.24831        0.46145
H          2.73786        2.16132        0.35231
78
TS0-3a-6-PhMe-P	Energy: -2784217.0256194
P          2.62906       -0.12146       -1.34896
C          3.24518        0.21652        0.35596
C          3.95397       -0.87782        0.90725
C          4.54152       -0.75556        2.17222
H          5.09573       -1.59028        2.60837
C          4.41295        0.44376        2.88125
H          4.87037        0.53820        3.86961
C          3.70866        1.52285        2.33270
H          3.62014        2.46040        2.88778
C          3.12595        1.41453        1.06369
H          2.58376        2.25661        0.63289
C          3.95627       -2.06446        0.03008
C          3.24966       -1.85695       -1.17827
C          3.10239       -2.89343       -2.10239
H          2.54330       -2.73541       -3.02857
C          3.64825       -4.15185       -1.81809
H          3.51805       -4.97477       -2.52508
C          4.36311       -4.35492       -0.63122
H          4.79533       -5.33643       -0.42002
C          4.52554       -3.31553        0.29181
H          5.07927       -3.49036        1.21747
Ni         0.28547        1.37201       -1.59894
O          0.96071       -0.36450       -1.07687
Al        -0.00217       -1.78460       -0.55271
C          0.66170       -2.88000        0.91926
Cl        -0.79684       -2.79674       -2.28660
H          1.53180       -3.47221        0.59202
H          0.98459       -2.26419        1.77587
H         -0.10304       -3.59159        1.27226
C         -0.54124        2.83566       -2.60323
H         -0.02332        3.47313       -3.32956
H         -1.47974        3.30902       -2.29007
H         -0.80749        1.87971       -3.12787
C          0.53671        3.11721       -1.10376
C          1.80278        3.69933       -1.38836
C         -0.13263        3.58033        0.05788
C          2.38784        4.62556       -0.52609
H          2.33257        3.39392       -2.29396
C          0.46350        4.49467        0.92711
H         -1.12744        3.19165        0.28262
C          1.73038        5.02320        0.64738
H          3.37470        5.03352       -0.76377
H         -0.06849        4.79774        1.83394
H          2.19203        5.74718        1.32351
P         -1.97044       -0.57000        0.33245
C         -2.82492        0.59334       -0.79038
C         -2.92815        0.25814       -2.15279
C         -3.43286        1.76576       -0.31400
C         -3.63085        1.09272       -3.02289
H         -2.45326       -0.64932       -2.53284
C         -4.12615        2.60087       -1.19462
H         -3.35793        2.03405        0.74158
C         -4.22911        2.26492       -2.54762
H         -3.70103        0.83059       -4.08118
H         -4.58515        3.51889       -0.81974
H         -4.76923        2.92111       -3.23449
C         -3.25607       -1.77864        0.84973
C         -2.93919       -2.68806        1.87542
C         -4.50290       -1.86583        0.21313
C         -3.86061       -3.66244        2.26086
H         -1.97293       -2.62824        2.38171
C         -5.42087       -2.84750        0.60080
H         -4.76267       -1.16901       -0.58581
C         -5.10343       -3.74573        1.62256
H         -3.60566       -4.36157        3.06113
H         -6.38999       -2.90696        0.09922
H         -5.82288       -4.51172        1.92250
C         -1.55077        0.34851        1.85763
C         -0.26783        0.90700        1.97199
C         -2.47823        0.51314        2.90248
C          0.08350        1.61966        3.12080
H          0.45008        0.81053        1.15657
C         -2.12199        1.23151        4.04532
H         -3.47512        0.07335        2.82602
C         -0.83974        1.78312        4.15598
H          1.08412        2.04767        3.19312
H         -2.84652        1.35818        4.85368
H         -0.56149        2.34101        5.05379
16
TS0-3a-6-PhMe-L	Energy: -1116753.3459405
Ni        -1.64561       -0.00009       -0.53286
C         -1.47931        0.00025        1.36290
H         -2.57838        0.00009        1.04093
H         -1.33040        0.90063        1.97372
H         -1.33022       -0.89986        1.97408
C         -0.00889        0.00004        0.25038
C          0.72286       -1.21198        0.15946
C          0.72288        1.21202        0.15925
C          2.10171       -1.20925       -0.05346
H          0.19387       -2.16254        0.26609
C          2.10174        1.20923       -0.05367
H          0.19392        2.16261        0.26569
C          2.80040       -0.00003       -0.16125
H          2.63887       -2.15902       -0.13184
H          2.63891        2.15897       -0.13222
H          3.88204       -0.00006       -0.31809
64
TS0-3a-5-PhMe-P	Energy: -2329832.8040291
P         -0.98750       -0.75056       -0.23847
C         -2.09589       -2.08054       -0.84435
C         -3.39963       -1.95825       -0.31104
C         -4.38859       -2.87007       -0.69764
H         -5.40296       -2.78816       -0.29980
C         -4.07213       -3.89521       -1.59614
H         -4.84473       -4.60877       -1.89417
C         -2.77833       -4.01417       -2.11830
H         -2.54431       -4.81909       -2.81958
C         -1.78701       -3.09703       -1.74663
H         -0.77802       -3.17805       -2.16148
C         -3.54149       -0.82368        0.62765
C         -2.34235       -0.09868        0.80895
C         -2.29460        1.01866        1.64092
H         -1.37046        1.59068        1.74430
C         -3.45331        1.40740        2.32378
H         -3.42847        2.28285        2.97691
C         -4.64494        0.69199        2.15418
H         -5.54767        1.00817        2.68351
C         -4.69736       -0.41957        1.30499
H         -5.63684       -0.96196        1.17326
Ni        -0.13379        0.71098       -1.53999
O          0.01467       -1.54771        0.79019
Al         1.37523       -1.15122        1.78627
C          1.93488       -2.49148        3.07951
Cl         1.54741        0.91530        2.32737
H          2.81891       -2.19198        3.66500
H          1.10536       -2.63410        3.79474
H          2.13659       -3.47184        2.61753
C          0.54058        2.07183       -2.71978
H          1.40533        2.71272       -2.50441
H         -0.06941        2.51544       -3.51753
H          0.93263        1.06912       -3.08711
C         -0.58387        2.47317       -1.13389
C          0.08516        3.19032       -0.11939
C         -1.92355        2.82267       -1.41541
C         -0.58208        4.15961        0.63399
H          1.12667        2.95697        0.10926
C         -2.58727        3.79073       -0.66093
H         -2.45521        2.30839       -2.22000
C         -1.92269        4.46397        0.37167
H         -0.04768        4.67855        1.43497
H         -3.63483        4.01869       -0.87750
H         -2.44256        5.22421        0.96012
C          2.81899       -0.74057       -0.40281
C          3.40655       -1.79272        0.21521
C          4.72380       -1.87852        0.94474
C          5.70378       -0.69974        0.79497
C          6.19391       -0.49086       -0.62253
C          5.59852        0.14581       -1.64282
C          4.27769        0.86764       -1.71249
C          3.29468        0.68317       -0.54428
H          1.89662       -0.95290       -0.95832
H          2.89160       -2.75736        0.11137
H          4.52302       -2.05843        2.01575
H          5.21613       -2.80311        0.59326
H          5.25494        0.21187        1.21129
H          6.57339       -0.91649        1.43533
H          7.16302       -0.95433       -0.84369
H          6.15063        0.16097       -2.59105
H          3.77365        0.57122       -2.65100
H          4.47255        1.95041       -1.83279
H          3.71563        1.06518        0.39112
H          2.40331        1.29415       -0.74381
65
TS0-3a-5-PhMe-L	Energy: -2283327.4663571
Ni        -0.30610       -0.63894        0.91495
Al         1.51634        0.08307        2.29946
C          3.02679       -1.04459        2.80382
Cl         0.57348        1.28042        3.82959
H          3.82477       -0.42904        3.25407
H          2.74003       -1.80450        3.55071
H          3.44772       -1.56190        1.92676
P          1.16503        0.83993        0.11873
C          0.73492        2.56924       -0.27550
C          0.82785        3.06186       -1.59068
C          0.18820        3.39830        0.72221
C          0.38082        4.34880       -1.89861
H          1.24242        2.43226       -2.38130
C         -0.26814        4.67979        0.40459
H          0.11808        3.04215        1.75262
C         -0.17557        5.16169       -0.90535
H          0.46059        4.71492       -2.92574
H         -0.69284        5.30831        1.19170
H         -0.53019        6.16605       -1.14982
C          2.43367        0.26049       -1.06299
C          2.33322       -1.02731       -1.61657
C          3.54629        1.06010       -1.38819
C          3.33001       -1.50780       -2.47142
H          1.47513       -1.65549       -1.37809
C          4.52811        0.58264       -2.25766
H          3.64080        2.06056       -0.95844
C          4.42616       -0.70537       -2.79824
H          3.23791       -2.51432       -2.88725
H          5.38458        1.21512       -2.50597
H          5.20116       -1.07968       -3.47208
C         -1.21853       -1.84430        2.16735
H         -1.48626       -0.85294        2.60478
H         -0.68736       -2.41981        2.93465
H         -2.14403       -2.35966        1.88078
C         -0.13418       -2.46039        0.57496
C         -0.87303       -2.73107       -0.59723
C          0.92915       -3.31661        0.91470
C         -0.48617       -3.76283       -1.45602
H         -1.73664       -2.11510       -0.85812
C          1.30407       -4.35309        0.05561
H          1.48548       -3.15469        1.83871
C          0.60848       -4.57608       -1.13877
H         -1.05152       -3.93463       -2.37647
H          2.15242       -4.98948        0.32202
H          0.90658       -5.38724       -1.80751
C         -3.94978       -1.41228       -1.82327
C         -3.43764       -0.37370       -2.50173
C         -3.45542        1.10177       -2.16511
C         -2.40884        1.52329       -1.11948
C         -2.57588        1.03847        0.29452
C         -3.57171        0.35452        0.88332
C         -4.86063       -0.17431        0.29386
C         -4.70845       -1.47007       -0.52403
H         -3.79858       -2.40237       -2.27254
H         -2.89955       -0.62550       -3.42382
H         -3.24002        1.66413       -3.08741
H         -4.45495        1.43121       -1.84829
H         -1.41085        1.20008       -1.46090
H         -2.34293        2.62667       -1.09098
H         -1.76116        1.36583        0.95619
H         -3.43232        0.13046        1.94688
H         -5.36481        0.58826       -0.31599
H         -5.55014       -0.38887        1.12561
H         -4.22569       -2.23794        0.11041
H         -5.71657       -1.87566       -0.73516
44
TS0-3a-4-PhMe-P	Energy: -2134106.1322804
P         -0.73992       -0.53528        0.18388
C         -2.49685       -0.82634       -0.21029
C         -3.26667        0.34188       -0.00496
C         -4.63717        0.31709       -0.28487
H         -5.24944        1.20969       -0.13689
C         -5.22595       -0.86440       -0.75006
H         -6.29767       -0.88399       -0.96363
C         -4.45936       -2.02033       -0.94289
H         -4.93382       -2.93668       -1.30210
C         -3.08433       -2.00104       -0.67802
H         -2.47958       -2.89938       -0.83069
C         -2.47353        1.48237        0.50704
C         -1.10874        1.17113        0.70417
C         -0.20426        2.13147        1.15404
H          0.85417        1.88694        1.26441
C         -0.67116        3.41939        1.44248
H          0.02593        4.18109        1.79929
C         -2.02314        3.73505        1.25991
H         -2.37817        4.74496        1.48086
C         -2.92679        2.77564        0.78780
H         -3.97615        3.04089        0.63911
Ni         1.00024       -0.72938       -1.11802
O         -0.36009       -1.45435        1.47730
Al         1.13124       -2.28456        0.92576
C          0.95081       -4.02503        0.05308
Cl         2.84455       -1.93597        2.15175
H          1.87907       -4.31131       -0.46829
H          0.73456       -4.80664        0.80327
H          0.13023       -4.02980       -0.68347
C          2.70446       -1.06991       -2.02491
H          3.56513       -1.40999       -1.43493
H          3.04360       -0.57283       -2.94180
H          2.10263       -1.97354       -2.32299
C          2.25829        0.65808       -1.07588
C          3.14004        0.94731       -0.01881
C          1.81712        1.71940       -1.89905
C          3.50207        2.27035        0.25674
H          3.51851        0.14000        0.60857
C          2.17509        3.03729       -1.61057
H          1.17589        1.51794       -2.76250
C          3.01704        3.32119       -0.52856
H          4.17103        2.47627        1.09686
H          1.79820        3.84754       -2.24065
H          3.30352        4.35272       -0.30953
45
TS0-3a-4-PhMe-L	Energy: -2087602.1981840
Ni         0.67131       -1.17230       -0.80879
Al         0.01271       -1.39078        1.49403
C          1.16447       -0.82053        2.96141
Cl        -1.03897       -3.25965        1.67156
H          0.55128       -0.62947        3.85963
H          1.90900       -1.58851        3.23082
H          1.69878        0.10915        2.70855
P         -0.90127        0.17019       -0.00056
C         -2.65950        0.13636       -0.49204
C         -3.19343        1.15778       -1.30011
C         -3.48552       -0.93939       -0.11841
C         -4.52698        1.10922       -1.71228
H         -2.56375        1.99770       -1.60402
C         -4.81373       -0.99048       -0.54953
H         -3.09000       -1.74028        0.51040
C         -5.34126        0.03353       -1.34229
H         -4.92927        1.91373       -2.33370
H         -5.44265       -1.83371       -0.25231
H         -6.38317       -0.00525       -1.66999
C         -0.42161        1.88092        0.42894
C          0.91609        2.27617        0.24842
C         -1.33291        2.78980        0.99745
C          1.33446        3.55047        0.64018
H          1.62830        1.58403       -0.20279
C         -0.91196        4.06846        1.36877
H         -2.37420        2.49630        1.15023
C          0.42309        4.45261        1.19679
H          2.37893        3.83869        0.49613
H         -1.63101        4.76695        1.80510
H          0.74932        5.45237        1.49442
C          1.75334       -2.73100       -1.19005
H          0.71210       -3.10621       -1.38046
H          2.18619       -3.30415       -0.35964
H          2.35022       -2.87532       -2.09915
C          2.50339       -0.86540       -0.87201
C          2.79244       -0.09644       -2.02135
C          3.39644       -0.81558        0.21302
C          3.88596        0.77144       -2.03741
H          2.14833       -0.15887       -2.90363
C          4.49212        0.05294        0.18962
H          3.21989       -1.43596        1.09253
C          4.73705        0.85718       -0.92824
H          4.07719        1.38192       -2.92419
H          5.15836        0.09957        1.05530
H          5.59419        1.53468       -0.94300
78
TS0-3a-3-PhMe-P	Energy: -2784228.4285709
P          1.28341        0.04435        0.68735
C          2.03541        1.42155       -0.26460
C          3.23785        1.87451        0.32264
C          3.97509        2.88054       -0.31204
H          4.91415        3.23544        0.11935
C          3.50775        3.42737       -1.51199
H          4.08400        4.21380       -2.00642
C          2.31925        2.96780       -2.09284
H          1.97247        3.39427       -3.03753
C          1.58505        1.94854       -1.47378
H          0.67523        1.55934       -1.93807
C          3.57426        1.16907        1.57781
C          2.62840        0.18084        1.93062
C          2.78390       -0.58616        3.08376
H          2.04107       -1.34681        3.34207
C          3.90074       -0.37031        3.90205
H          4.03421       -0.96149        4.81152
C          4.85042        0.59791        3.55178
H          5.72434        0.75498        4.18939
C          4.69324        1.36887        2.39402
H          5.44337        2.11940        2.13299
Ni         1.11685       -1.79326       -0.54431
O          0.02265        0.74571        1.45566
Al        -1.40739        0.14211        2.28148
C         -2.27810        1.31844        3.57044
Cl        -1.16856       -1.94522        2.81054
H         -2.51970        2.29675        3.12066
H         -3.21317        0.88684        3.96772
H         -1.61810        1.50679        4.43522
C          2.06900       -3.54193       -0.55605
H          2.95225       -3.77292        0.04847
H          2.09564       -4.13159       -1.48290
H          1.17626       -3.82675        0.04679
C          2.91931       -1.78685       -1.17750
C          4.06820       -1.49753       -0.40985
C          2.98513       -1.53171       -2.56173
C          5.17949       -0.87436       -0.97543
H          4.07715       -1.73724        0.65482
C          4.09751       -0.89982       -3.12895
H          2.14698       -1.80332       -3.20325
C          5.19746       -0.55605       -2.33908
H          6.03515       -0.62769       -0.34058
H          4.10243       -0.68189       -4.20105
H          6.06597       -0.06211       -2.78191
P         -2.70286        0.15793        0.17422
C         -2.98878        1.88542       -0.37083
C         -1.90972        2.78678       -0.29555
C         -4.22605        2.32066       -0.86916
C         -2.07212        4.10380       -0.72898
H         -0.94512        2.45778        0.09813
C         -4.38184        3.64436       -1.29338
H         -5.06857        1.62832       -0.92931
C         -3.30686        4.53541       -1.22697
H         -1.22702        4.79438       -0.67393
H         -5.34820        3.97775       -1.68010
H         -3.43153        5.56845       -1.56157
C         -1.71923       -0.61107       -1.15404
C         -1.04580       -1.83675       -0.84598
C         -1.62884       -0.05815       -2.42336
C         -0.40475       -2.56247       -1.89186
H         -1.28427       -2.34043        0.09592
C         -0.92081       -0.74209       -3.44137
H         -2.11681        0.89210       -2.64962
C         -0.36270       -1.98338       -3.19134
H         -0.22563       -3.63486       -1.79542
H         -0.86120       -0.30495       -4.44100
H          0.09771       -2.54601       -4.00741
C         -4.33729       -0.66160        0.16100
C         -5.13811       -0.56044        1.31157
C         -4.80664       -1.37663       -0.95200
C         -6.40025       -1.15736        1.34170
H         -4.77398       -0.01473        2.18633
C         -6.06801       -1.97752       -0.91407
H         -4.18293       -1.46561       -1.84460
C         -6.86575       -1.86698        0.22942
H         -7.01797       -1.07540        2.23930
H         -6.42807       -2.53619       -1.78161
H         -7.85056       -2.34018        0.25657
45
TS0-3a-3-PhMe-L	Energy: -2087602.1981840
Ni         0.67131       -1.17230       -0.80879
Al         0.01271       -1.39078        1.49403
C          1.16447       -0.82053        2.96141
Cl        -1.03897       -3.25965        1.67156
H          0.55128       -0.62947        3.85963
H          1.90900       -1.58851        3.23082
H          1.69878        0.10915        2.70855
P         -0.90127        0.17019       -0.00056
C         -2.65950        0.13636       -0.49204
C         -3.19343        1.15778       -1.30011
C         -3.48552       -0.93939       -0.11841
C         -4.52698        1.10922       -1.71228
H         -2.56375        1.99770       -1.60402
C         -4.81373       -0.99048       -0.54953
H         -3.09000       -1.74028        0.51040
C         -5.34126        0.03353       -1.34229
H         -4.92927        1.91373       -2.33370
H         -5.44265       -1.83371       -0.25231
H         -6.38317       -0.00525       -1.66999
C         -0.42161        1.88092        0.42894
C          0.91609        2.27617        0.24842
C         -1.33291        2.78980        0.99745
C          1.33446        3.55047        0.64018
H          1.62830        1.58403       -0.20279
C         -0.91196        4.06846        1.36877
H         -2.37420        2.49630        1.15023
C          0.42309        4.45261        1.19679
H          2.37893        3.83869        0.49613
H         -1.63101        4.76695        1.80510
H          0.74932        5.45237        1.49442
C          1.75334       -2.73100       -1.19005
H          0.71210       -3.10621       -1.38046
H          2.18619       -3.30415       -0.35964
H          2.35022       -2.87532       -2.09915
C          2.50339       -0.86540       -0.87201
C          2.79244       -0.09644       -2.02135
C          3.39644       -0.81558        0.21302
C          3.88596        0.77144       -2.03741
H          2.14833       -0.15887       -2.90363
C          4.49212        0.05294        0.18962
H          3.21989       -1.43596        1.09253
C          4.73705        0.85718       -0.92824
H          4.07719        1.38192       -2.92419
H          5.15836        0.09957        1.05530
H          5.59419        1.53468       -0.94300
78
TS0-3a-2-PhMe-P	Energy: -2784228.0796254
P         -1.94411       -0.18006        0.31072
C         -3.40697       -1.28172        0.20752
C         -4.45987       -0.70180       -0.53447
C         -5.62490       -1.44161       -0.77087
H         -6.44723       -1.01265       -1.34873
C         -5.73367       -2.74004       -0.26139
H         -6.64434       -3.31648       -0.44339
C         -4.68552       -3.31074        0.47260
H         -4.78180       -4.32788        0.86055
C         -3.51139       -2.58221        0.69979
H         -2.68035       -3.02884        1.25423
C         -4.15624        0.67130       -0.99171
C         -2.87899        1.12424       -0.58375
C         -2.41112        2.37747       -0.98211
H         -1.40161        2.70396       -0.72137
C         -3.23275        3.20979       -1.75179
H         -2.87234        4.19416       -2.06023
C         -4.50450        2.77199       -2.14208
H         -5.13914        3.42137       -2.75072
C         -4.96584        1.50327       -1.77431
H         -5.95176        1.16583       -2.10320
Ni        -0.09417       -0.82955       -0.64520
O         -1.95424        0.28811        1.89014
Al        -0.88132        0.07709        3.22362
C         -1.41296        0.69959        4.97952
Cl         0.55471       -1.48339        3.02678
H         -2.04280       -0.06284        5.47040
H         -0.53970        0.87869        5.62654
H         -2.00103        1.62932        4.91783
C         -0.92874       -2.01388       -2.16737
H         -1.65307       -2.69060       -1.69277
H         -0.56385       -2.48412       -3.08473
H         -1.43563       -1.08019       -2.48517
C          0.84777       -2.29896       -1.43620
C          0.85603       -3.39327       -0.53689
C          1.90544       -2.23731       -2.38255
C          1.90022       -4.32607       -0.53465
H          0.03189       -3.50937        0.17296
C          2.92510       -3.18086       -2.39496
H          1.92168       -1.41686       -3.10595
C          2.93724       -4.23443       -1.46538
H          1.88644       -5.14435        0.19181
H          3.73576       -3.08688       -3.12327
H          3.74258       -4.97303       -1.47607
P          1.51366        0.58834       -0.19217
C          3.24221       -0.01212       -0.38126
C          3.56679       -1.20613        0.28695
C          4.20789        0.60784       -1.18675
C          4.84370       -1.75462        0.17003
H          2.80548       -1.72103        0.87773
C          5.48363        0.04740       -1.31274
H          3.96672        1.52740       -1.72429
C          5.80521       -1.13036       -0.63206
H          5.07781       -2.68912        0.68492
H          6.22854        0.53481       -1.94749
H          6.80152       -1.56824       -0.73544
C          1.39846        2.03815       -1.33678
C          1.86450        3.32408       -1.01609
C          0.78302        1.82955       -2.58306
C          1.70802        4.37934       -1.92002
H          2.34693        3.50547       -0.05295
C          0.63363        2.88202       -3.48882
H          0.40814        0.83297       -2.83120
C          1.09121        4.16124       -3.15666
H          2.06995        5.37674       -1.65671
H          0.14691        2.70432       -4.45100
H          0.96634        4.98862       -3.86004
C          1.60225        1.44092        1.45884
C          2.68859        1.32318        2.33814
C          0.47735        2.17885        1.88888
C          2.65432        1.91354        3.60761
H          3.57171        0.75796        2.03905
C          0.44812        2.77778        3.15523
H         -0.37268        2.31697        1.21932
C          1.53888        2.64033        4.02529
H          3.51244        1.79855        4.27466
H         -0.42749        3.35732        3.45738
H          1.51166        3.09730        5.01696
79
TS0-3a-2-PhMe-L	Energy: -2737727.9843307
Ni        -3.35419       -0.57974       -1.32157
Al        -0.43091        1.01888       -0.35795
C         -0.91599        2.39235        0.95261
Cl        -0.21449        1.60302       -2.43511
H         -0.58627        2.15358        1.97810
H         -0.45685        3.35694        0.67864
H         -2.00709        2.53987        0.97144
P         -1.53702       -1.08867       -0.27688
C         -0.37006       -2.29142       -1.04429
C          0.72387       -2.88354       -0.38663
C         -0.54339       -2.54052       -2.41807
C          1.61425       -3.70224       -1.08513
H          0.88991       -2.69979        0.67492
C          0.35699       -3.34739       -3.11928
H         -1.39549       -2.07996       -2.92685
C          1.43744       -3.93528       -2.45328
H          2.46089       -4.14809       -0.55655
H          0.20765       -3.52361       -4.18785
H          2.14067       -4.57030       -2.99799
C         -1.77670       -1.59420        1.47849
C         -1.58158       -2.90564        1.94476
C         -2.27296       -0.63072        2.37952
C         -1.82908       -3.23243        3.28157
H         -1.23539       -3.68416        1.26259
C         -2.51838       -0.95962        3.71385
H         -2.48252        0.38237        2.03064
C         -2.28851       -2.26120        4.17590
H         -1.66401       -4.25787        3.62353
H         -2.89846       -0.19361        4.39517
H         -2.48025       -2.51844        5.22079
C         -5.01882       -0.18810       -2.21253
H         -4.61941       -1.17674       -2.60367
H         -5.13405        0.48807       -3.06938
H         -5.99624       -0.37762       -1.74870
C         -4.20135        1.02210       -0.93985
C         -4.83545        1.09252        0.32558
C         -3.76255        2.24051       -1.51389
C         -4.96661        2.30594        1.00399
H         -5.22042        0.17646        0.78118
C         -3.90382        3.45224       -0.83630
H         -3.27979        2.22405       -2.49331
C         -4.50518        3.49654        0.42793
H         -5.44082        2.32353        1.99010
H         -3.53211        4.37182       -1.29762
H         -4.61633        4.44701        0.95580
P          2.00248        0.67275        0.16170
C          3.12376        0.18109       -1.19668
C          4.48468        0.53634       -1.17577
C          2.61838       -0.57374       -2.26604
C          5.33088        0.12485       -2.20717
H          4.88100        1.13976       -0.35561
C          3.47129       -0.98313       -3.29416
H          1.56280       -0.83973       -2.30667
C          4.82474       -0.63732       -3.26677
H          6.38740        0.40370       -2.18621
H          3.06648       -1.57401       -4.11860
H          5.48775       -0.95557       -4.07545
C          2.66309        2.28158        0.74204
C          3.29147        2.44768        1.98421
C          2.48863        3.39034       -0.10676
C          3.74802        3.71215        2.37186
H          3.42357        1.59297        2.65131
C          2.95066        4.64732        0.28465
H          1.98614        3.26792       -1.07099
C          3.58011        4.81060        1.52467
H          4.23683        3.83663        3.34142
H          2.81211        5.50497       -0.37816
H          3.93604        5.79738        1.83127
C          2.27119       -0.51800        1.52649
C          1.31409       -0.55910        2.55545
C          3.33218       -1.43744        1.53284
C          1.40867       -1.51340        3.56988
H          0.47003        0.13229        2.55744
C          3.42524       -2.38881        2.55253
H          4.07193       -1.42774        0.73026
C          2.46279       -2.43234        3.56713
H          0.63688       -1.55238        4.34108
H          4.24914       -3.10691        2.54741
H          2.52987       -3.18944        4.35239
78
TS0-3a-1-PhMe-P	Energy: -2784230.4104403
P          1.97721        0.84440       -0.66023
C          1.41494        2.57763       -0.92320
C          1.25036        3.26967        0.29924
C          0.86672        4.61551        0.28402
H          0.74353        5.16534        1.21983
C          0.62412        5.25285       -0.93712
H          0.31691        6.30194       -0.94768
C          0.76957        4.55893       -2.14506
H          0.57301        5.06560       -3.09334
C          1.17927        3.21933       -2.13888
H          1.31000        2.67996       -3.08128
C          1.49754        2.42227        1.48426
C          1.84790        1.09417        1.15308
C          2.08780        0.14708        2.14858
H          2.38444       -0.86919        1.88206
C          1.95593        0.51935        3.49216
H          2.12630       -0.21917        4.27949
C          1.61901        1.83715        3.82785
H          1.53148        2.12390        4.87924
C          1.39753        2.79296        2.83024
H          1.13640        3.81775        3.10448
Ni         3.73051       -0.10438       -1.37293
O          0.68225       -0.06065       -1.02540
Al        -0.65351       -0.58013       -2.01454
C         -1.25842        0.57789       -3.46997
Cl        -0.59666       -2.70604       -2.41697
H         -0.63137        0.43627       -4.36810
H         -2.29831        0.35743       -3.76720
H         -1.19874        1.64431       -3.19411
C          5.05487       -1.29089       -2.11285
H          4.79144       -2.04581       -2.86537
H          6.02812       -1.52572       -1.66322
H          5.14761       -0.28751       -2.63892
C          3.87248       -1.78980       -0.62003
C          2.82068       -2.68575       -0.92709
C          4.56670       -1.98749        0.59615
C          2.42856       -3.67326       -0.02349
H          2.27401       -2.58284       -1.86585
C          4.18431       -2.98929        1.49134
H          5.40545       -1.33226        0.84517
C          3.10974       -3.83653        1.19122
H          1.57881       -4.31411       -0.27415
H          4.73120       -3.10999        2.43129
H          2.81854       -4.62813        1.88691
P         -2.26508       -0.46887       -0.14475
C         -1.85380       -1.59551        1.23617
C         -0.52353       -2.01426        1.40315
C         -2.83928       -2.01654        2.14607
C         -0.18491       -2.83686        2.48082
H          0.25016       -1.70135        0.70096
C         -2.49270       -2.84021        3.21881
H         -3.87806       -1.70472        2.01426
C         -1.16448       -3.24854        3.38822
H          0.85263       -3.15644        2.59512
H         -3.26246       -3.16641        3.92281
H         -0.89532       -3.89504        4.22760
C         -2.26471        1.22222        0.55710
C         -2.53953        2.29666       -0.31001
C         -1.95526        1.47805        1.89980
C         -2.52691        3.60522        0.16975
H         -2.76035        2.10972       -1.36387
C         -1.94527        2.79348        2.37467
H         -1.70786        0.65678        2.57465
C         -2.23428        3.85506        1.51557
H         -2.72791        4.43424       -0.51222
H         -1.69486        2.98343        3.42039
H         -2.21655        4.88215        1.88821
C         -4.00386       -0.83553       -0.58770
C         -4.23840       -1.91868       -1.45427
C         -5.08764       -0.09295       -0.09250
C         -5.54608       -2.25557       -1.81079
H         -3.39789       -2.49724       -1.84847
C         -6.39345       -0.43443       -0.45687
H         -4.91210        0.75500        0.57334
C         -6.62415       -1.51501       -1.31383
H         -5.72217       -3.09768       -2.48456
H         -7.23349        0.14745       -0.06917
H         -7.64604       -1.77841       -1.59837
45
TS0-3a-1-PhMe-L	Energy: -2087608.6945761
Ni        -0.08133       -0.96064       -0.22239
Al        -1.33045       -0.01994        1.46063
C         -1.99461       -1.27404        2.81311
Cl        -2.10393        1.97917        1.47559
H         -1.50351       -1.06971        3.78031
H         -3.08226       -1.17417        2.96304
H         -1.77924       -2.32317        2.54688
P          1.15947        0.20780        1.46328
C          1.74996        1.66899        0.49394
C          0.93149        2.41256       -0.37348
C          3.08692        2.07140        0.67184
C          1.44157        3.52511       -1.04950
H         -0.11191        2.13121       -0.51603
C          3.59898        3.17424       -0.01661
H          3.73401        1.51216        1.35387
C          2.77585        3.90587       -0.87920
H          0.78872        4.09564       -1.71551
H          4.64195        3.46819        0.12835
H          3.17275        4.77364       -1.41245
C          1.84691       -1.21913        0.50767
C          2.49035       -1.09515       -0.75222
C          1.64195       -2.53158        1.01964
C          2.90551       -2.22996       -1.45684
H          2.66796       -0.10275       -1.16957
C          2.04984       -3.65409        0.30219
H          1.15956       -2.65459        1.99286
C          2.67545       -3.51110       -0.94509
H          3.39717       -2.10810       -2.42546
H          1.86977       -4.65084        0.71271
H          2.99156       -4.39354       -1.50615
C         -0.93066       -2.24405       -1.52041
H         -1.49317       -3.05186       -1.03555
H          0.14404       -2.52485       -1.54703
H         -1.25361       -2.15059       -2.56189
C         -1.78908       -0.68497       -0.98756
C         -3.06099       -0.96779       -0.40417
C         -1.74330        0.41307       -1.90576
C         -4.17612       -0.15788       -0.65075
H         -3.16935       -1.84512        0.23793
C         -2.85197        1.21498       -2.12918
H         -0.80945        0.62811       -2.43179
C         -4.07801        0.94608       -1.49499
H         -5.12493       -0.39470       -0.16256
H         -2.76880        2.06684       -2.80978
H         -4.94386        1.58687       -1.67369
79
TS0-2d-PhH	Energy: -2737691.1559004
Ni         0.32234        0.52447       -0.61294
Al        -1.49467        0.28959       -2.76362
C         -3.05857        1.15354       -3.59558
Cl        -1.44790       -1.89172       -3.06232
H         -2.94161        1.19473       -4.69346
H         -3.99726        0.61336       -3.38427
H         -3.17953        2.19229       -3.24075
P         -2.29063        0.36147       -0.29203
C         -2.45390        2.10295        0.24228
C         -1.29064        2.81176        0.59732
C         -3.67876        2.78934        0.18082
C         -1.35451        4.17307        0.90090
H         -0.32280        2.29641        0.65449
C         -3.73671        4.15252        0.48171
H         -4.58893        2.25964       -0.10757
C         -2.57788        4.84758        0.84356
H         -0.44309        4.70627        1.18248
H         -4.69497        4.67545        0.42876
H         -2.62823        5.91376        1.07804
C         -3.89380       -0.44957        0.05404
C         -4.41154       -1.36676       -0.87370
C         -4.57585       -0.21568        1.26058
C         -5.61021       -2.03292       -0.59876
H         -3.86984       -1.58118       -1.79691
C         -5.77390       -0.88047        1.52560
H         -4.16817        0.48280        1.99383
C         -6.29319       -1.78866        0.59540
H         -6.00754       -2.74774       -1.32348
H         -6.30170       -0.69352        2.46426
H         -7.23078       -2.30963        0.80622
C          0.29167        1.02863       -2.48021
H          0.36022        2.12537       -2.62178
H          1.04459        0.56352       -3.14225
H          0.02364        0.07303        0.83400
C         -1.17627       -0.50969        1.03464
C         -1.43356       -0.18381        2.42699
C         -1.05557       -1.92728        0.73213
C         -1.38913       -1.15845        3.40907
H         -1.59998        0.86084        2.69905
C         -1.00443       -2.86884        1.74613
H         -0.97178       -2.23906       -0.31061
C         -1.15255       -2.50909        3.09726
H         -1.54852       -0.86161        4.45010
H         -0.86471       -3.91917        1.47504
H         -1.12207       -3.26594        3.88317
P          2.29854        0.03321       -0.04907
C          2.53106       -1.77150       -0.31544
C          1.81616       -2.36717       -1.36858
C          3.36179       -2.56713        0.49115
C          1.93536       -3.73628       -1.61520
H          1.14657       -1.76767       -1.98730
C          3.47901       -3.93688        0.23945
H          3.90668       -2.12222        1.32676
C          2.76630       -4.52353       -0.81228
H          1.35910       -4.18190       -2.42953
H          4.12526       -4.54989        0.87307
H          2.85418       -5.59687       -0.99994
C          2.70827        0.29540        1.72615
C          2.00806       -0.45537        2.68961
C          3.60788        1.28607        2.15202
C          2.21066       -0.22132        4.04969
H          1.30450       -1.23205        2.38276
C          3.80409        1.51916        3.51737
H          4.15997        1.87702        1.41819
C          3.10784        0.76790        4.46859
H          1.65552       -0.81358        4.78126
H          4.50800        2.29204        3.83706
H          3.26259        0.95345        5.53458
C          3.67906        0.85232       -0.94219
C          4.96450        0.28904       -0.99372
C          3.44206        2.09131       -1.55440
C          6.00028        0.96468       -1.64286
H          5.15719       -0.68188       -0.53174
C          4.48247        2.76894       -2.19691
H          2.43220        2.50574       -1.54040
C          5.76155        2.20677       -2.24235
H          6.99716        0.51835       -1.68412
H          4.28897        3.73340       -2.67321
H          6.57318        2.73247       -2.75206
45
TS0-2c-PhH	Energy: -2087594.9497091
Ni         1.36425       -0.03737        0.31290
Al        -0.33832       -0.58316        2.06072
C         -0.79525       -2.48628        2.11627
Cl        -1.80604        0.83305        2.75034
H         -1.81370       -2.67777        1.74267
H         -0.09865       -3.08183        1.50046
H         -0.73747       -2.87446        3.14850
C          3.29263        0.01044        0.05107
C          3.99728       -1.19900       -0.05670
C          3.81198        1.17664       -0.53544
C          5.18636       -1.25356       -0.78996
H          3.60968       -2.09683        0.43273
C          5.00118        1.11935       -1.26655
H          3.27968        2.12556       -0.42787
C          5.68553       -0.09554       -1.39680
H          5.72739       -2.19884       -0.88399
H          5.39786        2.02424       -1.73445
H          6.61796       -0.13698       -1.96569
H          2.22250       -0.76708        2.78035
C          1.55528       -0.02923        2.30364
H          1.71730        0.96172        2.76002
H          2.60154        0.12265        1.26439
P         -0.50266        0.01810       -0.68051
C         -1.39892        1.59960       -0.78022
C         -2.50817        1.79883       -1.62142
C         -0.89449        2.69269       -0.05081
C         -3.10274        3.05978       -1.71816
H         -2.90953        0.96773       -2.20553
C         -1.48732        3.95018       -0.15349
H         -0.03837        2.54540        0.61304
C         -2.59660        4.13802       -0.98586
H         -3.96658        3.19979       -2.37329
H         -1.08982        4.78510        0.42907
H         -3.06627        5.12194       -1.06125
C         -1.71058       -1.31477       -0.97509
C         -3.03159       -1.24999       -0.48942
C         -1.27444       -2.48695       -1.61742
C         -3.89499       -2.33331       -0.65715
H         -3.37029       -0.36033        0.04626
C         -2.14088       -3.57150       -1.77594
H         -0.24952       -2.54678       -1.99376
C         -3.45336       -3.49592       -1.30014
H         -4.91562       -2.27485       -0.27047
H         -1.79015       -4.47758       -2.27661
H         -4.13162       -4.34366       -1.42577
45
TS0-2c-4-PhH	Energy: -2087565.1680156
Ni         0.19202        0.67869       -0.51709
Al         2.62525        0.75217        1.39111
C          4.51309        0.39242        1.04943
Cl         1.73275       -0.20261        3.10547
H          5.15555        1.23225        1.36853
H          4.86102       -0.51385        1.57069
H          4.67659        0.24648       -0.03253
H          0.00187       -0.04445        0.65936
C          1.41821        1.90999        0.44493
H          0.74767        2.56005        1.03457
H          1.84686        2.49556       -0.39253
C         -2.50475       -1.34358       -0.45735
C         -3.87193       -1.20795       -0.14986
C         -1.81232       -2.46096        0.04342
C         -4.51781       -2.14505        0.66154
H         -4.43654       -0.36011       -0.54795
C         -2.46239       -3.40307        0.84534
H         -0.75374       -2.58903       -0.19130
C         -3.81523       -3.24590        1.16256
H         -5.57793       -2.01790        0.89710
H         -1.90508       -4.26108        1.23063
H         -4.32145       -3.97998        1.79452
C         -1.85781        1.45672       -0.79522
C         -2.31799        1.69283        0.53151
C         -1.23880        2.55093       -1.46438
C         -2.22702        2.95402        1.10888
H         -2.74358        0.86606        1.10235
C         -1.15714        3.82120       -0.87703
H         -0.87323        2.41169       -2.48787
C         -1.65396        4.02822        0.40707
H         -2.58934        3.10349        2.12912
H         -0.68990        4.64072       -1.42799
H         -1.58574        5.01389        0.87304
P         -1.66493       -0.17430       -1.61208
C          1.45085       -0.66349       -0.87570
C          2.10562       -0.37250       -2.08578
C          1.86978       -1.76358       -0.11314
C          3.16698       -1.16931       -2.52101
H          1.79293        0.47557       -2.70563
C          2.93713       -2.55963       -0.55967
H          1.38152       -2.00621        0.83188
C          3.58841       -2.26605       -1.75702
H          3.66735       -0.93258       -3.46405
H          3.25767       -3.41056        0.04717
H          4.42234       -2.88410       -2.09779
79
TS0-2c-3-PhH	Energy: -2737692.3891761
Ni        -0.23158        0.24858       -0.20374
Al        -1.45656       -2.74359        1.13588
C         -2.77891       -3.62413        2.27245
Cl         0.01553       -4.03048        0.21282
H         -2.97670       -4.66386        1.96755
H         -2.41702       -3.64452        3.31665
H         -3.73682       -3.07804        2.26933
P          2.04090        0.00655       -0.16766
C          2.68111       -1.28057       -1.31965
C          1.82108       -1.85898       -2.26269
C          4.02948       -1.67580       -1.28496
C          2.29673       -2.82390       -3.15569
H          0.77223       -1.55585       -2.28609
C          4.50133       -2.64495       -2.17088
H          4.71256       -1.22673       -0.56013
C          3.63474       -3.22093       -3.10829
H          1.61528       -3.27052       -3.88381
H          5.54953       -2.95212       -2.13179
H          4.00609       -3.98031       -3.80127
C          2.51290       -0.57977        1.50299
C          2.54668       -1.95532        1.78593
C          2.64237        0.34337        2.55682
C          2.72448       -2.39833        3.09952
H          2.40891       -2.68455        0.98632
C          2.82563       -0.10598        3.86680
H          2.59245        1.41503        2.35374
C          2.86642       -1.47720        4.14193
H          2.74376       -3.47150        3.30530
H          2.93062        0.62018        4.67691
H          3.00468       -1.82646        5.16833
C          3.14955        1.42784       -0.52810
C          2.74485        2.31382       -1.53852
C          4.39108        1.62461        0.09888
C          3.56376        3.38002       -1.91492
H          1.77734        2.17471       -2.02271
C          5.20661        2.69607       -0.27569
H          4.72484        0.94613        0.88656
C          4.79470        3.57576       -1.28156
H          3.23177        4.06691       -2.69719
H          6.16850        2.84339        0.22221
H          5.43219        4.41568       -1.56941
H         -0.14286       -1.18701       -0.43836
C         -0.92792       -0.87191        1.32016
H         -1.73117       -0.22908        1.71445
H         -0.04504       -0.76076        1.97246
P         -2.16970        0.40718       -1.14905
C         -3.34487        1.71414       -0.58977
C         -4.24253        2.24970       -1.52937
C         -3.37681        2.20075        0.72777
C         -5.15512        3.24292       -1.16012
H         -4.22467        1.88839       -2.56176
C         -4.28341        3.19744        1.09532
H         -2.66875        1.81834        1.46305
C         -5.17595        3.72052        0.15353
H         -5.84534        3.65015       -1.90382
H         -4.28542        3.57321        2.12177
H         -5.88197        4.50379        0.44177
C         -3.19513       -1.10935       -0.87153
C         -2.64435       -2.35983       -1.24978
C         -4.50410       -1.10326       -0.35446
C         -3.37739       -3.54706       -1.12133
H         -1.64794       -2.39614       -1.69843
C         -5.23695       -2.29085       -0.23958
H         -4.95804       -0.16182       -0.04067
C         -4.68332       -3.51589       -0.61867
H         -2.91517       -4.49370       -1.41072
H         -6.25208       -2.25490        0.16500
H         -5.25660       -4.43966       -0.51520
C         -0.20410        2.18519        0.16797
C          0.01028        2.52275        1.51817
C         -0.35718        3.24858       -0.73764
C          0.07858        3.85557        1.94338
H          0.10858        1.73008        2.26726
C         -0.29103        4.58437       -0.32534
H         -0.55318        3.03569       -1.79417
C         -0.06926        4.89523        1.01979
H          0.24309        4.08203        3.00177
H         -0.42189        5.38710       -1.05752
H         -0.01848        5.93747        1.34639
79
TS0-2c-2-PhH	Energy: -2737705.6193097
Ni         0.15173        0.29281        0.20362
Al         1.60246        1.22586        2.45799
C          2.97936        2.33130        3.32182
Cl         1.01697       -0.53559        3.62198
H          3.34863        3.12593        2.65179
H          2.57437        2.82007        4.22545
H          3.84306        1.72241        3.64000
P          2.38502        0.32847        0.27349
C          3.30888        1.66321       -0.59509
C          2.88098        2.24242       -1.80118
C          4.51370        2.10677       -0.01910
C          3.63444        3.24849       -2.41418
H          1.95436        1.89983       -2.26918
C          5.26841        3.10703       -0.63511
H          4.85553        1.67145        0.92298
C          4.82897        3.68215       -1.83273
H          3.28774        3.69022       -3.35193
H          6.19947        3.44484       -0.17312
H          5.41801        4.46849       -2.31158
C          3.28692       -1.19567       -0.14635
C          3.16152       -2.28815        0.73116
C          4.05169       -1.32789       -1.31658
C          3.78413       -3.49905        0.42954
H          2.56316       -2.18811        1.63939
C          4.67679       -2.54258       -1.60900
H          4.15440       -0.48409       -2.00270
C          4.53992       -3.63037       -0.74097
H          3.67293       -4.34661        1.11004
H          5.26810       -2.64118       -2.52314
H          5.02303       -4.58217       -0.97651
C          0.13911       -1.60604       -0.28143
C         -0.18778       -2.56120        0.69754
C          0.45917       -2.07465       -1.56632
C         -0.19689       -3.93142        0.40268
H         -0.42781       -2.23934        1.71395
C          0.45524       -3.43905       -1.86951
H          0.72151       -1.35999       -2.35275
C          0.12280       -4.37570       -0.88399
H         -0.45370       -4.65269        1.18452
H          0.71332       -3.77393       -2.87848
H          0.11940       -5.44419       -1.11654
H          0.89382        1.18753       -0.64948
C          0.19029        1.98735        1.28265
H          0.60906        2.90349        0.82599
H         -0.82521        2.24889        1.61709
P         -2.05371        0.35419       -0.15057
C         -3.01979       -0.39418        1.21844
C         -2.43986       -0.40134        2.49644
C         -4.30094       -0.94407        1.03950
C         -3.13020       -0.94503        3.58208
H         -1.43671       -0.00304        2.65000
C         -4.98934       -1.48491        2.12846
H         -4.75777       -0.96135        0.04773
C         -4.40594       -1.48641        3.40057
H         -2.65453       -0.95453        4.56561
H         -5.98415       -1.91307        1.98089
H         -4.94463       -1.91792        4.24817
C         -2.75054        2.05067       -0.36426
C         -1.94727        3.02639       -0.97720
C         -4.05766        2.38435        0.02091
C         -2.44875        4.30687       -1.21958
H         -0.91784        2.78023       -1.24427
C         -4.55377        3.67096       -0.21112
H         -4.69308        1.64412        0.51038
C         -3.75367        4.63251       -0.83508
H         -1.81339        5.05658       -1.69789
H         -5.57100        3.92188        0.10016
H         -4.14360        5.63773       -1.01441
C         -2.63851       -0.50706       -1.67131
C         -2.92940        0.20672       -2.84538
C         -2.73079       -1.91072       -1.68492
C         -3.30669       -0.47030       -4.00953
H         -2.86893        1.29625       -2.85839
C         -3.11813       -2.58033       -2.84583
H         -2.48543       -2.48632       -0.79154
C         -3.40464       -1.86394       -4.01246
H         -3.52980        0.09885       -4.91561
H         -3.17943       -3.67112       -2.83845
H         -3.70183       -2.39168       -4.92241
45
TS0-2c-1-PhH	Energy: -2087577.3355434
Ni        -0.91661        0.38044       -0.58893
Al        -1.84873       -0.42617        1.37771
C         -2.77689        0.29987        2.92980
Cl        -1.77562       -2.59270        1.19458
H         -2.68105        1.39829        2.97957
H         -3.85378        0.06412        2.88462
H         -2.38400       -0.11597        3.87295
P          1.22957        0.09141       -0.04636
C          2.32619        1.55713        0.03771
C          3.48319        1.59160        0.83606
C          1.94330        2.70681       -0.66864
C          4.24850        2.75654        0.91176
H          3.78601        0.70288        1.39618
C          2.70956        3.87434       -0.59030
H          1.03263        2.67734       -1.27400
C          3.86320        3.89855        0.19774
H          5.14829        2.77693        1.53205
H          2.40344        4.76514       -1.14453
H          4.46440        4.80931        0.25982
C          2.32403       -1.34597       -0.36084
C          1.83553       -2.63150       -0.06264
C          3.58339       -1.21658       -0.97067
C          2.60854       -3.76020       -0.34340
H          0.84289       -2.75886        0.37773
C          4.35070       -2.35076       -1.25291
H          3.97319       -0.22848       -1.22456
C          3.86846       -3.62385       -0.93594
H          2.21935       -4.75244       -0.10145
H          5.33132       -2.23635       -1.72222
H          4.47096       -4.50905       -1.15508
H         -0.59830        0.77795        0.87409
C          0.52337       -0.05724        1.67248
H          0.96573        0.62609        2.41058
H          0.50011       -1.09743        2.03337
C         -2.84202        0.38762       -0.50175
C         -3.53649       -0.63048       -1.20166
C         -3.52893        1.61079       -0.30102
C         -4.83406       -0.43455       -1.68329
H         -3.05546       -1.60214       -1.34430
C         -4.82397        1.81374       -0.78163
H         -3.03604        2.41561        0.25216
C         -5.47869        0.78894       -1.47517
H         -5.34610       -1.24044       -2.21624
H         -5.32786        2.76949       -0.61286
H         -6.49650        0.94166       -1.84461
45
TS0-2b-PhMe	Energy: -2087608.2552128
Ni         0.85896       -0.68534       -1.31195
Al         0.61119       -0.29597        0.95632
C          1.24447        1.25283        1.94914
Cl         0.18562       -2.09611        2.05928
H          0.58698        1.46462        2.80875
H          2.26154        1.07465        2.33646
H          1.27016        2.15131        1.31260
P         -1.07743        0.17265       -0.88897
C         -2.54969       -0.78149       -0.38052
C         -3.82935       -0.20570       -0.27132
C         -2.41959       -2.17423       -0.22094
C         -4.94149       -1.00222        0.01510
H         -3.96406        0.86766       -0.42040
C         -3.53404       -2.96449        0.06088
H         -1.43395       -2.63734       -0.30605
C         -4.80031       -2.38265        0.18598
H         -5.92757       -0.53745        0.09934
H         -3.40932       -4.04255        0.19157
H         -5.67183       -3.00203        0.41203
C         -1.26962        1.91803       -0.36288
C         -0.58647        2.89510       -1.11034
C         -1.96258        2.31896        0.79609
C         -0.58725        4.23315       -0.70709
H         -0.04739        2.59875       -2.01442
C         -1.97680        3.65898        1.18572
H         -2.47688        1.57506        1.40878
C         -1.28638        4.62118        0.43948
H         -0.04677        4.97725       -1.29810
H         -2.51702        3.95160        2.08991
H         -1.29295        5.66822        0.75239
C          2.22126       -1.61637       -2.33654
H          1.23978       -1.84994       -2.83538
H          2.69542       -2.57007       -2.07996
H          2.85187       -1.06076       -3.04226
C          2.62336       -0.69732       -0.67035
C          3.25985        0.56373       -0.84959
C          3.15273       -1.55350        0.33215
C          4.30715        0.96719       -0.02616
H          2.91211        1.23143       -1.64163
C          4.20552       -1.14083        1.15287
H          2.71251       -2.54196        0.47617
C          4.78428        0.12038        0.98363
H          4.75893        1.95192       -0.17214
H          4.57039       -1.81344        1.93317
H          5.60747        0.43995        1.62683
45
TS0-2b'-PhMe	Energy: -2087569.9728995
Ni        -1.30238       -0.58707       -0.99251
Al         0.39224       -0.74203        2.17992
C          1.24947        0.37798        3.53932
Cl         0.77125       -2.87903        2.24570
H          0.98837        1.44303        3.42206
H          0.95457        0.06581        4.55587
H          2.34871        0.29495        3.47745
P          0.65895       -0.01327       -0.14372
C          0.81977        1.81731        0.00116
C         -0.19503        2.65011       -0.50032
C          1.90518        2.40477        0.67778
C         -0.13155        4.03680       -0.32663
H         -1.03707        2.19874       -1.03138
C          1.97533        3.78963        0.83762
H          2.69848        1.77116        1.08192
C          0.95465        4.60946        0.34001
H         -0.92994        4.67014       -0.72228
H          2.82635        4.23199        1.36199
H          1.00890        5.69308        0.47228
C          2.21290       -0.58677       -0.94070
C          2.61305       -1.92716       -0.78447
C          2.98570        0.26204       -1.75337
C          3.76167       -2.40067       -1.42313
H          2.03465       -2.59966       -0.14708
C          4.13602       -0.21695       -2.38610
H          2.69119        1.30488       -1.89115
C          4.52862       -1.54924       -2.22509
H          4.06201       -3.44270       -1.28500
H          4.72757        0.45753       -3.01111
H          5.42887       -1.92156       -2.72058
C         -1.73678       -0.51660        1.96482
H         -2.43734       -0.52917        2.80337
H         -1.56886       -1.46928        1.46750
H         -1.45484        0.46107        1.57969
C         -2.73453       -0.35163        0.05631
C         -3.52761        0.82530        0.02475
C         -3.19010       -1.53493       -0.60790
C         -4.70542        0.83580       -0.70808
H         -3.19455        1.72517        0.54682
C         -4.41121       -1.48763       -1.32972
H         -2.75102       -2.51765       -0.40182
C         -5.15302       -0.31761       -1.39132
H         -5.29437        1.75609       -0.75832
H         -4.77952       -2.39751       -1.81227
H         -6.09275       -0.28941       -1.94754
78
TS0-2b-PhMe-P	Energy: -2784217.9155471
P         -1.80027        0.17794       -0.39225
C         -1.90247        1.32131       -1.81374
C         -1.98211        2.66687       -1.38877
C         -1.99914        3.68781       -2.34554
H         -2.05179        4.73400       -2.03600
C         -1.93676        3.36365       -3.70489
H         -1.95192        4.16229       -4.45112
C         -1.84931        2.02819       -4.11958
H         -1.79781        1.78929       -5.18464
C         -1.82472        1.00059       -3.16881
H         -1.74124       -0.04265       -3.48405
C         -2.01294        2.81655        0.08176
C         -1.94338        1.58481        0.77083
C         -1.96394        1.53875        2.16444
H         -1.92372        0.57844        2.68308
C         -2.05620        2.73731        2.88329
H         -2.07991        2.71474        3.97564
C         -2.12002        3.96170        2.20762
H         -2.18670        4.89273        2.77643
C         -2.09675        4.00756        0.80997
H         -2.13966        4.96953        0.29468
C          2.13549       -0.28694        1.96533
C          1.12864       -0.76062        2.82291
H          0.11740       -0.92105        2.44352
C          1.41402       -1.04216        4.16117
H          0.61794       -1.41342        4.81129
C          2.71074       -0.86285        4.65182
H          2.93834       -1.08873        5.69686
C          3.72092       -0.40225        3.79935
H          4.73796       -0.26939        4.17734
C          3.43722       -0.11424        2.46156
H          4.23562        0.23706        1.80521
Ni        -0.12296       -1.17102       -0.32182
O         -3.18664       -0.63277       -0.31142
Al        -3.36366       -2.19476        0.52672
C         -5.26769       -2.60129        0.71463
Cl        -2.24618       -2.17353        2.42094
H         -5.78646       -1.77799        1.23522
H         -5.75577       -2.71902       -0.26934
H         -5.45521       -3.52466        1.28985
P          1.63683        0.08756        0.23432
C          3.13213       -0.16706       -0.80599
C          3.16419       -1.30961       -1.61814
C          4.21573        0.72874       -0.83282
C          4.27378       -1.57181       -2.42644
H          2.31252       -1.98914       -1.61435
C          5.32364        0.46427       -1.64118
H          4.18621        1.64351       -0.23603
C          5.35642       -0.68806       -2.43608
H          4.28388       -2.46714       -3.05314
H          6.16308        1.16427       -1.65683
H          6.22385       -0.88933       -3.07015
C          1.47568        1.92291        0.20500
C          1.44113        2.70228        1.37087
C          1.35612        2.55303       -1.04558
C          1.30854        4.09080        1.28374
H          1.51497        2.22682        2.35042
C          1.23313        3.94035       -1.12866
H          1.35842        1.95690       -1.96196
C          1.21259        4.71348        0.03655
H          1.27333        4.68663        2.19884
H          1.13850        4.41516       -2.10783
H          1.11053        5.79981       -0.02759
C         -2.61534       -3.87235       -0.53425
H         -1.89345       -4.65935       -0.76022
H         -3.15257       -4.30683        0.33881
H         -3.30398       -3.79647       -1.39283
C         -0.81419       -2.79393       -0.85978
C         -0.67700       -2.94207       -2.27818
C          0.24185       -3.28728       -0.02229
C          0.37398       -3.67153       -2.80550
H         -1.43594       -2.50856       -2.93446
C          1.25755       -4.10472       -0.59070
H          0.10060       -3.30836        1.06352
C          1.32591       -4.29890       -1.96006
H          0.47357       -3.76301       -3.89111
H          1.98611       -4.58324        0.07011
H          2.11873       -4.91231       -2.39460
78
TS0-2b-PhMe-1a	Energy: -2784183.3947515
P          1.94323        0.17796       -0.15619
C          0.72084       -0.29698       -1.40827
C          1.25154       -1.39394       -2.18058
C          0.57742       -1.82408       -3.31321
H          0.96188       -2.65989       -3.90097
C         -0.62267       -1.18737       -3.69725
H         -1.17296       -1.55703       -4.56534
C         -1.09108       -0.07412       -3.00815
H         -1.99106        0.44415       -3.34646
C         -0.39453        0.44809       -1.88598
H         -0.60333        1.46092       -1.54633
C          2.49207       -1.96000       -1.61808
C          2.99301       -1.24937       -0.50161
C          4.13457       -1.66412        0.18518
H          4.47968       -1.12502        1.06903
C          4.80032       -2.81270       -0.25630
H          5.68896       -3.16198        0.27385
C          4.32148       -3.52134       -1.36632
H          4.84718       -4.41936       -1.70044
C          3.17236       -3.10623       -2.04735
H          2.80478       -3.68085       -2.89998
C          2.73504        1.74344       -0.58038
C          2.79151        2.18255       -1.91196
H          2.34194        1.58566       -2.70910
C          3.40461        3.40056       -2.21103
H          3.43843        3.75149       -3.24501
C          3.96347        4.17398       -1.18787
H          4.43811        5.12930       -1.42525
C          3.90934        3.73291        0.13886
H          4.33962        4.34094        0.93807
C          3.29246        2.51953        0.44823
H          3.22220        2.18123        1.48397
Ni        -0.96553       -0.82653       -0.27769
O          1.51048        0.28727        1.32380
Al         1.24229       -0.30132        3.04935
C          0.72607        1.23413        4.13816
Cl         3.12330       -1.27498        3.54231
H         -0.25031        1.62748        3.80775
H          0.64485        0.98043        5.20874
H          1.46470        2.05062        4.05121
P         -2.02511        0.80272        0.98485
C         -3.79503        0.65340        0.45371
C         -4.20295       -0.16767       -0.61468
C         -4.79343        1.34387        1.16908
C         -5.55377       -0.30046       -0.95230
H         -3.45071       -0.71542       -1.18779
C         -6.14228        1.22703        0.82438
H         -4.50245        1.98091        2.00922
C         -6.52897        0.39916       -0.23615
H         -5.84301       -0.95138       -1.78227
H         -6.89756        1.77734        1.39259
H         -7.58519        0.29985       -0.50054
C         -1.59299        2.47220        0.33282
C         -0.34454        3.01695        0.70988
C         -2.37912        3.21332       -0.57543
C          0.10758        4.22841        0.18373
H          0.28257        2.47350        1.41909
C         -1.93140        4.43469       -1.08822
H         -3.34987        2.82406       -0.89068
C         -0.68325        4.94783       -0.71942
H          1.08688        4.61175        0.48166
H         -2.56311        4.98698       -1.79029
H         -0.33167        5.89850       -1.12853
C         -0.20720       -1.72358        2.62131
H         -0.49002       -2.45877        3.37697
H          0.50533       -2.07363        1.87599
H         -0.87694       -0.86638        2.46442
C         -1.40927       -2.22730        0.89154
C         -2.71314       -2.62694        1.27688
C         -0.69317       -2.96805       -0.09900
C         -3.34243       -3.64114        0.57920
H         -3.24255       -2.06742        2.05171
C         -1.37026       -4.01859       -0.78079
H          0.39479       -2.93687       -0.17463
C         -2.67935       -4.33509       -0.46661
H         -4.37878       -3.89236        0.82178
H         -0.82254       -4.60679       -1.52252
H         -3.19353       -5.14360       -0.99161
79
TS0-2b-PhH	Energy: -2737701.4401468
Ni         0.15574       -0.95035       -0.50227
P          1.96006        0.15211       -1.08765
C          3.64125       -0.54854       -0.78677
C          4.35208       -0.90393       -1.94764
C          4.25793       -0.74231        0.46334
C          5.64593       -1.42666       -1.86697
H          3.88227       -0.77376       -2.92648
C          5.55091       -1.26588        0.54231
H          3.72563       -0.50085        1.38285
C          6.24921       -1.60879       -0.61998
H          6.17935       -1.69805       -2.78161
H          6.01206       -1.41294        1.52249
H          7.25870       -2.02263       -0.55261
C          2.13963        1.91814       -0.59449
C          3.04770        2.45145        0.34036
C          1.36259        2.81216       -1.35694
C          3.15681        3.83150        0.51816
H          3.67212        1.78458        0.93500
C          1.47799        4.19441       -1.18551
H          0.66412        2.41590       -2.09927
C          2.37231        4.70756       -0.24230
H          3.86339        4.22769        1.25214
H          0.86720        4.86931       -1.79093
H          2.46743        5.78791       -0.10531
C          1.14156       -0.70231        1.18291
C          1.15801        0.41584        2.02960
C          1.39126       -1.96770        1.75126
C          1.39833        0.28401        3.40119
H          0.98096        1.41335        1.63506
C          1.60759       -2.10031        3.12821
H          1.39716       -2.87171        1.14722
C          1.62300       -0.97715        3.95921
H          1.39698        1.17882        4.02909
H          1.76937       -3.09857        3.54368
H          1.80845       -1.08408        5.03119
P         -1.64730        0.46302       -0.06288
C         -2.17813        1.32421       -1.59848
C         -3.06038        2.41946       -1.59189
C         -1.67452        0.86093       -2.82611
C         -3.43165        3.03448       -2.79014
H         -3.44939        2.80303       -0.64631
C         -2.05055        1.47601       -4.02318
H         -0.97884        0.01927       -2.84220
C         -2.92834        2.56386       -4.00771
H         -4.11627        3.88630       -2.77203
H         -1.65068        1.10466       -4.96987
H         -3.21874        3.04758       -4.94382
C         -3.08334       -0.55615        0.47410
C         -4.41377       -0.25011        0.14916
C         -2.80652       -1.68798        1.25674
C         -5.45051       -1.06693        0.60811
H         -4.64756        0.61449       -0.47436
C         -3.84511       -2.50245        1.71353
H         -1.77469       -1.95617        1.49048
C         -5.16886       -2.19214        1.39097
H         -6.48381       -0.82778        0.34368
H         -3.60544       -3.39511        2.29477
H         -5.98250       -2.83436        1.73777
C         -1.60531        1.78135        1.22498
C         -1.10998        3.06327        0.93378
C         -1.92829        1.46834        2.55643
C         -0.92702        4.00455        1.94867
H         -0.85132        3.33073       -0.08879
C         -1.75220        2.41387        3.56931
H         -2.30714        0.47751        2.81192
C         -1.24534        3.68240        3.27165
H         -0.52715        4.99061        1.69972
H         -2.00616        2.15161        4.59935
H         -1.10067        4.41768        4.06726
H         -1.10883       -1.69260       -1.09629
C          1.18260       -2.55703       -1.33495
Al        -0.54377       -3.39970       -1.29684
H          2.07387       -2.78128       -0.73767
C         -1.60821       -3.87157       -2.88065
Cl        -1.00811       -4.50099        0.52212
H         -1.39953       -4.90160       -3.21790
H         -2.68828       -3.80941       -2.66452
H         -1.39440       -3.19375       -3.72545
H          1.49527       -2.24962       -2.34567
45
TS0-2b-1-PhH	Energy: -2087573.3257391
Ni         1.03162       -0.90410       -0.56433
P         -0.92636       -0.14540       -1.20808
C         -1.46431        1.57706       -0.89108
C         -1.22076        2.50690       -1.91686
C         -2.06514        2.02132        0.30302
C         -1.57210        3.85176       -1.75734
H         -0.75201        2.17397       -2.84660
C         -2.42786        3.35948        0.45354
H         -2.22619        1.32023        1.12362
C         -2.18043        4.27806       -0.57472
H         -1.37182        4.56437       -2.56126
H         -2.89170        3.69232        1.38552
H         -2.45844        5.32760       -0.44896
C         -2.24161       -1.26471       -0.61596
C         -3.55442       -0.86862       -0.30434
C         -1.92592       -2.63967       -0.57596
C         -4.51258       -1.82014        0.05718
H         -3.83696        0.18410       -0.35102
C         -2.88114       -3.58503       -0.20333
H         -0.91749       -2.97304       -0.84632
C         -4.18084       -3.17682        0.11759
H         -5.52879       -1.49511        0.29503
H         -2.61246       -4.64385       -0.17047
H         -4.93325       -3.91507        0.40532
C          0.27964       -0.05953        0.98137
C         -0.25359       -0.96709        1.90497
C          0.80383        1.16286        1.42037
C         -0.22450       -0.66621        3.27386
H         -0.70698       -1.90560        1.57745
C          0.82344        1.45831        2.78452
H          1.21448        1.87844        0.70833
C          0.30978        0.54662        3.71455
H         -0.63674       -1.38219        3.98990
H          1.25528        2.40408        3.12136
H          0.32550        0.78387        4.78117
H          2.37828       -1.78494       -0.44621
C          2.05172        0.40982       -1.63438
Al         3.57551       -0.52703       -0.81120
H          1.64512        1.41199       -1.42462
C          4.89334       -1.44084       -1.94274
Cl         4.26541        0.31273        1.04799
H          5.41704       -2.23733       -1.38757
H          4.42332       -1.90090       -2.82916
H          5.66151       -0.73382       -2.30117
H          1.82921        0.16062       -2.68794
64
TS0-2b'-PhMe-P	Energy: -2329820.6286260
P          0.75732        0.40746       -0.57359
C          1.72310       -0.76392       -1.60510
C          3.05399       -0.87841       -1.14075
C          3.91395       -1.81482       -1.72793
H          4.94266       -1.91838       -1.37508
C          3.45124       -2.61982       -2.77322
H          4.12463       -3.34653       -3.23475
C          2.13180       -2.50592       -3.22855
H          1.77895       -3.14186       -4.04419
C          1.26062       -1.58424       -2.63569
H          0.22426       -1.51774       -2.97043
C          3.37385        0.05359       -0.03859
C          2.27766        0.85632        0.35257
C          2.42601        1.83001        1.34166
H          1.58552        2.47386        1.60918
C          3.66884        1.98487        1.96889
H          3.79475        2.74816        2.74068
C          4.74831        1.16878        1.60931
H          5.71283        1.29138        2.10867
C          4.60787        0.20611        0.60421
H          5.46204       -0.41239        0.31868
Ni        -1.06233       -0.47081        0.31773
O          0.37206        1.68628       -1.46547
Al        -0.93721        2.82999       -1.03846
C         -0.69986        4.46941       -2.08225
Cl        -0.98516        3.13366        1.13853
H         -1.45946        5.23541       -1.84844
H          0.28991        4.91445       -1.88126
H         -0.75036        4.27332       -3.16825
C         -2.90044        2.24719       -1.50708
H         -3.81107        1.70341       -1.25304
H         -3.07077        3.25304       -1.06441
H         -2.85062        2.32531       -2.60527
C         -2.24903        0.18899       -0.94661
C         -2.16538       -0.37955       -2.25143
C         -3.17948       -0.33707       -0.00354
C         -2.92952       -1.48897       -2.56043
H         -1.47697        0.05476       -2.97903
C         -4.00062       -1.43986       -0.38433
H         -3.49168        0.27048        0.84744
C         -3.85610       -2.02784       -1.62575
H         -2.81685       -1.96091       -3.54080
H         -4.76413       -1.79872        0.31218
H         -4.47510       -2.88210       -1.90977
C         -0.26909        0.00822        2.83550
C         -1.61627       -0.05357        2.78657
C         -2.47120       -1.26446        3.08117
C         -1.95752       -2.60819        2.49766
C         -1.25182       -2.54004        1.15270
C          0.09018       -2.31853        0.97543
C          1.11219       -2.01979        2.04833
C          0.64604       -1.12573        3.22695
H          0.18839        0.97344        2.61501
H         -2.13683        0.88463        2.57186
H         -2.59500       -1.37894        4.17441
H         -3.48149       -1.07328        2.69107
H         -1.27984       -3.08836        3.21994
H         -2.81809       -3.28806        2.39924
H         -1.80071       -2.95035        0.29840
H          0.51450       -2.59693        0.00553
H          1.98222       -1.55264        1.56769
H          1.48451       -2.97970        2.45472
H          0.15313       -1.74465        3.99142
H          1.54523       -0.70806        3.70628
44
TS0-2a-PhMe-P	Energy: -2134103.0388093
P         -0.68030       -0.58422        0.28247
C         -0.85916        1.13068        0.85455
C         -2.17110        1.59500        0.62648
C         -2.49680        2.91265        0.96397
H         -3.50394        3.29899        0.79242
C         -1.51811        3.73690        1.53181
H         -1.77120        4.76666        1.79655
C         -0.22174        3.26025        1.76436
H          0.53002        3.91635        2.20877
C          0.11929        1.94833        1.41665
H          1.13117        1.56913        1.57288
C         -3.06811        0.56555        0.04999
C         -2.43987       -0.68425       -0.16749
C         -3.15443       -1.77076       -0.67112
H         -2.66228       -2.72952       -0.83429
C         -4.51485       -1.61612       -0.96397
H         -5.08663       -2.46185       -1.35271
C         -5.14001       -0.38021       -0.76383
H         -6.20051       -0.26453       -1.00132
C         -4.42392        0.71106       -0.25866
H         -4.92706        1.66736       -0.10021
Ni         0.81625       -1.00479       -1.11492
O         -0.32790       -1.54852        1.52169
Al         1.37946       -2.01635        1.18488
C          1.91889       -3.83771        0.76247
Cl         2.71553       -0.82119        2.34372
H          2.26168       -4.34213        1.68244
H          1.09735       -4.42153        0.32188
H          2.76235       -3.84263        0.05241
C         -0.05894       -2.61117       -1.76121
H         -0.53789       -3.35609       -1.10654
H          0.82800       -3.11103       -2.21291
H         -0.76792       -2.36390       -2.57340
C          1.88676        0.56318       -1.04936
C          3.26999        0.62351       -0.78232
C          1.30944        1.66704       -1.71564
C          4.04133        1.72267       -1.17882
H          3.76047       -0.18812       -0.23952
C          2.07245        2.76901       -2.11422
H          0.23157        1.68189       -1.91505
C          3.44491        2.79874       -1.84397
H          5.11281        1.74207       -0.95868
H          1.59536        3.60939       -2.62715
H          4.04605        3.66186       -2.14316
78
TS0-2a-PhMe-1a	Energy: -2784210.8405724
P         -2.42147        0.43990       -0.18692
C         -1.90285       -0.23251        1.39513
C         -2.68146       -1.36876        1.68718
C         -2.27626       -2.22527        2.71905
H         -2.85180       -3.12249        2.95331
C         -1.11286       -1.92994        3.43589
H         -0.78832       -2.60351        4.23253
C         -0.36201       -0.77371        3.17194
H          0.49457       -0.51704        3.79601
C         -0.74828        0.09905        2.13054
H         -0.28664        1.08021        2.02935
C         -3.86691       -1.51710        0.80849
C         -3.91612       -0.57074       -0.24067
C         -4.94363       -0.56554       -1.17729
H         -4.95277        0.15959       -1.99460
C         -5.95940       -1.52327       -1.06360
H         -6.77480       -1.54178       -1.79009
C         -5.92268       -2.46418       -0.02929
H         -6.71467       -3.21325        0.04648
C         -4.88250       -2.46663        0.90952
H         -4.86696       -3.21317        1.70612
C         -2.77635        2.20459       -0.18081
C         -3.55703        2.75463        0.85033
H         -3.94048        2.11615        1.65105
C         -3.83441        4.12158        0.85020
H         -4.43682        4.55491        1.65199
C         -3.33748        4.93633       -0.17550
H         -3.55499        6.00739       -0.17153
C         -2.56193        4.38657       -1.20048
H         -2.16786        5.02385       -1.99541
C         -2.27670        3.01824       -1.20820
H         -1.65473        2.58029       -1.99045
Ni         1.03483       -0.86306        1.01197
O         -1.37247        0.17855       -1.30644
Al        -0.37125       -1.34818       -1.76371
C          0.08608       -1.53288       -3.67527
Cl        -2.03445       -2.82068       -1.60064
H          0.46648       -2.54624       -3.89707
H         -0.83394       -1.41597       -4.27547
H          0.83504       -0.80619       -4.03141
P          1.69928       -0.22184       -0.92883
C          3.29860       -1.05198       -1.25139
C          4.49733       -0.57052       -0.68977
C          3.33251       -2.23982       -2.00315
C          5.69731       -1.25527       -0.88739
H          4.48443        0.33832       -0.08579
C          4.53409       -2.93029       -2.18790
H          2.41736       -2.62463       -2.45644
C          5.71958       -2.43963       -1.63334
H          6.61861       -0.86777       -0.44434
H          4.54216       -3.85229       -2.77507
H          6.65945       -2.97788       -1.78154
C          1.97350        1.56404       -1.20843
C          2.99488        2.06738       -2.03472
C          1.04701        2.47236       -0.66550
C          3.08997        3.43800       -2.29233
H          3.72137        1.38527       -2.48092
C          1.13916        3.83968       -0.92592
H          0.24375        2.09596       -0.03213
C          2.16656        4.33074       -1.73898
H          3.89402        3.81021       -2.93302
H          0.40574        4.52234       -0.48899
H          2.24698        5.40208       -1.94012
C          0.43842       -2.67843        0.30721
H          1.29724       -3.05593        0.91065
H          0.60993       -3.18713       -0.66201
H         -0.48722       -3.11138        0.71360
C          2.31144        0.22463        1.91288
C          2.33891        1.57414        2.30366
C          3.35722       -0.59720        2.38751
C          3.34332        2.08085        3.13794
H          1.57275        2.26708        1.94460
C          4.36123       -0.10434        3.22946
H          3.41367       -1.64784        2.07746
C          4.35884        1.24214        3.60827
H          3.33359        3.13863        3.41844
H          5.15564       -0.77136        3.57802
H          5.14598        1.63613        4.25693
45
TS0-2a-PhH	Energy: -2087601.8420221
Ni         0.54289        0.48192       -0.09999
Al        -1.25370        2.31811       -0.01741
C         -0.51433        3.63731        1.23584
Cl        -3.37518        2.35930       -0.38702
H         -1.01961        3.58460        2.21511
H          0.56599        3.47880        1.40838
H         -0.63419        4.66906        0.86100
P         -1.37374        0.04776        1.29219
C          0.23102       -0.81338        1.51188
C          0.48924       -2.18768        1.23645
C          1.31838       -0.01272        1.96923
C          1.75998       -2.71321        1.40231
H         -0.32569       -2.82423        0.88795
C          2.60095       -0.57298        2.14925
H          1.13900        1.00959        2.31991
C          2.82658       -1.90712        1.85332
H          1.93759       -3.76874        1.17988
H          3.41407        0.06008        2.51063
H          3.82366       -2.33698        1.97076
C         -2.36263       -1.07294        0.20812
C         -1.89803       -1.62902       -0.99974
C         -3.69508       -1.31242        0.58527
C         -2.73322       -2.41799       -1.79176
H         -0.87446       -1.43355       -1.32870
C         -4.53470       -2.09708       -0.21103
H         -4.08103       -0.87041        1.50737
C         -4.05554       -2.65469       -1.39892
H         -2.35456       -2.83948       -2.72671
H         -5.56904       -2.26900        0.09759
H         -4.71201       -3.26607       -2.02338
H          1.09841        0.87652       -1.51925
C         -0.18992        1.66636       -1.55210
H         -0.78652        1.12024       -2.30077
H          0.46912        2.39186       -2.05675
C          2.27356        0.36692       -1.04035
C          3.24523        1.35533       -0.81331
C          2.67421       -0.90915       -1.46910
C          4.60200        1.05759       -0.96006
H          2.93186        2.35827       -0.50994
C          4.03145       -1.20522       -1.62227
H          1.92136       -1.67375       -1.67475
C          4.99542       -0.22554       -1.35995
H          5.35493        1.82625       -0.76659
H          4.33813       -2.20270       -1.94823
H          6.05675       -0.45829       -1.47956
79
TS0-2a-CH4	Energy: -2737713.7164471
Ni        -0.21307       -0.69158       -0.34212
Al         0.21253       -3.06140       -0.05747
C          1.85050       -3.98075        0.50002
Cl        -1.29003       -4.29877       -1.05169
H          1.60693       -4.92000        1.02641
H          2.48818       -4.23453       -0.36303
H          2.45180       -3.35871        1.18280
P          1.91503        0.31565        0.01120
C          3.07363       -0.54736        1.14719
C          2.74414       -0.61024        2.51048
C          4.24309       -1.17826        0.69364
C          3.57079       -1.29238        3.40835
H          1.83092       -0.12718        2.86705
C          5.06600       -1.86246        1.59023
H          4.49614       -1.15277       -0.36875
C          4.73081       -1.92226        2.94786
H          3.30296       -1.34079        4.46690
H          5.96790       -2.36152        1.22691
H          5.37158       -2.46710        3.64581
C          2.73573        1.92183       -0.34666
C          2.25959        2.69401       -1.42455
C          3.74138        2.45701        0.47544
C          2.78522        3.96159       -1.67791
H          1.47593        2.29696       -2.07436
C          4.25928        3.73205        0.22397
H          4.12722        1.87435        1.31512
C          3.78564        4.48801       -0.85164
H          2.41119        4.54151       -2.52605
H          5.04288        4.13314        0.87227
H          4.19470        5.48223       -1.04819
C         -0.73818       -2.76481        1.89563
H         -0.85574       -3.86063        1.95348
H         -1.70109       -2.30342        2.15122
H          0.05314       -2.42308        2.57820
C          2.00268       -0.63755       -1.56214
C          2.83795       -0.36422       -2.65335
C          0.98452       -1.63642       -1.61413
C          2.70180       -1.11086       -3.82709
H         -0.76789       -1.73673        0.64443
C          0.86068       -2.34657       -2.82914
C          1.71117       -2.09382       -3.91166
H          3.36067       -0.91770       -4.67804
H          0.08188       -3.10388       -2.94078
H          1.58310       -2.65962       -4.83868
P         -1.92977        0.48583        0.22099
C         -3.56195       -0.36115        0.26880
C         -4.69612        0.16678        0.90881
C         -3.65217       -1.60233       -0.38033
C         -5.90208       -0.53753        0.89001
H         -4.63971        1.12363        1.43166
C         -4.86012       -2.30531       -0.39629
H         -2.76964       -2.02823       -0.86166
C         -5.98632       -1.77404        0.23769
H         -6.77966       -0.12274        1.39283
H         -4.90469       -3.27664       -0.89468
H         -6.93034       -2.32533        0.23281
C         -2.13106        1.82932       -1.01916
C         -3.13582        1.80673       -1.99855
C         -1.16561        2.85224       -1.04780
C         -3.17784        2.79804       -2.98457
H         -3.88794        1.01466       -1.99120
C         -1.21218        3.84018       -2.03221
H         -0.37322        2.87488       -0.29598
C         -2.21879        3.81512       -3.00461
H         -3.96581        2.77312       -3.74168
H         -0.45461        4.62812       -2.03981
H         -2.25477        4.58745       -3.77714
C         -1.81952        1.39542        1.81947
C         -2.47197        2.61443        2.06657
C         -1.02239        0.83042        2.82737
C         -2.34192        3.24385        3.30798
H         -3.07018        3.08359        1.28168
C         -0.89865        1.45599        4.07016
H         -0.48974       -0.09860        2.62024
C         -1.55941        2.66448        4.31260
H         -2.85077        4.19401        3.48999
H         -0.27736        1.00324        4.84729
H         -1.45821        3.16007        5.28152
H          3.58351        0.43243       -2.58928
79
TS0-2a-3-PhH	Energy: -2737681.3574843
Ni         0.47108        1.19865        0.00350
Al        -4.34493        0.83003        0.36766
C         -5.08145       -0.01777        1.96470
Cl        -5.69059        1.92948       -0.88653
H         -5.90380       -0.70526        1.70427
H         -4.32071       -0.58552        2.52416
H         -5.50055        0.74430        2.64505
P         -1.56423        0.61034        0.18478
C         -1.43124       -0.40221        1.72526
C         -1.06011       -1.75604        1.60620
C         -1.47386        0.17327        3.00689
C         -0.77271       -2.51783        2.73889
H         -0.97444       -2.21530        0.62043
C         -1.17927       -0.59162        4.13990
H         -1.71839        1.22920        3.13196
C         -0.83341       -1.94008        4.01163
H         -0.48219       -3.56461        2.62193
H         -1.21622       -0.12604        5.12810
H         -0.60051       -2.53518        4.89796
C         -2.99365       -0.33589       -0.81313
C         -3.06177        0.07705       -2.19051
C         -3.45164       -1.66694       -0.53891
C         -3.59671       -0.73461       -3.17387
H         -2.68102        1.06650       -2.46330
C         -3.96831       -2.48615       -1.54531
H         -3.42244       -2.04481        0.48434
C         -4.05169       -2.03224       -2.86299
H         -3.65217       -0.36886       -4.20236
H         -4.31566       -3.49056       -1.28895
H         -4.45936       -2.67536       -3.64613
C          0.16495        2.98074        0.62588
C          1.27916        3.02905        1.50282
C          0.21242        3.82376       -0.51201
C          2.36322        3.89570        1.27069
H          1.28983        2.41585        2.41055
C          1.28236        4.69085       -0.74928
H         -0.61551        3.79336       -1.23165
C          2.36307        4.72567        0.14765
H          3.20981        3.91354        1.96386
H          1.28703        5.33480       -1.63408
H          3.20539        5.39840       -0.03733
H         -1.48311        2.66852        0.96249
C         -2.57281        2.10282        0.75457
H         -3.07455        2.21446        1.73144
H         -2.96123        2.75138       -0.04495
P          1.88746       -0.39775       -0.35879
C          1.21496       -1.97867       -1.03217
C          0.15832       -1.86342       -1.95324
C          1.61784       -3.25581       -0.61428
C         -0.47926       -2.99947       -2.45204
H         -0.18823       -0.86886       -2.24703
C          0.97222       -4.39548       -1.10866
H          2.42490       -3.36451        0.11318
C         -0.07571       -4.27052       -2.02552
H         -1.31179       -2.88830       -3.14998
H          1.28761       -5.38570       -0.76903
H         -0.58469       -5.16182       -2.40154
C          3.17957        0.09942       -1.57336
C          3.53171        1.46100       -1.58115
C          3.80446       -0.78068       -2.47004
C          4.51234        1.92842       -2.45800
H          3.02340        2.15233       -0.90206
C          4.78113       -0.30677       -3.35229
H          3.52327       -1.83681       -2.48482
C          5.13914        1.04536       -3.34467
H          4.77788        2.98866       -2.45462
H          5.26249       -0.99670       -4.05057
H          5.90150        1.41278       -4.03669
C          2.86008       -0.92219        1.11884
C          4.15838       -1.45321        1.04561
C          2.25858       -0.75672        2.37726
C          4.83277       -1.83018        2.21083
H          4.64931       -1.56594        0.07607
C          2.93025       -1.14197        3.53968
H          1.26005       -0.32029        2.44069
C          4.21875       -1.67969        3.45910
H          5.84415       -2.23979        2.14359
H          2.44399       -1.01409        4.51002
H          4.74888       -1.97385        4.36878
79
TS0-2a-2-PhH	Energy: -2737697.8924153
Ni         0.02945       -0.44194        0.25933
Al         0.07674        0.34285        2.40636
C         -0.30990        2.24045        2.78269
Cl         1.48870       -0.27242        3.93349
H         -0.65289        2.34874        3.82695
H          0.64070        2.79547        2.69770
H         -1.04365        2.72937        2.12709
P         -2.10695       -0.06218        0.67315
C         -3.36287       -1.10748       -0.18062
C         -4.64395       -1.33436        0.34471
C         -3.01118       -1.67268       -1.41464
C         -5.56065       -2.12012       -0.35844
H         -4.92783       -0.89461        1.30490
C         -3.93207       -2.45063       -2.12160
H         -2.00465       -1.51518       -1.80614
C         -5.20671       -2.67715       -1.59348
H         -6.55624       -2.29756        0.05669
H         -3.64729       -2.88691       -3.08257
H         -5.92635       -3.29094       -2.14148
C         -2.90161        1.59065        0.52647
C         -3.72757        2.16615        1.50327
C         -2.65505        2.30072       -0.66119
C         -4.28001        3.43512        1.30424
H         -3.93523        1.63049        2.43211
C         -3.21278        3.56512       -0.86307
H         -2.01191        1.85865       -1.42757
C         -4.02234        4.13858        0.12363
H         -4.91316        3.87712        2.07788
H         -3.00765        4.10714       -1.78993
H         -4.45207        5.13207       -0.02752
C         -2.05991       -0.55211        2.46547
H         -2.67183       -1.44422        2.67020
H         -2.37175        0.23215        3.17252
H         -0.90038       -1.31966        2.34530
C          0.07457       -2.22003        1.45738
C         -0.77934       -3.15882        0.82554
C          1.44185       -2.59044        1.51747
C         -0.31245       -4.34575        0.25164
H         -1.85419       -2.96801        0.77317
C          1.92765       -3.77040        0.94228
H          2.15501       -1.93969        2.02232
C          1.05236       -4.65033        0.29654
H         -1.01488       -5.03000       -0.23365
H          2.99656       -3.99703        0.99446
H          1.42874       -5.57156       -0.15733
P          1.79626        0.52327       -0.40833
C          3.51499       -0.08688       -0.25165
C          4.26429       -0.52477       -1.35593
C          4.08091       -0.14042        1.03397
C          5.56439       -1.00634       -1.17589
H          3.82685       -0.49827       -2.35688
C          5.38315       -0.61477        1.20753
H          3.49677        0.16720        1.90586
C          6.12583       -1.04977        0.10433
H          6.13993       -1.35051       -2.03916
H          5.81318       -0.65626        2.21132
H          7.14138       -1.42938        0.24347
C          1.93934        2.31889       -0.73969
C          3.09806        2.92535       -1.25104
C          0.80540        3.10455       -0.47835
C          3.11151        4.29951       -1.50643
H          3.98987        2.32573       -1.44741
C          0.81831        4.47536       -0.74372
H         -0.08386        2.63163       -0.05948
C          1.97302        5.07497       -1.25737
H          4.01641        4.76790       -1.90218
H         -0.07343        5.07236       -0.53642
H          1.99022        6.14956       -1.45709
C          1.09665       -0.22220       -1.93735
C          0.50342        0.53568       -2.97221
C          0.97240       -1.63195       -1.96452
C         -0.18757       -0.09857       -4.00210
H          0.58566        1.62475       -2.95951
C          0.26798       -2.25583       -3.00348
H          1.45460       -2.24974       -1.20439
C         -0.31247       -1.49707       -4.01963
H         -0.63628        0.49933       -4.79964
H          0.17615       -3.34439       -3.00058
H         -0.86223       -1.98693       -4.82719
45
TS0-2a-1-PhH	Energy: -2087577.9367665
Ni         1.27000        0.52742       -0.31713
Al        -0.31155       -1.90599        1.04763
C          0.77381       -3.53823        0.98794
Cl        -2.24195       -1.98317        1.98687
H          1.38973       -3.62661        1.90083
H          0.15600       -4.44882        0.92097
H          1.46918       -3.54288        0.12949
H          1.88668        0.23807        1.07792
C          0.62966       -0.19925        1.46279
H         -0.02647        0.60764        1.82656
H          1.26333       -0.50332        2.32339
C         -1.57276       -0.61846       -1.33086
C         -2.98152       -0.68184       -1.30921
C         -0.86642       -1.85276       -1.35981
C         -3.64441       -1.90687       -1.32482
H         -3.56107        0.24278       -1.27576
C         -1.54747       -3.08601       -1.42489
H          0.22229       -1.83823       -1.49224
C         -2.93715       -3.11738       -1.38853
H         -4.73705       -1.92218       -1.29128
H         -0.97194       -4.01292       -1.47670
H         -3.47100       -4.06961       -1.40300
C         -1.59493        2.14348       -0.42330
C         -2.34402        1.79445        0.72036
C         -1.51395        3.50357       -0.77897
C         -2.99058        2.77728        1.47334
H         -2.42298        0.75069        1.03298
C         -2.15166        4.48555       -0.01551
H         -0.94822        3.79364       -1.66928
C         -2.89566        4.12616        1.11223
H         -3.56616        2.48451        2.35571
H         -2.07490        5.53573       -0.31021
H         -3.40094        4.89213        1.70611
P         -0.61463        0.93721       -1.40601
C          3.13672        0.33458        0.16505
C          3.87169        1.52834        0.03977
C          3.81912       -0.89445        0.16176
C          5.25664        1.48842       -0.15038
H          3.35971        2.49523        0.08614
C          5.20476       -0.93367       -0.02343
H          3.25919       -1.82390        0.30172
C          5.92220        0.25741       -0.18424
H          5.81979        2.41901       -0.26240
H          5.72713       -1.89414       -0.03876
H          7.00592        0.22708       -0.32419
44
TS0-2a'-PhMe-P	Energy: -2134104.0754424
P          2.22204        0.74546       -1.66997
C          1.10112       -0.74124       -1.50602
C          1.50392       -1.64338       -0.48109
C          0.72945       -2.79018       -0.19447
H          1.03855       -3.49014        0.58312
C         -0.49470       -2.95773       -0.84304
H         -1.15012       -3.78589       -0.56826
C         -0.92132       -2.04133       -1.83662
H         -1.89359       -2.17791       -2.31001
C         -0.09597       -0.96566       -2.21394
H         -0.40972       -0.28056       -3.00321
C          2.70331       -1.18433        0.23800
C          3.14931        0.08460       -0.19850
C          4.23255        0.69598        0.43519
H          4.58014        1.67942        0.10722
C          4.86585        0.04809        1.50303
H          5.70517        0.53000        2.01063
C          4.43168       -1.21580        1.92345
H          4.93785       -1.71694        2.75200
C          3.35015       -1.83809        1.29387
H          3.01367       -2.82067        1.63347
Ni        -0.68538       -0.58887       -0.08537
O          1.26619        1.91537       -1.07579
Al        -0.34792        2.09067       -0.36483
C         -1.77401        2.34464       -1.68112
Cl        -0.35129        3.61045        1.15068
H         -2.76702        2.38962       -1.20867
H         -1.58396        3.32433       -2.15584
H         -1.80960        1.59140       -2.48427
C         -0.03416        0.37144        1.47080
H          0.16424       -0.55812        2.03499
H         -0.70579        0.99151        2.07456
H          0.94222        0.87382        1.36098
C         -2.47354       -0.47428        0.47152
C         -3.45734       -0.30684       -0.51760
C         -2.88736       -0.75001        1.78365
C         -4.81757       -0.41428       -0.20402
H         -3.17165       -0.07622       -1.54520
C         -4.24739       -0.86521        2.09734
H         -2.15139       -0.87943        2.57998
C         -5.21754       -0.69529        1.10566
H         -5.56567       -0.27263       -0.98934
H         -4.54736       -1.08513        3.12599
H         -6.27927       -0.77615        1.35266
44
TS0-1c-PhH	Energy: -1141059.2092277
Al        -0.75383        2.35396        0.67020
C         -1.97922        3.23591       -0.58752
C          1.20900        2.76761        0.49698
Cl        -1.28824        2.38103        2.77050
H         -1.58927        3.21002       -1.62121
H         -2.96799        2.74634       -0.59236
H         -2.13998        4.29564       -0.32407
H          1.61391        3.50431       -0.21343
H          1.89782        2.65398        1.34823
H          1.49613        1.65686       -0.22135
P         -0.46409        0.04164       -0.12131
C          2.11550        0.89738       -1.02309
C          2.13991        1.27420       -2.36222
C          3.03268        0.01471       -0.46570
C          3.10348        0.69006       -3.19218
H          1.41376        1.98654       -2.75972
C          3.99087       -0.55820       -1.31302
H          2.99299       -0.24546        0.59378
C          4.02528       -0.22665       -2.67105
H          3.12816        0.95255       -4.25325
H          4.71276       -1.26744       -0.89941
H          4.77535       -0.67772       -3.32499
C         -1.94962       -0.80428       -0.73730
C         -2.45032       -2.01891       -0.22324
C         -2.64643       -0.18447       -1.79928
C         -3.60654       -2.59032       -0.75699
H         -1.94064       -2.51073        0.60726
C         -3.80473       -0.75723       -2.32321
H         -2.27657        0.75750       -2.21265
C         -4.28846       -1.96512       -1.80691
H         -3.98387       -3.52887       -0.34230
H         -4.33211       -0.25980       -3.14128
H         -5.19474       -2.41557       -2.21927
C          0.34867       -1.09809        1.04609
C          0.70305       -0.69953        2.34975
C          0.79207       -2.35535        0.58055
C          1.47808       -1.53729        3.16001
H          0.35158        0.25444        2.74736
C          1.55322       -3.19109        1.39741
H          0.54880       -2.67135       -0.43716
C          1.90418       -2.78240        2.69025
H          1.73905       -1.21409        4.17115
H          1.88533       -4.16165        1.01951
H          2.50661       -3.43452        3.32778
44
TS0-1b-PhMe	Energy: -1141072.1220862
Al         1.16062       -2.17875       -0.54214
C          0.02887       -3.63939       -1.14478
C          1.08009       -1.76981        1.74553
Cl         3.24907       -2.21038       -0.97782
H         -0.09347       -3.59680       -2.24111
H          0.48352       -4.61521       -0.90372
H         -0.97561       -3.60991       -0.69413
H          2.08131       -1.30373        1.77262
H          0.80459       -2.03759        2.77286
H          1.15122       -2.82305        1.32442
P          0.12947       -0.05548       -0.32125
C         -0.29670       -0.60560        1.48146
C         -1.57929       -1.32205        1.55353
C         -0.16826        0.46128        2.47928
C         -2.40700       -1.20415        2.65680
H         -1.85799       -2.00673        0.74788
C         -1.03186        0.53870        3.56350
H          0.68356        1.14168        2.41677
C         -2.14597       -0.30367        3.70572
H         -3.31452       -1.81710        2.68414
H         -0.83935        1.31077        4.31666
H         -2.82079       -0.21529        4.55842
C         -1.40039        0.32092       -1.22056
C         -1.50555       -0.00418       -2.58363
C         -2.49734        0.89396       -0.54939
C         -2.68833        0.25897       -3.27759
H         -0.66126       -0.46380       -3.10538
C         -3.67812        1.15157       -1.25228
H         -2.43171        1.11679        0.51707
C         -3.77449        0.83842       -2.61141
H         -2.76360        0.00848       -4.33853
H         -4.52932        1.59491       -0.72982
H         -4.70101        1.04209       -3.15433
C          1.13978        1.45174       -0.26175
C          2.53511        1.39648       -0.43057
C          0.52571        2.68035        0.05095
C          3.30135        2.55621       -0.29130
H          3.02809        0.45409       -0.67479
C          1.30057        3.83335        0.18732
H         -0.55575        2.73798        0.18316
C          2.68785        3.77469        0.01786
H          4.38421        2.50525       -0.42892
H          0.81668        4.78280        0.42937
H          3.29080        4.67994        0.12460
43
TS0-1b-PhMe-P	Energy: -1187581.1919084
P         -0.04723        0.17307       -0.27167
C         -1.29412       -0.85454       -1.04417
C         -2.57451       -0.29512       -0.81520
C         -3.70472       -0.99529       -1.24509
H         -4.70523       -0.58992       -1.07969
C         -3.54786       -2.22952       -1.88758
H         -4.43297       -2.77446       -2.22512
C         -2.27672       -2.77891       -2.09527
H         -2.17517       -3.74785       -2.58913
C         -1.13487       -2.09356       -1.66424
H         -0.13960       -2.52024       -1.79938
C         -2.53859        1.00916       -0.11250
C         -1.22865        1.44939        0.20030
C         -1.00736        2.66585        0.84782
H          0.00644        2.99686        1.08565
C         -2.10553        3.46354        1.18668
H         -1.94868        4.42228        1.68606
C         -3.40522        3.03293        0.88846
H         -4.25792        3.65892        1.16243
C         -3.62719        1.81130        0.24265
H         -4.64681        1.49234        0.01592
C          0.82785       -0.69422        1.13442
C          1.47733       -1.92977        0.69482
H          2.08796       -1.91796       -0.21242
C          1.43432       -3.08178        1.47154
H          1.99091       -3.95579        1.11656
C          0.71469       -3.15949        2.67134
H          0.69492       -4.07474        3.26459
C         -0.01977       -2.02230        3.05504
H         -0.63383       -2.05785        3.96153
C         -0.02750       -0.85462        2.31123
H         -0.63447       -0.00601        2.63942
O          1.06908        0.70048       -1.25459
Al         2.71958        1.16320       -0.77285
C          2.18745        0.57826        1.45621
C          3.10945        3.05956       -0.65163
Cl         4.17147       -0.19628       -1.52158
H          1.98766        1.66575        1.53410
H          3.19919        0.35676        1.02136
H          2.35533        0.22596        2.47941
H          3.97155        3.25118        0.00900
H          3.36402        3.46619       -1.64537
H          2.25218        3.63864       -0.26833
78
TS0-1b-PhMe-1a	Energy: -2784188.5079120
P          2.72324       -0.24597        0.16192
C          1.66478       -0.25965       -1.28837
C          1.16785       -1.59878       -1.49286
C          0.32128       -1.85119       -2.59330
H         -0.10550       -2.84345       -2.74324
C         -0.01820       -0.79928       -3.47546
H         -0.70227       -0.99382       -4.30252
C          0.50080        0.50890       -3.28698
H          0.21756        1.31008       -3.97100
C          1.35010        0.79138       -2.19242
H          1.72466        1.80135       -2.02398
C          1.59536       -2.54736       -0.45174
C          2.45576       -1.97864        0.52499
C          2.92573       -2.72061        1.61257
H          3.57302       -2.25890        2.36230
C          2.54232       -4.05784        1.73193
H          2.89344       -4.65356        2.57713
C          1.69244       -4.63219        0.77130
H          1.38745       -5.67595        0.87806
C          1.21906       -3.88853       -0.31243
H          0.54464       -4.34854       -1.03719
C          4.43677        0.13058       -0.25788
C          5.34708       -0.89155       -0.57289
H          5.03619       -1.93785       -0.52329
C          6.65377       -0.56492       -0.94298
H          7.36464       -1.36009       -1.18002
C          7.05063        0.77482       -1.00765
H          8.07356        1.02682       -1.29823
C          6.14112        1.79357       -0.70041
H          6.45094        2.84002       -0.75241
C          4.83509        1.47889       -0.32198
H          4.12615        2.27726       -0.08739
Ni        -0.40848       -0.07908       -1.44982
O          2.32028        0.73084        1.31330
Al         1.37975        2.18114        1.81323
C          1.84665        2.84656        3.57934
C         -0.69955        1.27481        1.84255
Cl         1.48967        3.55021        0.13550
H          2.86276        3.27824        3.58309
H          1.15106        3.63569        3.91085
H          1.82123        2.04031        4.33223
H         -1.23621        2.23132        1.87960
H         -0.25110        0.97709        2.79633
H         -0.11218        1.13326        0.91652
P         -2.18302        0.16883       -0.26960
C         -1.80372       -0.05592        1.61171
C         -1.04751       -1.31676        1.79197
C         -2.94429        0.07438        2.53504
C         -1.29163       -2.17294        2.84944
H         -0.26053       -1.54133        1.07109
C         -3.14683       -0.81561        3.57178
H         -3.61130        0.93194        2.41447
C         -2.32949       -1.94935        3.77469
H         -0.66517       -3.06747        2.94140
H         -3.99368       -0.64013        4.24465
H         -2.51700       -2.64213        4.59667
C         -3.56750       -0.98899       -0.64116
C         -4.22576       -0.83005       -1.87569
C         -3.93771       -2.05841        0.19193
C         -5.23858       -1.70736       -2.26543
H         -3.94357       -0.00415       -2.53540
C         -4.95055       -2.93912       -0.20655
H         -3.44373       -2.20967        1.15088
C         -5.60444       -2.76889       -1.42923
H         -5.74374       -1.56318       -3.22449
H         -5.23050       -3.76372        0.45459
H         -6.39684       -3.45896       -1.73158
C         -2.98867        1.82131       -0.36817
C         -2.18754        2.91647       -0.73706
C         -4.33083        2.04848       -0.01417
C         -2.70505        4.21358       -0.72854
H         -1.14772        2.73974       -1.02443
C         -4.85122        3.34583       -0.01975
H         -4.96902        1.20654        0.26264
C         -4.04027        4.43112       -0.37084
H         -2.06275        5.05355       -1.00594
H         -5.89645        3.51093        0.25548
H         -4.45071        5.44441       -0.37041
106
TS0-1b'-PhMe-1a	Energy: -3029987.1754379
P         -2.45177        0.33665       -0.52857
C         -1.14109       -0.08388       -1.66666
C         -0.93482        1.07351       -2.54346
C         -0.29342        0.91437       -3.74568
H         -0.13377        1.77295       -4.40119
C          0.13607       -0.38564       -4.16226
H          0.66600       -0.49201       -5.11183
C         -0.17054       -1.50447       -3.41973
H          0.09921       -2.49582       -3.79421
C         -0.85986       -1.42418       -2.15904
H         -1.45848       -2.28526       -1.84691
C         -1.53886        2.30563       -2.01646
C         -2.44691        2.08674       -0.95189
C         -3.11541        3.13829       -0.32104
H         -3.80048        2.94669        0.50850
C         -2.86146        4.44375       -0.74699
H         -3.35940        5.28419       -0.25852
C         -1.94715        4.67732       -1.78708
H         -1.73631        5.70448       -2.09505
C         -1.28892        3.62383       -2.42398
H         -0.55732        3.82445       -3.20869
C         -3.99762       -0.50165       -0.94536
C         -4.48496       -0.41776       -2.26119
H         -3.94414        0.16525       -3.01187
C         -5.65691       -1.08997       -2.60718
H         -6.03927       -1.02607       -3.62873
C         -6.33756       -1.85077       -1.64748
H         -7.25304       -2.38044       -1.92312
C         -5.84715       -1.93894       -0.34179
H         -6.37183       -2.54000        0.40449
C         -4.67637       -1.26375        0.01710
H         -4.28357       -1.34111        1.03309
Ni         0.42844       -0.95068       -0.73691
O         -2.20645        0.05083        0.97969
Al        -1.89238        0.13023        2.73364
C         -2.56245        1.59060        3.82480
C          0.22888       -0.26108        2.87365
Cl        -2.68484       -1.80438        3.37236
H         -3.06945        2.34829        3.20504
H         -3.27999        1.21062        4.57135
H         -1.74295        2.11115        4.34429
H          1.24458       -0.61342        3.07452
H         -0.16408       -0.20931        3.91758
H         -0.19144       -1.11927        2.29733
C          0.99769       -2.89486       -0.19626
C          1.87297       -2.41159       -0.92727
C          0.22871       -3.75737        0.71895
C         -1.29034       -3.77434        0.49461
H          0.42429       -3.43096        1.75768
H          0.62911       -4.78469        0.64057
C         -2.01265       -4.73435        1.43994
H         -1.68232       -2.75275        0.63184
H         -1.49960       -4.05664       -0.55184
C         -3.52724       -4.74007        1.23848
H         -1.60913       -5.75406        1.29834
H         -1.78632       -4.44722        2.48067
H         -4.01893       -5.46883        1.90234
H         -3.94737       -3.74809        1.46214
H         -3.79566       -4.99501        0.19903
C          3.08819       -2.11387       -1.69722
C          4.23469       -3.10349       -1.43500
H          3.42185       -1.09476       -1.43810
H          2.83369       -2.08024       -2.77181
C          5.53295       -2.69393       -2.13297
H          4.40620       -3.15758       -0.34736
H          3.93012       -4.11484       -1.75762
C          6.69065       -3.65006       -1.84564
H          5.36082       -2.62895       -3.22306
H          5.80556       -1.67442       -1.80571
H          7.61488       -3.33421       -2.35532
H          6.90341       -3.69648       -0.76443
H          6.45670       -4.67463       -2.18080
P          1.57340        0.57656        0.51421
C          0.77115        1.34826        2.13303
C         -0.23777        2.33075        1.72156
C          1.69606        1.89244        3.13479
C         -0.37844        3.56953        2.33203
H         -0.82955        2.13254        0.83435
C          1.50793        3.12741        3.73036
H          2.55521        1.28472        3.43267
C          0.45752        3.99635        3.37123
H         -1.16054        4.23446        1.94966
H          2.22914        3.44046        4.49342
H          0.33229        4.96907        3.84882
C          2.02541        2.04354       -0.50132
C          2.20153        1.83370       -1.87884
C          2.20020        3.34102        0.01659
C          2.54752        2.88883       -2.72762
H          2.05277        0.83457       -2.29345
C          2.53434        4.39609       -0.83678
H          2.07986        3.53208        1.08230
C          2.70696        4.17639       -2.20827
H          2.67920        2.70267       -3.79684
H          2.66225        5.39918       -0.42172
H          2.96856        5.00744       -2.86911
C          3.21623       -0.02890        1.09285
C          3.31206       -1.29448        1.70514
C          4.39068        0.73730        0.97008
C          4.53506       -1.77657        2.17727
H          2.42811       -1.92523        1.79112
C          5.61607        0.24912        1.43235
H          4.35137        1.72264        0.50388
C          5.69550       -1.00879        2.03778
H          4.58132       -2.76298        2.64622
H          6.51505        0.86131        1.32164
H          6.65461       -1.38777        2.39972
79
TS0-1b-PhH	Energy: -2737734.6006901
Ni        -0.07537       -0.60209       -1.23841
Al        -1.61685       -2.77007       -1.40875
C         -3.48668       -2.96134       -0.85260
Cl        -0.31850       -4.08746       -0.26421
H         -4.17841       -2.35139       -1.45397
H         -3.78796       -4.01994       -0.94681
H         -3.62667       -2.68353        0.20553
P          1.85531       -0.11552       -0.28848
C          2.02140        0.49860        1.44723
C          1.43670       -0.28488        2.45691
C          2.61616        1.72077        1.79403
C          1.41222        0.15827        3.77916
H          0.98684       -1.24584        2.20103
C          2.59955        2.16151        3.12226
H          3.07495        2.34367        1.02425
C          1.98817        1.38999        4.11472
H          0.92997       -0.45407        4.54492
H          3.06133        3.11865        3.37942
H          1.96352        1.74395        5.14852
C          2.73893        1.18577       -1.25105
C          4.12103        1.18196       -1.49273
C          1.96028        2.24516       -1.74650
C          4.71344        2.22865       -2.20675
H          4.73995        0.35975       -1.12850
C          2.55550        3.29562       -2.44767
H          0.88257        2.24831       -1.57595
C          3.93468        3.28928       -2.68053
H          5.79040        2.21352       -2.39390
H          1.93528        4.11648       -2.81628
H          4.40187        4.10659       -3.23621
C          3.00733       -1.55868       -0.24768
C          2.74648       -2.66570       -1.06854
C          4.13172       -1.58540        0.59812
C          3.59979       -3.77209       -1.05844
H          1.85677       -2.66466       -1.69647
C          4.98704       -2.68940        0.60167
H          4.33716       -0.74330        1.26288
C          4.72291       -3.78540       -0.22783
H          3.37113       -4.63217       -1.69233
H          5.85908       -2.69730        1.26090
H          5.38783       -4.65310       -0.21676
H          0.86820       -0.91788       -2.27725
C         -0.80732       -1.68547       -2.76291
H         -0.09250       -2.16772       -3.44456
H         -1.52581       -1.11442       -3.37316
P         -1.69497        0.35758       -0.03588
C         -1.98111       -0.11265        1.72151
C         -1.66327       -1.42068        2.11829
C         -2.52229        0.77273        2.67045
C         -1.88430       -1.83888        3.43358
H         -1.22090       -2.12246        1.40878
C         -2.73148        0.35817        3.98765
H         -2.77606        1.79486        2.38149
C         -2.41390       -0.94949        4.37223
H         -1.63030       -2.86208        3.72097
H         -3.14613        1.05910        4.71667
H         -2.57936       -1.27271        5.40327
C         -1.26570        2.16017        0.04065
C         -1.61870        3.02855       -1.00763
C         -0.45072        2.65129        1.07465
C         -1.16054        4.34878       -1.02362
H         -2.25610        2.68052       -1.82115
C          0.00378        3.97196        1.05699
H         -0.16194        2.00408        1.90179
C         -0.34328        4.82486        0.00618
H         -1.44577        5.00719       -1.84815
H          0.64357        4.32494        1.86906
H          0.01920        5.85569       -0.01001
C         -3.39869        0.38942       -0.75808
C         -4.57397        0.29495        0.00289
C         -3.50242        0.46226       -2.15805
C         -5.82306        0.28428       -0.62400
H         -4.52277        0.21193        1.08919
C         -4.75135        0.46340       -2.78293
H         -2.59311        0.49655       -2.76062
C         -5.91684        0.37103       -2.01607
H         -6.72911        0.20060       -0.01835
H         -4.81176        0.52019       -3.87269
H         -6.89538        0.35734       -2.50269
45
TS0-1b-4-PhH	Energy: -2087600.5526659
Ni         1.00820        0.07901       -1.68635
Al         3.26659        0.46235       -0.85153
C          3.40112        2.04579        0.29600
Cl         4.24109       -1.29693       -0.08062
H          2.89616        1.86950        1.26184
H          4.45577        2.28436        0.52114
H          2.94137        2.93907       -0.15887
P         -0.60252       -0.02508       -0.19937
C         -0.55968       -1.52283        0.86308
C         -1.69444       -2.01643        1.52869
C          0.66963       -2.18569        1.00909
C         -1.59101       -3.14310        2.34886
H         -2.66255       -1.52611        1.40219
C          0.76967       -3.30828        1.83467
H          1.55040       -1.83179        0.47009
C         -0.35865       -3.78747        2.50678
H         -2.47782       -3.52213        2.86341
H          1.73471       -3.80966        1.94099
H         -0.28158       -4.66945        3.14791
C         -2.31561        0.00595       -0.86794
C         -2.51955       -0.64369       -2.09730
C         -3.39717        0.63357       -0.23101
C         -3.79281       -0.68788       -2.66889
H         -1.66646       -1.10739       -2.60205
C         -4.66984        0.59343       -0.80930
H         -3.24538        1.15962        0.71469
C         -4.87013       -0.06973       -2.02435
H         -3.94315       -1.19789       -3.62377
H         -5.50836        1.08500       -0.30919
H         -5.86595       -0.09799       -2.47404
C         -0.54553        1.39677        0.96697
C         -0.16608        2.63444        0.41945
C         -0.82275        1.31150        2.33941
C         -0.08547        3.77285        1.22199
H          0.08532        2.69594       -0.64473
C         -0.73452        2.45178        3.14491
H         -1.09783        0.35272        2.78417
C         -0.37040        3.68202        2.58889
H          0.21551        4.72780        0.78445
H         -0.94689        2.37618        4.21441
H         -0.29788        4.56927        3.22287
H          1.35024       -1.13189       -2.36716
C          2.57233        0.25006       -2.68582
H          2.33400        1.07526       -3.38970
H          3.15965       -0.51752       -3.21496
79
TS0-1b-3-PhH	Energy: -2737724.2495199
Ni        -0.13763       -0.84060       -0.37593
Al        -1.95761       -3.78089       -0.79751
C         -3.00425       -4.01878       -2.42974
Cl        -2.94959       -4.19513        1.05805
H         -3.51567       -4.99494       -2.47054
H         -3.78946       -3.24204       -2.46411
H         -2.38897       -3.91139       -3.33877
P         -1.49672        0.78795       -0.05825
C         -0.94508        2.54152       -0.25628
C          0.11856        2.98993        0.54944
C         -1.44072        3.39743       -1.25162
C          0.65792        4.26350        0.37785
H          0.53876        2.32959        1.31118
C         -0.89063        4.67224       -1.43129
H         -2.25910        3.07155       -1.89650
C          0.15626        5.10990       -0.61771
H          1.48852        4.58802        1.00902
H         -1.28650        5.32484       -2.21413
H          0.58819        6.10330       -0.76277
C         -2.15345        0.74760        1.67404
C         -2.37249       -0.52270        2.23787
C         -2.42507        1.88939        2.44489
C         -2.86361       -0.64899        3.53824
H         -2.15614       -1.41915        1.65359
C         -2.90577        1.76043        3.75253
H         -2.25432        2.88455        2.02898
C         -3.12709        0.49352        4.30188
H         -3.03425       -1.64649        3.95087
H         -3.11011        2.65713        4.34380
H         -3.50405        0.39703        5.32348
C         -3.04337        0.73518       -1.07322
C         -3.03721       -0.05006       -2.23610
C         -4.21630        1.42141       -0.71961
C         -4.17691       -0.14147       -3.04090
H         -2.13033       -0.60495       -2.49242
C         -5.35855        1.32484       -1.51871
H         -4.23946        2.02708        0.18975
C         -5.34067        0.54511       -2.68115
H         -4.15765       -0.75829       -3.94307
H         -6.26957        1.85580       -1.23024
H         -6.23694        0.46780       -3.30213
H         -1.25024       -1.76940       -0.55776
C         -0.24480       -2.92162       -0.62984
H          0.43608       -3.00419       -1.49442
H          0.28195       -3.18399        0.30326
P          1.98569       -0.35763       -0.12715
C          2.54016        1.22499       -0.89931
C          1.77876        1.69023       -1.98353
C          3.63680        1.98301       -0.46222
C          2.11485        2.87944       -2.63241
H          0.89700        1.12231       -2.29216
C          3.96712        3.17995       -1.10432
H          4.23153        1.64855        0.38991
C          3.20970        3.62833       -2.19138
H          1.50413        3.23481       -3.46546
H          4.81886        3.76727       -0.75097
H          3.46558        4.56860       -2.68659
C          2.49521       -0.22838        1.64429
C          3.82196       -0.37686        2.08433
C          1.48813        0.01500        2.59367
C          4.13460       -0.25377        3.44093
H          4.61246       -0.60485        1.36516
C          1.80152        0.14046        3.94993
H          0.44930        0.09055        2.26723
C          3.12672        0.01071        4.37548
H          5.17029       -0.37006        3.77116
H          1.00247        0.32849        4.67150
H          3.37466        0.10360        5.43609
C          3.19151       -1.58214       -0.79716
C          3.96196       -1.34307       -1.94644
C          3.24402       -2.85560       -0.19935
C          4.77209       -2.35117       -2.47992
H          3.93391       -0.36293       -2.42752
C          4.05806       -3.85786       -0.72945
H          2.65165       -3.05920        0.69607
C          4.82440       -3.60945       -1.87402
H          5.36930       -2.14772       -3.37283
H          4.09280       -4.83876       -0.24806
H          5.46004       -4.39489       -2.29088
79
TS0-1b-2-PhH	Energy: -2737729.9259580
Ni         0.11895       -0.84147       -0.73524
Al         2.86999       -2.60795       -0.44325
C          2.65304       -2.77910        1.49815
Cl         4.58726       -3.64096       -1.22733
H          2.02612       -1.97531        1.91723
H          2.13972       -3.73397        1.71879
H          3.61106       -2.79836        2.04372
P         -1.96229       -0.62455       -0.17576
C         -2.70724        1.06650       -0.05304
C         -2.19271        1.96105        0.90372
C         -3.65596        1.54151       -0.97247
C         -2.62010        3.28742        0.94648
H         -1.43909        1.62249        1.61691
C         -4.07807        2.87532       -0.93451
H         -4.06720        0.87193       -1.73005
C         -3.56284        3.75177        0.02261
H         -2.19942        3.96612        1.69227
H         -4.81397        3.22844       -1.66189
H         -3.88758        4.79501        0.04608
C         -2.29422       -1.36736        1.48725
C         -1.52369       -2.49205        1.83596
C         -3.21228       -0.85595        2.41769
C         -1.67267       -3.09594        3.08560
H         -0.79084       -2.87432        1.11991
C         -3.35629       -1.45906        3.67194
H         -3.80870        0.02478        2.17001
C         -2.58829       -2.57801        4.00896
H         -1.06288       -3.96551        3.34358
H         -4.07185       -1.04963        4.38999
H         -2.70012       -3.04417        4.99133
C         -3.18259       -1.48879       -1.26384
C         -2.78901       -1.80744       -2.57163
C         -4.48367       -1.80836       -0.84273
C         -3.68494       -2.42090       -3.45265
H         -1.76507       -1.58353       -2.88250
C         -5.37514       -2.43203       -1.71905
H         -4.80181       -1.57214        0.17556
C         -4.97875       -2.73568       -3.02688
H         -3.36713       -2.66267       -4.47022
H         -6.38345       -2.68402       -1.37999
H         -5.67779       -3.22385       -3.71107
H         -0.09493       -2.13915       -1.37225
C          1.50590       -2.00553       -1.69410
H          1.92615       -1.25510       -2.39439
H          1.27327       -2.88015       -2.32973
P          1.30445        0.90226       -0.06510
C          0.69593        2.53940       -0.66801
C         -0.21491        2.50865       -1.73668
C          1.05420        3.77875       -0.11572
C         -0.74762        3.69122       -2.25381
H         -0.52652        1.54197       -2.14043
C          0.51488        4.96166       -0.62772
H          1.74446        3.82879        0.72737
C         -0.38470        4.92085       -1.69821
H         -1.46531        3.64802       -3.07617
H          0.79612        5.92083       -0.18498
H         -0.81050        5.84754       -2.09155
C          1.56963        1.10581        1.75087
C          2.58912        1.89763        2.30943
C          0.71725        0.39752        2.61240
C          2.72607        2.00096        3.69594
H          3.29642        2.41743        1.65899
C          0.85136        0.50167        3.99984
H         -0.04540       -0.25604        2.18993
C          1.85346        1.30888        4.54428
H          3.52282        2.61971        4.11703
H          0.17576       -0.06160        4.64825
H          1.96574        1.38999        5.62854
C          3.02991        0.82520       -0.71376
C          3.32542        1.31037       -1.99751
C          4.00910        0.06504       -0.03933
C          4.56793        1.05601       -2.58567
H          2.57761        1.88943       -2.54495
C          5.25321       -0.18666       -0.63322
H          3.82144       -0.28869        0.97748
C          5.53473        0.30512       -1.90978
H          4.77954        1.44470       -3.58529
H          5.99489       -0.78346       -0.09820
H          6.49941        0.09710       -2.37783
79
TS0-1b-1-PhH	Energy: -2737732.7821552
Ni        -0.01364        0.54217       -1.15330
Al         0.04431        3.08659       -1.18457
C         -1.47464        4.25758       -1.58226
Cl         1.08731        3.54827        0.65356
H         -1.71504        4.94591       -0.75755
H         -1.26961        4.86298       -2.48367
H         -2.37771        3.65820       -1.79009
P         -1.82370       -0.18413       -0.17028
C         -1.82004       -1.04368        1.47286
C         -0.93251       -2.12264        1.62806
C         -2.62944       -0.67771        2.55909
C         -0.84976       -2.81354        2.83596
H         -0.28527       -2.41874        0.80117
C         -2.54106       -1.36644        3.77454
H         -3.33371        0.15043        2.46644
C         -1.65106       -2.43282        3.91770
H         -0.14103       -3.63841        2.93833
H         -3.17453       -1.06391        4.61267
H         -1.57662       -2.96362        4.87019
C         -2.78950       -1.39249       -1.18499
C         -2.44023       -1.57071       -2.53293
C         -3.84733       -2.14618       -0.64793
C         -3.13825       -2.48083       -3.33325
H         -1.61444       -0.98720       -2.94750
C         -4.54623       -3.05198       -1.44884
H         -4.12210       -2.02672        0.40273
C         -4.19277       -3.22186       -2.79287
H         -2.85473       -2.61049       -4.38092
H         -5.36859       -3.63174       -1.02150
H         -4.73849       -3.93494       -3.41637
C         -2.99285        1.21686        0.10767
C         -2.60271        2.23646        0.99717
C         -4.19332        1.36222       -0.60324
C         -3.40442        3.36256        1.18491
H         -1.65959        2.15805        1.54361
C         -4.98948        2.49860       -0.42168
H         -4.51014        0.58870       -1.30563
C         -4.60132        3.49847        0.47377
H         -3.08094        4.14512        1.87551
H         -5.91996        2.60043       -0.98635
H         -5.22378        4.38615        0.61045
H         -0.65648        0.95378       -2.39364
C          0.65724        1.80728       -2.52102
H          0.19015        2.12346       -3.46982
H          1.70885        1.54924       -2.72019
P          1.85912       -0.21749       -0.16602
C          1.86245       -0.45692        1.66477
C          1.03420        0.39145        2.41574
C          2.60001       -1.44930        2.32863
C          0.94716        0.25808        3.80250
H          0.45315        1.15620        1.90017
C          2.50659       -1.58863        3.71592
H          3.23920       -2.13122        1.76571
C          1.67982       -0.73673        4.45543
H          0.28987        0.92112        4.36980
H          3.07899       -2.37126        4.22094
H          1.60104       -0.85410        5.53929
C          2.24443       -1.89287       -0.85092
C          3.52836       -2.46511       -0.81519
C          1.19866       -2.61889       -1.44656
C          3.75031       -3.74239       -1.33676
H          4.36323       -1.90238       -0.39133
C          1.41967       -3.89756       -1.96570
H          0.20380       -2.17327       -1.51341
C          2.69605       -4.46401       -1.90793
H          4.75358       -4.17504       -1.30055
H          0.59129       -4.44442       -2.42313
H          2.87320       -5.46239       -2.31618
C          3.41804        0.71231       -0.47282
C          3.96701        1.56477        0.49796
C          4.00015        0.67645       -1.75324
C          5.08086        2.35338        0.19832
H          3.51797        1.62242        1.49060
C          5.11571        1.46349       -2.04889
H          3.58864        0.01664       -2.52128
C          5.65923        2.30541       -1.07335
H          5.49573        3.01251        0.96519
H          5.55990        1.41970       -3.04676
H          6.53024        2.92382       -1.30499
69
TS0-1a-PhMe	Energy: -2246695.0507982
Ni        -0.46425       -0.18262       -0.94737
P         -2.74112       -0.03095       -1.54006
C         -1.72238       -1.56847       -1.65368
C         -1.16718       -2.28275       -0.54298
C         -1.34738       -1.99987       -2.96604
C         -0.38033       -3.43931       -0.76631
H         -1.53364       -2.10350        0.47073
C         -0.54413       -3.11355       -3.15617
H         -1.73448       -1.45358       -3.83108
C         -0.06518       -3.85141       -2.05041
H         -0.01360       -4.00231        0.09600
H         -0.29578       -3.43239       -4.17212
H          0.55407       -4.73729       -2.20972
C         -3.50879       -0.07933        0.14103
C         -4.91197       -0.17867        0.16927
C         -2.81917       -0.00639        1.36500
C         -5.60240       -0.22763        1.38384
H         -5.46837       -0.21975       -0.77165
C         -3.50785       -0.04977        2.57917
H         -1.73326        0.08757        1.36971
C         -4.90162       -0.16455        2.59228
H         -6.69242       -0.31156        1.38530
H         -2.94411        0.00178        3.51361
H         -5.44129       -0.20100        3.54229
C         -1.32673        1.51801       -1.46273
C         -1.52303        2.57913       -0.54534
C         -0.83538        1.85792       -2.75204
C         -1.20206        3.89437       -0.88403
H         -1.91922        2.36354        0.44893
C         -0.49762        3.17075       -3.07905
H         -0.72968        1.07570       -3.51047
C         -0.68305        4.20143       -2.14766
H         -1.34954        4.68974       -0.14791
H         -0.10135        3.39548       -4.07347
H         -0.43476        5.23335       -2.40751
P          1.29559        0.03604        0.31080
C          2.65153       -1.14393       -0.11369
C          3.75303       -1.39454        0.72207
C          2.56231       -1.80843       -1.34539
C          4.74865       -2.28932        0.32592
H          3.83257       -0.89426        1.68965
C          3.56283       -2.69988       -1.74495
H          1.69073       -1.63506       -1.98112
C          4.65687       -2.94126       -0.91060
H          5.60155       -2.47907        0.98289
H          3.47793       -3.21228       -2.70653
H          5.43866       -3.64049       -1.21880
C          2.18957        1.64060        0.48104
C          3.02032        1.96189        1.56929
C          2.04429        2.56445       -0.56322
C          3.69839        3.18199        1.60238
H          3.12663        1.26567        2.40427
C          2.72600        3.78463       -0.53055
H          1.38133        2.33190       -1.39704
C          3.55461        4.09510        0.55034
H          4.33990        3.42361        2.45402
H          2.59319        4.49613       -1.34910
H          4.08423        5.05103        0.58022
C          0.85452       -0.39790        2.04609
C          0.83925       -1.73937        2.46501
C          0.34466        0.58734        2.91087
C          0.33806       -2.08507        3.72273
H          1.22222       -2.51793        1.80159
C         -0.15035        0.23990        4.17047
H          0.33206        1.63337        2.59566
C         -0.15701       -1.09752        4.58064
H          0.33492       -3.13285        4.03420
H         -0.53669        1.01916        4.83268
H         -0.54754       -1.36933        5.56447
78
TS0-1a-PhMe-1a	Energy: -2784234.7140069
P         -2.04962        0.18603       -0.29341
C         -0.55435        0.38849       -1.28075
C         -0.41094        1.78440       -1.61451
C          0.51895        2.16869       -2.56111
H          0.65153        3.22146       -2.81636
C          1.32115        1.18325       -3.19025
H          2.07873        1.49457       -3.91355
C          1.14583       -0.16611       -2.92483
H          1.74679       -0.91190       -3.44931
C          0.16513       -0.62174       -1.98907
H         -0.16611       -1.66556       -2.01918
C         -1.30618        2.65859       -0.83373
C         -2.23135        1.96141       -0.02087
C         -3.13130        2.63129        0.80847
H         -3.83012        2.07609        1.43567
C         -3.10628        4.02912        0.83476
H         -3.79307        4.57239        1.48770
C         -2.20109        4.73244        0.02737
H         -2.18851        5.82488        0.05689
C         -1.30519        4.05837       -0.80538
H         -0.59139        4.62037       -1.41030
C         -3.39103       -0.41314       -1.35519
C         -3.98647        0.42939       -2.30883
H         -3.67988        1.47547       -2.38728
C         -4.97886       -0.07260       -3.15198
H         -5.44737        0.58338       -3.88963
C         -5.37695       -1.41100       -3.04858
H         -6.15719       -1.79942       -3.70805
C         -4.78238       -2.24952       -2.10105
H         -5.09590       -3.29264       -2.01503
C         -3.78792       -1.75555       -1.25237
H         -3.33045       -2.40363       -0.50397
Ni         1.10279       -0.40406       -0.23715
O         -1.92620       -0.74390        0.92490
Al        -2.64046       -1.42233        2.52281
C         -3.38879       -3.20179        2.08890
Cl        -0.82832       -1.61367        3.75034
H         -3.58652       -3.76988        3.01544
H         -4.34819       -3.14412        1.54318
H         -2.70286       -3.82427        1.48576
P          2.79901       -0.75577        1.24124
C          2.12231       -2.15114        0.19182
C          2.70110       -2.70973       -0.97848
C          0.86105       -2.65690        0.61788
C          2.04718       -3.71557       -1.68461
H          3.66625       -2.34409       -1.33132
C          0.21230       -3.66740       -0.10573
H          0.42387       -2.31895        1.56210
C          0.79400       -4.19050       -1.26023
H          2.51394       -4.13624       -2.57949
H         -0.75316       -4.03552        0.24810
H          0.28778       -4.97773       -1.82462
C          4.34821       -0.28665        0.34312
C          5.53224       -0.30930        1.09961
C          4.42371        0.09830       -1.00881
C          6.75983        0.02970        0.52056
H          5.49194       -0.59552        2.15449
C          5.64773        0.43915       -1.58737
H          3.51278        0.13754       -1.60965
C          6.82054        0.40446       -0.82402
H          7.67048        0.00349        1.12460
H          5.68607        0.73737       -2.63866
H          7.77847        0.67300       -1.27691
C          1.62546        1.09775        0.93509
C          2.25299        2.23918        0.39883
C          0.68955        1.27523        1.97843
C          1.91510        3.51695        0.85223
H          2.99817        2.13446       -0.39027
C          0.33704        2.55594        2.41040
H          0.23790        0.40757        2.46331
C          0.94867        3.68206        1.85109
H          2.40786        4.39098        0.41623
H         -0.41048        2.66703        3.20021
H          0.68145        4.68340        2.19807
C         -3.86461       -0.03378        3.21713
H         -3.34425        0.91517        3.43666
H         -4.69361        0.18560        2.51736
H         -4.33492       -0.36155        4.16150
69
TS0-1a-PhH	Energy: -2246695.0507982
Ni        -0.46425       -0.18262       -0.94737
P         -2.74112       -0.03095       -1.54006
C         -1.72238       -1.56847       -1.65368
C         -1.16718       -2.28275       -0.54298
C         -1.34738       -1.99987       -2.96604
C         -0.38033       -3.43931       -0.76631
H         -1.53364       -2.10350        0.47073
C         -0.54413       -3.11355       -3.15617
H         -1.73448       -1.45358       -3.83108
C         -0.06518       -3.85141       -2.05041
H         -0.01360       -4.00231        0.09600
H         -0.29578       -3.43239       -4.17212
H          0.55407       -4.73729       -2.20972
C         -3.50879       -0.07933        0.14103
C         -4.91197       -0.17867        0.16927
C         -2.81917       -0.00639        1.36500
C         -5.60240       -0.22763        1.38384
H         -5.46837       -0.21975       -0.77165
C         -3.50785       -0.04977        2.57917
H         -1.73326        0.08757        1.36971
C         -4.90162       -0.16455        2.59228
H         -6.69242       -0.31156        1.38530
H         -2.94411        0.00178        3.51361
H         -5.44129       -0.20100        3.54229
C         -1.32673        1.51801       -1.46273
C         -1.52303        2.57913       -0.54534
C         -0.83538        1.85792       -2.75204
C         -1.20206        3.89437       -0.88403
H         -1.91922        2.36354        0.44893
C         -0.49762        3.17075       -3.07905
H         -0.72968        1.07570       -3.51047
C         -0.68305        4.20143       -2.14766
H         -1.34954        4.68974       -0.14791
H         -0.10135        3.39548       -4.07347
H         -0.43476        5.23335       -2.40751
P          1.29559        0.03604        0.31080
C          2.65153       -1.14393       -0.11369
C          3.75303       -1.39454        0.72207
C          2.56231       -1.80843       -1.34539
C          4.74865       -2.28932        0.32592
H          3.83257       -0.89426        1.68965
C          3.56283       -2.69988       -1.74495
H          1.69073       -1.63506       -1.98112
C          4.65687       -2.94126       -0.91060
H          5.60155       -2.47907        0.98289
H          3.47793       -3.21228       -2.70653
H          5.43866       -3.64049       -1.21880
C          2.18957        1.64060        0.48104
C          3.02032        1.96189        1.56929
C          2.04429        2.56445       -0.56322
C          3.69839        3.18199        1.60238
H          3.12663        1.26567        2.40427
C          2.72600        3.78463       -0.53055
H          1.38133        2.33190       -1.39704
C          3.55461        4.09510        0.55034
H          4.33990        3.42361        2.45402
H          2.59319        4.49613       -1.34910
H          4.08423        5.05103        0.58022
C          0.85452       -0.39790        2.04609
C          0.83925       -1.73937        2.46501
C          0.34466        0.58734        2.91087
C          0.33806       -2.08507        3.72273
H          1.22222       -2.51793        1.80159
C         -0.15035        0.23990        4.17047
H          0.33206        1.63337        2.59566
C         -0.15701       -1.09752        4.58064
H          0.33492       -3.13285        4.03420
H         -0.53669        1.01916        4.83268
H         -0.54754       -1.36933        5.56447
69
TS0-1a-CH4.log	Energy: -2246678.7936092
Ni        -0.09471       -1.06946       -0.71238
P          1.89140       -0.16243       -0.18560
C          2.38609       -1.32324       -1.51662
C          3.64610       -1.60527       -2.05394
C          1.21788       -2.06009       -1.87455
C          3.77835       -2.66715       -2.95405
H          4.51688       -1.01593       -1.75191
C          1.39366       -3.13205       -2.77020
H         -0.20457       -1.88535       -1.95401
C          2.65588       -3.43505       -3.29190
H          4.75528       -2.90619       -3.38267
H          0.53149       -3.73461       -3.07258
H          2.76551       -4.27567       -3.98314
C          2.44986        1.51895       -0.66474
C          3.76758        1.97806       -0.49302
C          1.50082        2.36450       -1.26168
C          4.12766        3.25851       -0.91976
H          4.51114        1.33555       -0.01438
C          1.86387        3.64469       -1.68929
H          0.47190        2.01956       -1.38125
C          3.17696        4.09316       -1.51989
H          5.15457        3.60794       -0.78297
H          1.11023        4.29167       -2.14452
H          3.46118        5.09592       -1.84996
C          2.89586       -0.57857        1.29284
C          3.49077       -1.84160        1.45540
C          2.92516        0.32792        2.37059
C          4.10987       -2.18303        2.66186
H          3.46947       -2.56193        0.63463
C          3.54661       -0.01550        3.57264
H          2.45864        1.31151        2.26617
C          4.14136       -1.27385        3.72327
H          4.57182       -3.16790        2.77083
H          3.56615        0.70293        4.39659
H          4.62657       -1.54348        4.66476
P         -1.91236       -0.19660        0.03791
C         -3.54325       -0.87292       -0.50559
C         -4.73960       -0.13670       -0.52901
C         -3.55607       -2.21188       -0.92472
C         -5.93053       -0.74062       -0.94299
H         -4.73938        0.91691       -0.23808
C         -4.74816       -2.81894       -1.32757
H         -2.60510       -2.75319       -0.95167
C         -5.93815       -2.08369       -1.33569
H         -6.85624       -0.15923       -0.96280
H         -4.74609       -3.86376       -1.64917
H         -6.87064       -2.55324       -1.65990
C         -2.04014       -0.17034        1.88729
C         -3.23681        0.04330        2.59046
C         -0.85036       -0.35451        2.61186
C         -3.23726        0.08568        3.98743
H         -4.17639        0.17265        2.05012
C         -0.84983       -0.30682        4.00863
H          0.07869       -0.53493        2.06834
C         -2.04449       -0.08510        4.69968
H         -4.17560        0.25159        4.52343
H          0.08857       -0.44937        4.55091
H         -2.04972       -0.05096        5.79240
C         -2.03776        1.58970       -0.41484
C         -2.27868        1.92085       -1.76107
C         -1.73277        2.61600        0.49228
C         -2.22356        3.24942       -2.18625
H         -2.50284        1.12929       -2.48139
C         -1.67190        3.94589        0.06297
H         -1.53211        2.37658        1.53864
C         -1.91592        4.26721       -1.27489
H         -2.41418        3.49136       -3.23513
H         -1.42765        4.73412        0.77978
H         -1.86613        5.30686       -1.60863
35
TS0-1a-2-PhMe	Energy: -1596553.5026239
Ni         0.57636       -1.15857       -0.43301
P         -0.01256        0.19997        1.26949
C          1.71999        0.10093        0.49024
C          2.38859        1.14715       -0.21606
C          2.44360       -1.13257        0.67583
C          3.67818        0.97711       -0.69838
H          1.88529        2.10348       -0.36493
C          3.74992       -1.28110        0.15493
H          2.10326       -1.87511        1.40843
C          4.36365       -0.24431       -0.53391
H          4.16676        1.80586       -1.21884
H          4.28462       -2.21995        0.32523
H          5.37488       -0.36450       -0.92990
C         -0.68536        1.75431        0.52871
C         -1.29319        2.67192        1.40205
C         -0.65423        2.05822       -0.84609
C         -1.84952        3.86080        0.91826
H         -1.33114        2.45235        2.47292
C         -1.20809        3.24420       -1.33086
H         -0.18377        1.35274       -1.53589
C         -1.80840        4.15012       -0.44829
H         -2.31698        4.56336        1.61324
H         -1.17291        3.46241       -2.40161
H         -2.24349        5.07859       -0.82695
C         -1.17256       -1.23330        0.21193
C         -2.14298       -0.92865       -0.77516
C         -1.25079       -2.50202        0.85156
C         -3.13535       -1.85452       -1.11261
H         -2.13082        0.04545       -1.26571
C         -2.24041       -3.42247        0.50112
H         -0.55507       -2.74338        1.66019
C         -3.18758       -3.10085       -0.47926
H         -3.87191       -1.60037       -1.88022
H         -2.28259       -4.39206        1.00531
H         -3.96870       -3.81833       -0.74328
35
TS0-1a-2-PhH	Energy: -1596553.5026239
Ni         0.57636       -1.15857       -0.43301
P         -0.01256        0.19997        1.26949
C          1.71999        0.10093        0.49024
C          2.38859        1.14715       -0.21606
C          2.44360       -1.13257        0.67583
C          3.67818        0.97711       -0.69838
H          1.88529        2.10348       -0.36493
C          3.74992       -1.28110        0.15493
H          2.10326       -1.87511        1.40843
C          4.36365       -0.24431       -0.53391
H          4.16676        1.80586       -1.21884
H          4.28462       -2.21995        0.32523
H          5.37488       -0.36450       -0.92990
C         -0.68536        1.75431        0.52871
C         -1.29319        2.67192        1.40205
C         -0.65423        2.05822       -0.84609
C         -1.84952        3.86080        0.91826
H         -1.33114        2.45235        2.47292
C         -1.20809        3.24420       -1.33086
H         -0.18377        1.35274       -1.53589
C         -1.80840        4.15012       -0.44829
H         -2.31698        4.56336        1.61324
H         -1.17291        3.46241       -2.40161
H         -2.24349        5.07859       -0.82695
C         -1.17256       -1.23330        0.21193
C         -2.14298       -0.92865       -0.77516
C         -1.25079       -2.50202        0.85156
C         -3.13535       -1.85452       -1.11261
H         -2.13082        0.04545       -1.26571
C         -2.24041       -3.42247        0.50112
H         -0.55507       -2.74338        1.66019
C         -3.18758       -3.10085       -0.47926
H         -3.87191       -1.60037       -1.88022
H         -2.28259       -4.39206        1.00531
H         -3.96870       -3.81833       -0.74328
55
TS0-1a-1-PhMe	Energy: -1792301.4746920
Ni         0.51851       -0.07958       -0.03618
P         -1.29876       -0.22443       -1.37854
C         -0.27338       -1.74445       -1.07308
C         -0.65326       -2.88803       -0.32102
C          0.98297       -1.77568       -1.73604
C          0.17442       -4.00151       -0.25174
H         -1.60992       -2.89219        0.20413
C          1.81680       -2.90206       -1.64629
H          1.26850       -0.96270       -2.41020
C          1.41735       -4.01397       -0.91136
H         -0.14547       -4.87645        0.32066
H          2.77816       -2.90219       -2.16628
H          2.06153       -4.89455       -0.84948
C         -2.71519       -0.40973       -0.20127
C         -4.00462       -0.29062       -0.74720
C         -2.59053       -0.62042        1.18457
C         -5.13899       -0.38976        0.06522
H         -4.11979       -0.11626       -1.82086
C         -3.72143       -0.71922        1.99731
H         -1.59563       -0.70520        1.62438
C         -4.99993       -0.60415        1.43910
H         -6.13418       -0.29626       -0.37738
H         -3.60451       -0.88286        3.07198
H         -5.88531       -0.67879        2.07586
C         -0.33824        1.60596       -0.63028
C         -1.02600        2.39682        0.31418
C          0.27036        2.27880       -1.71552
C         -1.02217        3.79196        0.23299
H         -1.55888        1.91197        1.13420
C          0.29220        3.67141       -1.79091
H          0.73935        1.69497       -2.51211
C         -0.35101        4.43800       -0.81085
H         -1.54474        4.37850        0.99404
H          0.79885        4.16199       -2.62681
H         -0.34737        5.52919       -0.87335
C          1.36486       -0.84245        1.69657
C          1.07432        0.50465        1.90204
C          2.08881        1.63332        2.05324
C          2.68759        2.23449        0.75950
C          3.09199        1.28384       -0.34138
C          3.60792        0.04843       -0.23242
C          3.89699       -0.68092        1.05198
C          2.71269       -1.52223        1.57373
H          0.58264       -1.55206        1.99882
H          0.10191        0.72015        2.35862
H          1.59675        2.46055        2.58822
H          2.89724        1.29413        2.72046
H          1.95047        2.92920        0.33289
H          3.55748        2.86159        1.03487
H          2.95237        1.67564       -1.35359
H          3.81584       -0.49803       -1.15895
H          4.21903        0.03135        1.82430
H          4.75044       -1.36158        0.89653
H          2.58409       -2.40291        0.92582
H          2.98730       -1.92745        2.56782
55
TS0-1a-1-PhH	Energy: -1792301.4746920
Ni         0.51851       -0.07958       -0.03618
P         -1.29876       -0.22443       -1.37854
C         -0.27338       -1.74445       -1.07308
C         -0.65326       -2.88803       -0.32102
C          0.98297       -1.77568       -1.73604
C          0.17442       -4.00151       -0.25174
H         -1.60992       -2.89219        0.20413
C          1.81680       -2.90206       -1.64629
H          1.26850       -0.96270       -2.41020
C          1.41735       -4.01397       -0.91136
H         -0.14547       -4.87645        0.32066
H          2.77816       -2.90219       -2.16628
H          2.06153       -4.89455       -0.84948
C         -2.71519       -0.40973       -0.20127
C         -4.00462       -0.29062       -0.74720
C         -2.59053       -0.62042        1.18457
C         -5.13899       -0.38976        0.06522
H         -4.11979       -0.11626       -1.82086
C         -3.72143       -0.71922        1.99731
H         -1.59563       -0.70520        1.62438
C         -4.99993       -0.60415        1.43910
H         -6.13418       -0.29626       -0.37738
H         -3.60451       -0.88286        3.07198
H         -5.88531       -0.67879        2.07586
C         -0.33824        1.60596       -0.63028
C         -1.02600        2.39682        0.31418
C          0.27036        2.27880       -1.71552
C         -1.02217        3.79196        0.23299
H         -1.55888        1.91197        1.13420
C          0.29220        3.67141       -1.79091
H          0.73935        1.69497       -2.51211
C         -0.35101        4.43800       -0.81085
H         -1.54474        4.37850        0.99404
H          0.79885        4.16199       -2.62681
H         -0.34737        5.52919       -0.87335
C          1.36486       -0.84245        1.69657
C          1.07432        0.50465        1.90204
C          2.08881        1.63332        2.05324
C          2.68759        2.23449        0.75950
C          3.09199        1.28384       -0.34138
C          3.60792        0.04843       -0.23242
C          3.89699       -0.68092        1.05198
C          2.71269       -1.52223        1.57373
H          0.58264       -1.55206        1.99882
H          0.10191        0.72015        2.35862
H          1.59675        2.46055        2.58822
H          2.89724        1.29413        2.72046
H          1.95047        2.92920        0.33289
H          3.55748        2.86159        1.03487
H          2.95237        1.67564       -1.35359
H          3.81584       -0.49803       -1.15895
H          4.21903        0.03135        1.82430
H          4.75044       -1.36158        0.89653
H          2.58409       -2.40291        0.92582
H          2.98730       -1.92745        2.56782
78
TS0-1a'-PhMe-1a	Energy: -2784232.7594530
P          2.71059       -0.01626        0.14551
C          1.55125       -1.02505       -0.79407
C          1.37737       -2.26316       -0.13642
C          0.55329       -3.24160       -0.72276
H          0.43424       -4.21857       -0.25210
C         -0.15764       -2.92791       -1.87460
H         -0.83353       -3.66965       -2.30685
C         -0.04285       -1.65938       -2.49844
H         -0.51541       -1.50508       -3.47132
C          0.93113       -0.72295       -2.03707
H          1.30106        0.08525       -2.67292
C          2.06311       -2.35265        1.16881
C          2.80798       -1.19834        1.50327
C          3.46839       -1.07191        2.72187
H          4.02449       -0.16259        2.96317
C          3.39751       -2.13020        3.63667
H          3.90136       -2.05215        4.60264
C          2.67729       -3.28687        3.31208
H          2.62511       -4.10787        4.03166
C          2.01021       -3.40554        2.08774
H          1.43257       -4.30431        1.86482
C          4.28902        0.07551       -0.73839
C          4.78129       -1.05362       -1.41517
H          4.20280       -1.98122       -1.43013
C          6.00767       -0.98289       -2.07615
H          6.39095       -1.85856       -2.60543
C          6.74161        0.21001       -2.06667
H          7.69972        0.26344       -2.58981
C          6.24968        1.33294       -1.39554
H          6.81806        2.26600       -1.39389
C          5.02315        1.27036       -0.72744
H          4.62938        2.14715       -0.21259
Ni        -0.74733       -0.04147       -1.17183
O          2.30110        1.40320        0.58962
Al         1.48353        3.02392        0.19557
C          2.84165        4.20188       -0.61467
Cl         0.09696        2.35524       -1.45492
H          2.39471        5.17352       -0.89222
H          3.66944        4.42844        0.08347
H          3.28681        3.78115       -1.53310
P         -2.84155        0.44960       -1.09658
C         -3.36612        1.76749        0.07109
C         -3.86267        1.52347        1.36612
C         -3.16301        3.09737       -0.33496
C         -4.16786        2.58365        2.22058
H         -3.98623        0.49577        1.71328
C         -3.45532        4.15869        0.52765
H         -2.74902        3.29919       -1.32501
C         -3.96259        3.90467        1.80444
H         -4.55033        2.37810        3.22392
H         -3.28065        5.18680        0.20033
H         -4.18977        4.73366        2.47987
C         -4.13817       -0.83818       -1.05220
C         -5.43632       -0.64742       -0.54317
C         -3.85248       -2.05640       -1.70220
C         -6.40168       -1.65233       -0.65837
H         -5.70300        0.29412       -0.06052
C         -4.81454       -3.06047       -1.80965
H         -2.85720       -2.20700       -2.12624
C         -6.09671       -2.86504       -1.28321
H         -7.40333       -1.48287       -0.25375
H         -4.56491       -3.99920       -2.31215
H         -6.85377       -3.64880       -1.36728
C         -1.49486       -0.56121        0.52027
C         -1.78800       -1.87822        0.91357
C         -0.94394        0.31047        1.48292
C         -1.47964       -2.32606        2.20171
H         -2.25098       -2.56781        0.20730
C         -0.60204       -0.14685        2.75828
H         -0.79238        1.36085        1.23914
C         -0.86791       -1.46983        3.12456
H         -1.71283       -3.35761        2.48228
H         -0.14057        0.54360        3.46944
H         -0.61146       -1.82852        4.12453
C          0.47596        3.61544        1.78162
H          0.87292        4.57218        2.16589
H         -0.59430        3.77406        1.56316
H          0.53344        2.88676        2.60905
34
PPh3	Energy: -650102.5177317
P         -0.00003       -0.00002       -1.26705
C         -1.27807       -1.05711       -0.43898
C         -0.27672        1.63540       -0.43910
C          1.55453       -0.57837       -0.43914
C         -1.51389       -2.32753       -0.99538
C         -2.01697       -0.66807        0.69073
C          0.43262        2.08288        0.68797
C         -1.26165        2.47316       -0.99341
C          1.58709       -1.41340        0.69017
C          2.77265       -0.14717       -0.99538
C         -2.44924       -3.19490       -0.42645
H         -0.95649       -2.64059       -1.88345
C         -2.96275       -1.53220        1.25256
H         -1.85243        0.31479        1.13742
C          0.15737        3.33428        1.24930
H          1.20382        1.45054        1.13296
C         -1.54499        3.71706       -0.42479
H         -1.81374        2.14551       -1.87953
C          2.80831       -1.80046        1.25194
H          0.65369       -1.76265        1.13676
C          3.99150       -0.52373       -0.42656
H          2.76508        0.49252       -1.88312
C         -3.17902       -2.79765        0.69929
H         -2.61578       -4.18078       -0.86860
H         -3.53112       -1.21422        2.13080
C         -0.83318        4.15250        0.69832
H          0.71925        3.66910        2.12546
H         -2.31764        4.35282       -0.86528
C          4.01236       -1.35473        0.69890
H          2.81713       -2.45198        2.12995
H          4.92856       -0.17476       -0.86852
H         -3.91765       -3.47166        1.14091
H         -1.04742        5.12935        1.13961
H          4.96537       -1.65747        1.14049
12
PhH	Energy: -145675.3394328
C         -0.69958        1.21171        0.00000
C          0.69958        1.21172        0.00000
C          1.39916        0.00000        0.00000
C          0.69958       -1.21171        0.00000
C         -0.69958       -1.21172        0.00000
C         -1.39916       -0.00000        0.00000
H         -1.24638        2.15879        0.00000
H          1.24638        2.15880        0.00000
H          2.49275       -0.00000        0.00000
H          1.24638       -2.15879        0.00000
H         -1.24638       -2.15880        0.00000
H         -2.49275        0.00000        0.00000
41
Ni(cod)2	Energy: -1337948.3342293
Ni         0.00021       -0.00001       -0.00026
C          1.50031        0.43920       -1.47884
C          1.35412        1.52476       -0.62794
C          2.21293        1.84477        0.57758
C          2.60669        0.60522        1.40873
C          1.50041       -0.43924        1.47882
C          1.35440       -1.52479        0.62795
C          2.21330       -1.84467       -0.57751
C          2.60683       -0.60504       -1.40868
C         -1.35424        1.52463        0.62806
C         -1.50025        0.43909        1.47894
C         -2.60651       -0.60538        1.40893
C         -2.21300       -1.84484        0.57750
C         -1.35458       -1.52472       -0.62821
C         -1.50089       -0.43910       -1.47888
C         -2.60724        0.60524       -1.40832
C         -2.21319        1.84476       -0.57731
H          0.98359        0.50659       -2.44044
H          0.76197        2.36628       -1.00353
H          1.63899        2.53362        1.21950
H          3.11988        2.40493        0.27386
H          3.52370        0.14995        1.00589
H          2.86240        0.92627        2.43118
H          0.98337       -0.50657        2.44024
H          0.76204       -2.36624        1.00336
H          1.63951       -2.53365       -1.21940
H          3.12037       -2.40460       -0.27371
H          3.52373       -0.14954       -1.00585
H          2.86262       -0.92605       -2.43113
H         -0.76194        2.36608        1.00356
H         -0.98323        0.50651        2.44036
H         -2.86195       -0.92660        2.43141
H         -3.52365       -0.15003        1.00644
H         -1.63888       -2.53377        1.21916
H         -3.12008       -2.40492        0.27401
H         -0.76206       -2.36596       -1.00383
H         -0.98394       -0.50609       -2.44037
H         -3.52403        0.14990       -1.00509
H         -2.86341        0.92630       -2.43066
H         -1.63926        2.53350       -1.21934
H         -3.12000        2.40504       -0.27340
134
IN4-3	Energy: -3275864.2092831
P          1.49395        1.17862        0.05129
C          0.46953       -2.56220       -0.75576
C          1.15492       -1.83774       -1.69986
C          0.45526       -0.94230       -2.69049
C          0.99229        0.29296       -3.15035
C          0.33564        0.97469       -4.19407
H          0.74952        1.92948       -4.52602
C         -0.81604        0.47714       -4.80043
H         -1.30032        1.03674       -5.60418
C         -1.32732       -0.75057       -4.37435
H         -2.21241       -1.18089       -4.84955
C         -0.69409       -1.43884       -3.34202
H         -1.08556       -2.40809       -3.04153
C          2.29658        0.88104       -2.70361
C          2.61771        1.29740       -1.39556
C          3.89419        1.82137       -1.11819
H          4.13154        2.10861       -0.09152
C          4.85572        1.94707       -2.11604
H          5.84600        2.34193       -1.87753
C          4.54236        1.55020       -3.42077
H          5.28630        1.63357       -4.21700
C          3.28097        1.03130       -3.70483
H          3.05031        0.70117       -4.72024
C          1.36887        2.96206        0.51541
C          1.09742        3.26913        1.85822
H          0.96167        2.47011        2.58521
C          1.03342        4.59765        2.28425
H          0.83048        4.81595        3.33566
C          1.25004        5.63683        1.37400
H          1.21233        6.67708        1.70794
C          1.52055        5.33876        0.03502
H          1.68552        6.14491       -0.68408
C          1.57509        4.01080       -0.39401
H          1.78182        3.79499       -1.44348
C          1.05410       -3.71358        0.07720
C          2.45567       -3.72826        0.69130
H          0.94571       -4.61905       -0.55213
H          0.34928       -3.86374        0.90865
C          2.59882       -4.86841        1.70580
H          3.22467       -3.86330       -0.07766
H          2.67708       -2.77696        1.18785
C          4.01518       -4.97936        2.27140
H          1.87983       -4.71189        2.53005
H          2.30635       -5.82334        1.22834
H          4.09171       -5.79168        3.01238
H          4.74535       -5.18684        1.47042
H          4.31832       -4.03671        2.75201
C          2.59544       -2.21513       -2.08334
C          3.81991       -1.65517       -1.33180
H          2.71548       -1.97180       -3.15130
H          2.63605       -3.31561       -2.03497
C          5.07814       -2.50437       -1.53046
H          4.04974       -0.65595       -1.70458
H          3.61247       -1.53046       -0.26134
C          6.29865       -1.88305       -0.84949
H          4.91666       -3.52384       -1.13661
H          5.26734       -2.62732       -2.61393
H          7.19834       -2.50634       -0.97852
H          6.51649       -0.88552       -1.26772
H          6.11541       -1.75396        0.22884
Ni        -0.30295       -0.18856       -0.01198
P         -1.86292        1.32292        0.28664
C         -3.50209        0.82274       -0.41855
C         -1.63817        2.92305       -0.60539
C         -2.10243        1.71084        2.06191
C         -4.73844        1.05106        0.20122
C         -3.47123        0.15589       -1.65257
C         -1.42193        2.82970       -1.98963
C         -1.71080        4.18992       -0.01177
C         -1.31559        0.99094        2.97519
C         -3.00318        2.67566        2.55128
C         -5.92197        0.62958       -0.41281
H         -4.79269        1.52735        1.17965
C         -4.65339       -0.25575       -2.26862
H         -2.51445       -0.08138       -2.11482
C         -1.30862        3.97898       -2.77098
H         -1.33371        1.85468       -2.46555
C         -1.61062        5.34018       -0.79961
H         -1.80149        4.29658        1.06760
C         -1.41124        1.23185        4.34674
H         -0.62017        0.23530        2.61058
C         -3.09896        2.91447        3.92433
H         -3.62685        3.25210        1.86673
C         -5.88486       -0.02078       -1.64970
H         -6.87839        0.80461        0.08622
H         -4.60704       -0.77832       -3.22729
C         -1.41685        5.24148       -2.17890
H         -1.13662        3.88295       -3.84590
H         -1.65934        6.32062       -0.32057
C         -2.30230        2.19678        4.82369
H         -0.77822        0.66657        5.03402
H         -3.79866        3.66864        4.29311
H         -6.81183       -0.35279       -2.12380
H         -1.33332        6.14471       -2.78840
H         -2.37727        2.39173        5.89636
O          2.37568        0.56903        1.21298
Al         2.58895       -0.23164        2.83954
C          1.12737       -1.57704        3.08349
C          2.69248        1.15713        4.25098
Cl         4.53968       -1.23516        2.59553
H          1.54003       -2.55628        3.37919
H          0.41400       -1.28984        3.87707
H          0.53442       -1.75166        2.16664
H          1.70404        1.56900        4.53028
H          3.12833        0.73629        5.17519
H          3.32724        2.01135        3.95588
C         -1.03177       -2.58912       -0.51322
C         -1.57109       -1.59366        0.20900
C         -1.70118       -3.90039       -0.93583
C         -3.15752       -3.77993       -1.40094
H         -1.63134       -4.65813       -0.13554
H         -1.10691       -4.31735       -1.76909
C         -3.63354       -4.98907       -2.20997
H         -3.82412       -3.65208       -0.53388
H         -3.27665       -2.86230       -2.00243
C         -5.09631       -4.87502       -2.64077
H         -2.99147       -5.10795       -3.10215
H         -3.49029       -5.90830       -1.61331
H         -5.41816       -5.74681       -3.23237
H         -5.76395       -4.79789       -1.76624
H         -5.25900       -3.97341       -3.25578
C         -2.80613       -1.70294        1.07156
C         -2.64512       -2.75617        2.17858
H         -3.70957       -1.91077        0.47614
H         -3.01298       -0.74882        1.57241
C         -3.79781       -2.74083        3.18484
H         -2.55918       -3.76266        1.73422
H         -1.69152       -2.57553        2.70371
C         -3.64403       -3.78811        4.28798
H         -3.86670       -1.73382        3.63599
H         -4.75298       -2.89674        2.64983
H         -4.48029       -3.75324        5.00477
H         -3.60631       -4.80721        3.86731
H         -2.70983       -3.63264        4.85307
134
IN4-2	Energy: -3275886.7611828
P          2.45741        0.23827       -0.33197
C          1.13442       -0.47276        0.66726
C          0.48054       -1.69389        0.25043
C          0.81322       -2.39449       -1.04347
C          2.12274       -2.63985       -1.54013
C          2.26619       -3.30020       -2.78165
H          3.27299       -3.43756       -3.18200
C          1.17514       -3.76821       -3.50580
H          1.32619       -4.26185       -4.46884
C         -0.10847       -3.60985       -2.97420
H         -0.98581       -3.98673       -3.50601
C         -0.26616       -2.94057       -1.76646
H         -1.26723       -2.81150       -1.35728
C          3.39751       -2.32476       -0.82376
C          3.73992       -1.04133       -0.34084
C          4.99928       -0.79049        0.21953
H          5.25634        0.21695        0.54692
C          5.93258       -1.82148        0.33356
H          6.91417       -1.61839        0.76777
C          5.60011       -3.10560       -0.10506
H          6.31639       -3.92480       -0.00193
C          4.35287       -3.34861       -0.68355
H          4.10159       -4.35509       -1.02546
C          2.08295        0.63681       -2.06563
C          0.83815        0.42187       -2.66345
H          0.03633       -0.02992       -2.07605
C          0.61358        0.80949       -3.98507
H         -0.36587        0.64504       -4.44033
C          1.63883        1.42040       -4.71389
H          1.46517        1.72866       -5.74814
C          2.88412        1.64587       -4.11643
H          3.68325        2.13528       -4.67821
C          3.11329        1.25711       -2.79467
H          4.08194        1.46001       -2.32812
C          1.32356       -0.08445        2.14260
C          2.61316       -0.53965        2.84222
H          0.46225       -0.46810        2.70933
H          1.26643        1.01151        2.21375
C          2.59227       -0.24434        4.34268
H          2.78147       -1.61611        2.67642
H          3.47325       -0.01961        2.39653
C          3.90674       -0.60152        5.03627
H          2.37766        0.82907        4.49291
H          1.75554       -0.79379        4.81395
H          3.86706       -0.39694        6.11825
H          4.14958       -1.66965        4.90414
H          4.74056       -0.01638        4.61498
C         -0.02623       -2.69597        1.29182
C          0.99462       -3.77283        1.68635
H         -0.91778       -3.20114        0.89225
H         -0.37122       -2.17412        2.19561
C          0.46416       -4.72211        2.76291
H          1.27633       -4.35302        0.79040
H          1.92451       -3.29694        2.03808
C          1.46214       -5.81566        3.14446
H          0.19362       -4.13643        3.66105
H         -0.47868       -5.17923        2.41043
H          1.06056       -6.48367        3.92354
H          1.72237       -6.43755        2.27136
H          2.40045       -5.38027        3.52742
Ni        -0.70435       -0.04421        0.15601
P         -2.84326       -0.57807       -0.31585
C         -3.39169       -2.10200        0.56715
C         -3.43775       -0.83980       -2.04881
C         -4.05285        0.72638        0.20624
C         -3.23574       -2.15056        1.96530
C         -3.80624       -3.26439       -0.10263
C         -2.52126       -0.94474       -3.10279
C         -4.81382       -0.91167       -2.33629
C         -3.95303        1.96245       -0.45893
C         -5.02015        0.57581        1.20947
C         -3.50937       -3.31880        2.67640
H         -2.87113       -1.27239        2.50308
C         -4.06136       -4.44160        0.60921
H         -3.92352       -3.25987       -1.18766
C         -2.96178       -1.12697       -4.41829
H         -1.45467       -0.90170       -2.89875
C         -5.25460       -1.09448       -3.64769
H         -5.54371       -0.81924       -1.52856
C         -4.80677        3.01721       -0.13668
H         -3.20056        2.09776       -1.23927
C         -5.86740        1.64021        1.54300
H         -5.12691       -0.37465        1.73477
C         -3.91838       -4.47261        1.99855
H         -3.38118       -3.33504        3.76144
H         -4.37398       -5.33958        0.07032
C         -4.32873       -1.20227       -4.69326
H         -2.22878       -1.21281       -5.22448
H         -6.32601       -1.14900       -3.85680
C         -5.76580        2.86061        0.87129
H         -4.71496        3.96891       -0.66593
H         -6.61446        1.50795        2.32972
H         -4.11725       -5.39353        2.55203
H         -4.67610       -1.34241       -5.72006
H         -6.42877        3.68897        1.13276
O          2.96169        1.52405        0.35286
Al         3.98042        3.02907        0.69542
C          4.40630        2.89405        2.62074
C          2.97232        4.57462       -0.01128
Cl         5.76513        2.64275       -0.56008
H          5.00002        3.74985        2.98804
H          3.48821        2.85087        3.23613
H          4.98788        1.98151        2.84473
H          1.98921        4.69679        0.47767
H          3.52171        5.52250        0.12880
H          2.79577        4.46610       -1.09646
C         -1.13377        1.70087        1.23464
C         -0.68258        2.09141        0.15228
C         -1.74365        1.61762        2.56874
C         -2.51586        2.89272        2.94316
H         -0.96278        1.40315        3.31856
H         -2.43570        0.75967        2.59762
C         -3.26368        2.76206        4.27063
H         -1.81279        3.74284        2.98246
H         -3.23288        3.11748        2.13890
C         -4.07144        4.01227        4.61921
H         -3.94114        1.89037        4.21341
H         -2.54574        2.53915        5.08088
H         -4.60637        3.89847        5.57558
H         -3.41971        4.89786        4.70320
H         -4.81968        4.22590        3.83755
C         -0.27189        2.97986       -0.94507
C         -0.78116        4.41583       -0.73912
H         -0.64198        2.58337       -1.90516
H          0.82653        2.97492       -1.02525
C         -0.37137        5.35290       -1.87629
H         -1.88119        4.39867       -0.63762
H         -0.39091        4.79875        0.21915
C         -0.87140        6.78356       -1.67695
H          0.72864        5.35211       -1.95766
H         -0.75211        4.95178       -2.83375
H         -0.56680        7.43910       -2.50829
H         -1.97229        6.81879       -1.60830
H         -0.46797        7.21616       -0.74633
106
IN4-1	Energy: -3030082.7983805
P         -1.95632       -0.26782       -1.03963
C         -1.15379        0.21605        0.49855
C         -0.42264        1.41671        0.55512
C         -0.13905        2.25921       -0.64839
C         -1.08481        2.73208       -1.61271
C         -0.62836        3.54271       -2.66739
H         -1.35289        3.88370       -3.41041
C          0.71413        3.89185       -2.81781
H          1.02748        4.50598       -3.66521
C          1.63994        3.45575       -1.87073
H          2.69456        3.73063       -1.95145
C          1.21313        2.67583       -0.79683
H          1.93616        2.41016       -0.02779
C         -2.54107        2.42262       -1.58120
C         -3.04916        1.10771       -1.45135
C         -4.43032        0.85654       -1.45912
H         -4.79868       -0.15887       -1.29615
C         -5.32855        1.91167       -1.62386
H         -6.40276        1.71404       -1.62433
C         -4.84514        3.21506       -1.76847
H         -5.54248        4.04863       -1.88448
C         -3.47171        3.46489       -1.74675
H         -3.10740        4.49081       -1.83458
C         -0.62408       -0.51204       -2.22815
C         -0.47756        0.20959       -3.44869
H         -1.18297        1.00258       -3.69355
C          0.53741       -0.10848       -4.33179
H          0.63327        0.45396       -5.26387
C          1.42923       -1.17235       -4.05758
H          2.22097       -1.41796       -4.76844
C          1.28278       -1.91424       -2.90092
H          1.94694       -2.75652       -2.69574
C          0.28020       -1.58790       -1.95188
H          0.02090       -2.33895       -1.20170
C         -1.50035       -0.61966        1.71302
C         -2.80248       -0.18273        2.40069
H         -0.66165       -0.60864        2.42713
H         -1.60830       -1.66700        1.40127
C         -3.21102       -1.10901        3.54681
H         -2.69433        0.85245        2.76996
H         -3.61359       -0.16987        1.65484
C         -4.54278       -0.70893        4.18023
H         -3.29514       -2.13623        3.15409
H         -2.41074       -1.12633        4.31053
H         -4.80706       -1.37182        5.01985
H         -4.51235        0.32522        4.56509
H         -5.35023       -0.77382        3.43381
C         -0.00675        2.02671        1.88079
C         -0.88055        3.23248        2.25913
H          1.04139        2.35422        1.83857
H         -0.05079        1.27574        2.68047
C         -0.50109        3.83239        3.61482
H         -0.79247        4.00469        1.47421
H         -1.94247        2.93106        2.26884
C         -1.34559        5.04978        3.99147
H         -0.60105        3.05481        4.39410
H          0.56953        4.10734        3.60132
H         -1.05475        5.45988        4.97182
H         -1.23697        5.85531        3.24578
H         -2.41633        4.79026        4.04157
Ni         0.65122        0.04264       -0.54725
P          2.57655       -0.56336        0.32219
C          3.87394       -0.83917       -0.96321
C          2.51719       -2.10007        1.33753
C          3.37945        0.63331        1.48391
C          3.85242        0.04059       -2.06075
C          4.81764       -1.87779       -0.94617
C          3.58966       -2.52375        2.14427
C          1.33298       -2.85303        1.33506
C          4.29675        1.59967        1.03832
C          2.95008        0.67708        2.82278
C          4.78345       -0.08480       -3.09368
H          3.07982        0.81289       -2.11433
C          5.73493       -2.01608       -1.99295
H          4.83611       -2.59319       -0.12281
C          3.48082       -3.68973        2.90522
H          4.50531       -1.92944        2.19294
C          1.22112       -4.01910        2.09780
H          0.48182       -2.50957        0.74919
C          4.76487        2.58993        1.90850
H          4.65367        1.58101        0.00638
C          3.42290        1.66235        3.69105
H          2.23335       -0.06198        3.18829
C          5.72775       -1.11584       -3.06300
H          4.75427        0.61080       -3.93621
H          6.46044       -2.83337       -1.97002
C          2.29907       -4.44132        2.87993
H          4.31997       -4.01026        3.52810
H          0.28419       -4.58099        2.07857
C          4.32900        2.62670        3.23590
H          5.47917        3.33331        1.54518
H          3.07679        1.68037        4.72762
H          6.44836       -1.22594       -3.87738
H          2.21695       -5.35069        3.48068
H          4.69594        3.40048        3.91470
O         -2.74665       -1.56914       -0.86579
Al        -3.67835       -3.11502       -0.43536
C         -2.42100       -4.19835        0.65693
C         -4.30682       -3.85798       -2.14947
Cl        -5.33431       -2.25223        0.74031
H         -2.77641       -5.23861        0.76652
H         -1.42889       -4.25594        0.16877
H         -2.26479       -3.80675        1.67719
H         -4.89560       -3.12129       -2.72490
H         -3.46391       -4.17412       -2.79169
H         -4.95202       -4.74338       -2.00703
106
IN4-1'	Energy: -3030072.3192673
P         -1.46196       -0.80016        0.59300
C         -1.16654        0.96023        0.26521
C         -1.29011        1.36535       -1.11673
C         -1.24614        0.38427       -2.23866
C         -2.07191       -0.76766       -2.39393
C         -1.83309       -1.63422       -3.46811
H         -2.45957       -2.52167       -3.57620
C         -0.79003       -1.41983       -4.37215
H         -0.60377       -2.14531       -5.16592
C          0.01199       -0.28902       -4.24335
H          0.82479       -0.10086       -4.94884
C         -0.22645        0.61258       -3.20245
H          0.36247        1.53571       -3.15981
C         -3.23324       -1.02756       -1.49776
C         -3.12826       -1.07046       -0.08381
C         -4.27845       -1.22289        0.70456
H         -4.20424       -1.20379        1.79231
C         -5.52970       -1.39554        0.11126
H         -6.41644       -1.51958        0.73724
C         -5.63696       -1.41098       -1.28149
H         -6.61086       -1.55176       -1.75680
C         -4.50171       -1.22141       -2.07062
H         -4.59392       -1.19386       -3.15863
C         -1.37308       -1.23922        2.35237
C         -0.44661       -0.60291        3.19475
H          0.18440        0.20106        2.81720
C         -0.28609       -1.03327        4.51315
H          0.43918       -0.52873        5.15364
C         -1.02013       -2.12086        4.99290
H         -0.88816       -2.45882        6.02384
C         -1.90040       -2.79665        4.14186
H         -2.44775       -3.67244        4.49815
C         -2.07305       -2.36447        2.82616
H         -2.73345       -2.92454        2.16281
C         -1.48060        1.94597        1.38942
C         -2.89929        1.86655        1.97633
H         -1.31928        2.96161        1.00219
H         -0.75250        1.84002        2.20648
C         -3.22202        3.02918        2.91605
H         -3.63733        1.83342        1.15748
H         -3.02223        0.91924        2.52842
C         -4.61729        2.93029        3.53304
H         -2.46116        3.07015        3.71692
H         -3.12657        3.98035        2.36058
H         -4.83033        3.78088        4.19994
H         -5.39600        2.91331        2.75200
H         -4.72519        2.00570        4.12480
C         -1.59760        2.80163       -1.51673
C         -3.10577        3.07478       -1.62121
H         -1.13779        3.00212       -2.49714
H         -1.13404        3.51800       -0.82145
C         -3.43634        4.49084       -2.09623
H         -3.55523        2.33440       -2.30700
H         -3.57705        2.89747       -0.64013
C         -4.93931        4.75870       -2.18185
H         -2.96653        5.22150       -1.41217
H         -2.96978        4.66135       -3.08357
H         -5.15262        5.78330       -2.52622
H         -5.42773        4.06102       -2.88268
H         -5.42285        4.62817       -1.19891
Ni         0.53348        0.87606       -0.77408
P          2.57360        0.75591       -0.06576
C          3.77808       -0.24542       -1.02305
C          2.83483        0.10279        1.63959
C          3.21089        2.48509        0.00361
C          3.29169       -0.91230       -2.15590
C          5.11136       -0.44568       -0.61912
C          3.19902        0.89175        2.74026
C          2.61374       -1.27408        1.82100
C          4.47667        2.89576       -0.43946
C          2.31969        3.45101        0.51082
C          4.13029       -1.75483       -2.89250
H          2.23892       -0.81511       -2.42911
C          5.95117       -1.27107       -1.36714
H          5.48449        0.02713        0.29323
C          3.36020        0.30339        4.00139
H          3.37172        1.96314        2.61774
C          2.78327       -1.85730        3.07574
H          2.30191       -1.89183        0.97713
C          4.84847        4.24273       -0.36155
H          5.17441        2.16841       -0.85764
C          2.69820        4.79121        0.60183
H          1.31932        3.13599        0.82167
C          5.46089       -1.92455       -2.50667
H          3.72301       -2.30073       -3.74592
H          6.98697       -1.42279       -1.05215
C          3.16248       -1.06997        4.16942
H          3.65341        0.92413        4.85244
H          2.60000       -2.92723        3.19452
C          3.96631        5.19068        0.16420
H          5.83559        4.55109       -0.71574
H          1.99781        5.52809        1.00358
H          6.11653       -2.58652       -3.07855
H          3.29442       -1.52663        5.15378
H          4.26213        6.24115        0.22519
O         -0.43741       -1.70980       -0.14063
Al        -0.18374       -3.53339       -0.47467
C         -1.98387       -4.31503       -0.75785
C          0.82423       -4.26472        1.06830
Cl         1.02137       -3.50653       -2.30917
H         -1.89874       -5.38847       -1.00722
H         -2.61854       -4.25679        0.14659
H         -2.55494       -3.84047       -1.57291
H          1.91473       -4.11285        0.99096
H          0.49058       -3.82143        2.02433
H          0.66388       -5.35556        1.14731
91
IN4-1-PhMe	Energy: -2859741.7352778
P         -0.84619       -0.38490        1.13559
C         -1.00686        0.65714       -0.32065
C         -1.56308        0.06625       -1.51187
C         -2.17220       -1.30511       -1.48387
C         -3.02441       -1.82273       -0.46419
C         -3.51759       -3.14032       -0.60016
H         -4.14225       -3.54650        0.19863
C         -3.21365       -3.94085       -1.69594
H         -3.60529       -4.95905       -1.75577
C         -2.39432       -3.42879       -2.70791
H         -2.13511       -4.04024       -3.57601
C         -1.89456       -2.13806       -2.58958
H         -1.22932       -1.74427       -3.36289
C         -3.45617       -1.10680        0.78365
C         -2.54524       -0.54772        1.71371
C         -2.97261       -0.01597        2.93444
H         -2.23351        0.40968        3.61740
C         -4.33145       -0.01453        3.25453
H         -4.67076        0.40216        4.20574
C         -5.25243       -0.53581        2.34081
H         -6.32044       -0.52043        2.57247
C         -4.81902       -1.08044        1.12877
H         -5.54940       -1.48848        0.42640
C         -0.19448       -2.09005        1.01799
C         -0.25168       -2.81598        2.22211
H         -0.73668       -2.38558        3.10175
C          0.32247       -4.08511        2.30108
H          0.28026       -4.64083        3.24093
C          0.95695       -4.63823        1.18279
H          1.41454       -5.62857        1.24804
C          1.01119       -3.92073       -0.01412
H          1.52030       -4.33497       -0.88634
C          0.43632       -2.65191       -0.09617
H          0.49170       -2.08121       -1.02564
C         -0.99628        2.15976       -0.02797
C         -2.02435        2.68822        0.98209
H         -1.14049        2.68000       -0.98542
H         -0.00004        2.46364        0.32313
C         -2.02029        4.21591        1.05557
H         -3.03486        2.32017        0.73247
H         -1.78674        2.29243        1.98152
C         -3.00448        4.76408        2.08877
H         -0.99686        4.55286        1.29734
H         -2.25540        4.63176        0.05818
H         -2.98575        5.86508        2.12639
H         -4.03826        4.45332        1.85998
H         -2.76472        4.39146        3.09881
C         -2.13947        0.95713       -2.61229
C         -3.58141        1.41353       -2.34696
H         -2.11092        0.40412       -3.56653
H         -1.49680        1.83906       -2.76578
C         -4.16743        2.27709       -3.46517
H         -4.21660        0.52287       -2.19238
H         -3.61214        1.97189       -1.39578
C         -5.59793        2.73691       -3.18146
H         -3.51823        3.15833       -3.62081
H         -4.13864        1.71169       -4.41467
H         -5.99827        3.35714       -3.99946
H         -6.27415        1.87489       -3.05285
H         -5.64655        3.33300       -2.25454
Ni         0.44038        0.16784       -1.38800
P          2.36772        0.37289       -0.30468
C          3.39213       -1.14822       -0.52501
C          3.48623        1.75285       -0.79580
C          3.33324       -1.81061       -1.76562
C          4.18140       -1.70742        0.49270
C          4.88626        1.67659       -0.73007
C          2.89022        2.95213       -1.22270
C          4.03920       -2.99452       -1.98567
H          2.71133       -1.39051       -2.56230
C          4.88412       -2.89834        0.27790
H          4.24309       -1.21768        1.46468
C          5.67115        2.78001       -1.07907
H          5.36922        0.75169       -0.40553
C          3.67499        4.05551       -1.56094
H          1.80060        3.01300       -1.28823
C          4.81457       -3.54532       -0.95878
H          3.98027       -3.49197       -2.95749
H          5.48760       -3.32195        1.08494
C          5.06994        3.97299       -1.49147
H          6.76078        2.70631       -1.02474
H          3.19514        4.98299       -1.88454
H          5.36296       -4.47644       -1.12372
H          5.68596        4.83503       -1.76008
O          0.04943        0.34413        2.19321
Al         1.83168        0.80708        2.07288
C          2.80809       -0.18764        3.45014
Cl         1.86398        2.96520        2.23093
H          2.40784        0.08222        4.44363
H          2.68737       -1.27854        3.33292
H          3.88812        0.03787        3.46602
91
IN4-1'-PhMe	Energy: -2859739.5902747
P         -0.16194        0.70666        0.99243
C         -1.55772       -0.11992       -1.45239
C         -2.37262       -1.16674       -1.17615
C         -2.05572       -2.05414       -0.00494
C         -2.18820       -1.60440        1.33360
C         -1.86603       -2.47468        2.38702
H         -1.94235       -2.10729        3.41272
C         -1.43715       -3.77987        2.14311
H         -1.17551       -4.43321        2.97830
C         -1.33511       -4.23796        0.82684
H         -0.99797       -5.25728        0.62209
C         -1.65150       -3.38236       -0.22931
H         -1.56159       -3.73511       -1.26032
C         -2.69483       -0.23320        1.66506
C         -1.88375        0.91978        1.56134
C         -2.40669        2.18000        1.87944
H         -1.77629        3.06724        1.79081
C         -3.73096        2.31098        2.30655
H         -4.13022        3.29935        2.54680
C         -4.53299        1.17515        2.43060
H         -5.56785        1.26612        2.77017
C         -4.01288       -0.08467        2.11794
H         -4.64103       -0.97339        2.21174
C          0.59408        2.36470        0.86202
C          0.73636        2.97764       -0.39240
H          0.37613        2.46520       -1.28581
C          1.37877        4.21116       -0.50178
H          1.50022        4.67459       -1.48328
C          1.89629        4.83031        0.64100
H          2.41228        5.79007        0.55483
C          1.77876        4.21074        1.88973
H          2.20643        4.68163        2.77827
C          1.13349        2.97678        2.00454
H          1.07575        2.46963        2.96952
C         -1.83506        0.98028       -2.44534
C         -2.55854        2.17159       -1.79780
H         -2.43571        0.61067       -3.29700
H         -0.88568        1.33579       -2.88678
C         -2.74692        3.36569       -2.73321
H         -3.53628        1.83004       -1.41478
H         -1.99792        2.49740       -0.90762
C         -3.44344        4.54482       -2.05311
H         -1.75844        3.68692       -3.11050
H         -3.32126        3.05067       -3.62357
H         -3.57167        5.39672       -2.73990
H         -4.44233        4.25727       -1.68415
H         -2.86204        4.89755       -1.18460
C         -3.64507       -1.51212       -1.92687
C         -4.91342       -1.21878       -1.10882
H         -3.63356       -2.58667       -2.18572
H         -3.69119       -0.96181       -2.87934
C         -6.20910       -1.54110       -1.85557
H         -4.87985       -1.79525       -0.16814
H         -4.91123       -0.15684       -0.80733
C         -7.46140       -1.24811       -1.02823
H         -6.24095       -0.96227       -2.79678
H         -6.20111       -2.60455       -2.15672
H         -8.38307       -1.48254       -1.58449
H         -7.47131       -1.84217       -0.09877
H         -7.50579       -0.18470       -0.73838
Ni         0.15882       -0.36171       -0.79019
P          2.33683       -0.74572       -0.24108
C          3.26638        0.63337       -1.01824
C          2.94028       -2.30232       -0.99515
C          3.08624        0.87952       -2.39370
C          4.04334        1.52638       -0.26380
C          2.09724       -3.42705       -0.91505
C          4.19179       -2.43036       -1.61911
C          3.67571        1.98800       -3.00235
H          2.47157        0.19585       -2.98722
C          4.62134        2.64495       -0.87467
H          4.18418        1.35995        0.80539
C          2.50442       -4.65621       -1.43589
H          1.11593       -3.33317       -0.44147
C          4.59092       -3.66175       -2.14804
H          4.85540       -1.56527       -1.69188
C          4.44220        2.87849       -2.23999
H          3.52945        2.16424       -4.07140
H          5.21305        3.33884       -0.27234
C          3.75301       -4.77790       -2.05639
H          1.84024       -5.52160       -1.36196
H          5.56742       -3.74965       -2.63195
H          4.89583        3.75379       -2.71238
H          4.07082       -5.73870       -2.46915
O          0.55782        0.00420        2.23282
Al         2.15731       -0.85441        2.19586
C          2.07330       -2.72526        2.74784
Cl         3.58125        0.42513        3.21034
H          1.76314       -2.81324        3.80394
H          1.34405       -3.28908        2.14346
H          3.05215       -3.22378        2.64596
94
IN4-1-PhH	Energy: -2884403.1904664
P          0.97898        0.64344        0.99374
C          0.97913       -0.66970       -0.23998
C          1.37460       -0.33609       -1.58559
C          1.83719        1.04278       -1.95968
C          2.76406        1.84074       -1.23039
C          3.09251        3.12216       -1.72630
H          3.77814        3.74396       -1.14620
C          2.55411        3.62301       -2.90683
H          2.82299        4.62494       -3.24971
C          1.66240        2.83223       -3.63966
H          1.22390        3.20427       -4.56910
C          1.32381        1.57121       -3.16431
H          0.60991        0.95966       -3.72338
C          3.44029        1.44470        0.04628
C          2.73268        1.02142        1.19575
C          3.38537        0.76992        2.40783
H          2.79927        0.43605        3.26722
C          4.76926        0.92749        2.49844
H          5.28248        0.72939        3.44231
C          5.49147        1.32535        1.36914
H          6.57771        1.43302        1.42466
C          4.83441        1.58641        0.16397
H          5.41000        1.89602       -0.71136
C          0.14133        2.22680        0.64315
C          0.26963        3.18823        1.66230
H          0.87013        2.97164        2.54919
C         -0.37942        4.41802        1.54831
H         -0.28110        5.15814        2.34610
C         -1.15639        4.69768        0.41862
H         -1.66857        5.65918        0.33156
C         -1.28678        3.74322       -0.59241
H         -1.90812        3.94531       -1.46635
C         -0.64518        2.50998       -0.47768
H         -0.76658        1.75257       -1.25560
C          1.10440       -2.07356        0.35951
C          2.30471       -2.34124        1.27982
H          1.12410       -2.78942       -0.47397
H          0.19385       -2.31332        0.92533
C          2.42210       -3.82016        1.65006
H          3.23854       -1.98950        0.80789
H          2.18060       -1.76440        2.20803
C          3.52932       -4.08550        2.66949
H          1.45568       -4.15263        2.06595
H          2.59720       -4.41681        0.73514
H          3.61717       -5.15806        2.90625
H          4.50998       -3.74169        2.29767
H          3.32214       -3.55131        3.61143
C          1.89146       -1.41893       -2.53273
C          3.39017       -1.71337       -2.37293
H          1.70063       -1.09939       -3.57155
H          1.31932       -2.35134       -2.40187
C          3.91546       -2.76459       -3.35188
H          3.95555       -0.77243       -2.49721
H          3.58151       -2.04430       -1.33840
C          5.40494       -3.05990       -3.17173
H          3.33467       -3.69719       -3.22842
H          3.72449       -2.42620       -4.38689
H          5.76067       -3.81933       -3.88641
H          6.01096       -2.15019       -3.32004
H          5.61521       -3.43205       -2.15491
Ni        -0.58356       -0.49615       -1.26640
P         -2.48297       -0.73640       -0.18015
C         -3.46321        0.81834       -0.08066
C         -3.65807       -1.88882       -1.01647
C         -3.94539        1.37846       -1.27813
C         -3.67120        1.50955        1.12101
C         -5.02725       -1.94495       -0.70883
C         -3.13631       -2.77047       -1.97566
C         -4.62451        2.59674       -1.27246
H         -3.78982        0.85039       -2.22402
C         -4.34098        2.73848        1.12442
H         -3.30638        1.10162        2.06322
C         -5.85472       -2.87020       -1.34846
H         -5.44757       -1.25707        0.03000
C         -3.96298       -3.70072       -2.61339
H         -2.06787       -2.72026       -2.21154
C         -4.82027        3.28437       -0.06791
H         -4.99997        3.01483       -2.21031
H         -4.48573        3.26771        2.06953
C         -5.32422       -3.75031       -2.30023
H         -6.91982       -2.90684       -1.10468
H         -3.54424       -4.38437       -3.35649
H         -5.34492        4.24321       -0.06232
H         -5.97492       -4.47376       -2.79830
O          0.40018        0.12375        2.33837
Al        -1.11164       -0.68667        3.00690
C         -1.90017        0.58305        4.29025
Cl        -0.28846       -2.49938        3.91178
H         -1.30091        0.62072        5.21674
H         -1.93111        1.61199        3.88743
H         -2.93002        0.31364        4.58525
C         -2.33757       -1.35859        1.52908
H         -2.02058       -2.40804        1.40097
H         -3.35683       -1.40519        1.95642
94
IN4-1'-PhH	Energy: -2884400.5312821
P          0.95159        1.21111       -0.47376
C          0.92062        0.06625        0.91871
C          1.17133       -1.32823        0.57901
C          1.51238       -1.77749       -0.81949
C          2.46411       -1.16844       -1.68215
C          2.68782       -1.73208       -2.95569
H          3.39466       -1.23994       -3.62767
C          2.01310       -2.86872       -3.39121
H          2.19668       -3.26420       -4.39293
C          1.08803       -3.47852       -2.53957
H          0.53075       -4.36203       -2.86049
C          0.85525       -2.93476       -1.28137
H          0.11046       -3.39259       -0.62977
C          3.27243        0.04635       -1.35006
C          2.70896        1.27501       -0.91551
C          3.52609        2.39088       -0.68605
H          3.08843        3.32336       -0.32713
C          4.90523        2.31795       -0.88679
H          5.53041        3.19517       -0.70481
C          5.47477        1.11461       -1.30859
H          6.55513        1.03893       -1.45548
C          4.66568        0.00008       -1.53775
H          5.11932       -0.94089       -1.85664
C          0.26489        2.83058       -0.04701
C         -0.73995        2.92706        0.93159
H         -1.02610        2.04240        1.50005
C         -1.40935        4.13530        1.13039
H         -2.19202        4.19998        1.89009
C         -1.09359        5.24896        0.34511
H         -1.62359        6.19261        0.49718
C         -0.12321        5.14687       -0.65553
H          0.09535        6.00203       -1.29887
C          0.54680        3.94008       -0.86186
H          1.25695        3.85465       -1.68581
C          1.25690        0.62662        2.30461
C          2.58672        1.38690        2.42705
H          1.26935       -0.21739        3.00788
H          0.44883        1.28106        2.66387
C          3.00716        1.62194        3.87838
H          3.38254        0.83872        1.89601
H          2.50482        2.36173        1.91691
C          4.30379        2.42275        4.00097
H          2.19295        2.14204        4.41562
H          3.12410        0.64449        4.38181
H          4.59631        2.56929        5.05299
H          5.13536        1.90987        3.48903
H          4.20045        3.41956        3.54005
C          1.65941       -2.31181        1.64360
C          3.18067       -2.31097        1.84773
H          1.34014       -3.32301        1.34223
H          1.15635       -2.12479        2.60588
C          3.66335       -3.35560        2.85553
H          3.67249       -2.47874        0.87310
H          3.50334       -1.30882        2.17714
C          5.17793       -3.33319        3.06458
H          3.15261       -3.19089        3.82240
H          3.34819       -4.35952        2.51694
H          5.50250       -4.09373        3.79289
H          5.71185       -3.52552        2.11874
H          5.51288       -2.34966        3.43561
Ni        -0.72732       -0.88370        0.71018
P         -2.70271       -0.12735        0.17591
C         -4.14683        0.12159        1.28697
C         -2.70909       -1.93787       -0.19811
C         -3.93291        0.04656        2.67307
C         -5.43929        0.38855        0.80811
C         -2.81210       -2.47218       -1.49938
C         -2.38568       -2.81325        0.86920
C         -4.99557        0.21172        3.56652
H         -2.91969       -0.13250        3.04676
C         -6.49980        0.56135        1.70107
H         -5.61801        0.46418       -0.26743
C         -2.60931       -3.83220       -1.72402
H         -3.04264       -1.81828       -2.33997
C         -2.18247       -4.18061        0.63184
H         -2.37337       -2.44731        1.90130
C         -6.28108        0.46936        3.08070
H         -4.81799        0.14904        4.64338
H         -7.50310        0.76819        1.31929
C         -2.29027       -4.69118       -0.66179
H         -2.69477       -4.22651       -2.73970
H         -1.94238       -4.84282        1.46737
H         -7.11280        0.60581        3.77674
H         -2.12535       -5.75529       -0.84772
O          0.16837        0.68789       -1.70999
Al        -1.37637        0.79620       -2.69026
C         -1.26279       -0.62569       -4.04188
Cl        -1.36877        2.82318       -3.50759
H         -0.55388       -0.33604       -4.83703
H         -0.88603       -1.56518       -3.60276
H         -2.22752       -0.84257       -4.53547
C         -2.93504        0.76840       -1.37488
H         -3.04884        1.82918       -1.08987
H         -3.86890        0.46756       -1.88286
96
IN4-1Ni	Energy: -2539011.6185224
P         -1.87189       -1.13044        1.60492
C         -1.55142        0.43842        0.73391
C         -1.53481        0.56419       -0.66382
C         -1.37190       -0.62749       -1.54270
C         -2.20320       -1.80180       -1.60356
C         -1.88788       -2.80593       -2.52345
H         -2.51023       -3.70325       -2.54790
C         -0.77269       -2.72627       -3.37705
H         -0.55515       -3.54755       -4.06397
C          0.02732       -1.59431       -3.34886
H          0.87664       -1.49394       -4.02985
C         -0.26964       -0.54122       -2.46251
H          0.24775        0.40775       -2.60853
C         -3.35421       -2.03942       -0.69663
C         -3.26806       -1.89668        0.70814
C         -4.36231       -2.23010        1.52227
H         -4.26136       -2.09270        2.60139
C         -5.54902       -2.70593        0.96351
H         -6.39314       -2.96321        1.60818
C         -5.65148       -2.83543       -0.42419
H         -6.58164       -3.18778       -0.87776
C         -4.56709       -2.50737       -1.23853
H         -4.65870       -2.59852       -2.32324
C         -0.31406       -2.11017        1.49912
C          0.15666       -2.85039        0.39059
H         -0.46506       -3.01296       -0.48597
C          1.40344       -3.49396        0.45444
H          1.75083       -4.06467       -0.40868
C          2.19688       -3.39791        1.59422
H          3.17925       -3.87490        1.61911
C          1.72751       -2.68422        2.70637
H          2.33491       -2.62139        3.61286
C          0.48285       -2.06117        2.66687
H          0.09222       -1.53052        3.53743
C         -1.58778        1.63797        1.66384
C         -2.99783        2.19386        1.90668
H         -0.92399        2.42971        1.27885
H         -1.17453        1.33603        2.63723
C         -3.01204        3.38998        2.86010
H         -3.45634        2.48376        0.94487
H         -3.61996        1.38285        2.32050
C         -4.41600        3.94150        3.11001
H         -2.55342        3.08968        3.81943
H         -2.36484        4.18933        2.45329
H         -4.40185        4.79893        3.80217
H         -4.88478        4.27834        2.16964
H         -5.07219        3.16942        3.54539
C         -1.70238        1.90244       -1.35890
C         -3.09965        2.02403       -1.98773
H         -0.94893        2.02658       -2.15084
H         -1.54454        2.73166       -0.65513
C         -3.33912        3.37953       -2.65575
H         -3.23297        1.21520       -2.72797
H         -3.86691        1.85072       -1.21290
C         -4.72128        3.49709       -3.29876
H         -3.20897        4.18063       -1.90504
H         -2.55667        3.55155       -3.41757
H         -4.86962        4.48197       -3.77000
H         -4.86441        2.72828       -4.07660
H         -5.52008        3.35982       -2.55069
Ni         0.18110       -0.38779       -0.20571
P          2.20378        0.38554       -0.06584
C          3.58446       -0.82144       -0.26728
C          2.65333        1.35765        1.43484
C          2.51759        1.62479       -1.40597
C          3.46201       -1.74774       -1.31908
C          4.67917       -0.92530        0.60269
C          3.73112        2.25950        1.46893
C          1.85689        1.19888        2.57757
C          3.45475        1.46520       -2.43719
C          1.69147        2.76402       -1.41178
C          4.42935       -2.73339       -1.51658
H          2.58227       -1.70686       -1.96675
C          5.63725       -1.92871        0.41753
H          4.78377       -0.23046        1.43782
C          4.01081        2.97673        2.63440
H          4.34771        2.40569        0.57834
C          2.13698        1.91598        3.74439
H          1.00981        0.51457        2.53569
C          3.55644        2.42134       -3.45559
H          4.11232        0.59407       -2.45135
C          1.79861        3.71922       -2.42235
H          0.95604        2.89718       -0.61474
C          5.51989       -2.83018       -0.64376
H          4.32254       -3.44167       -2.34251
H          6.48086       -2.00358        1.10882
C          3.21529        2.80474        3.77424
H          4.84964        3.67755        2.65319
H          1.50441        1.78474        4.62599
C          2.73064        3.54782       -3.45360
H          4.29096        2.28228       -4.25335
H          1.14800        4.59760       -2.40911
H          6.27135       -3.61077       -0.78770
H          3.43377        3.37129        4.68326
H          2.81162        4.29117       -4.25070
O         -2.21337       -0.89529        3.05933
72
IN4-1-L	Energy: -2379948.9538638
P         -0.72830       -0.29715        0.69218
C          0.40657       -0.63941       -0.65526
C          0.94891        0.49734       -1.37411
C          0.79139        1.88810       -0.82481
C          0.92401        2.26881        0.54310
C          0.76540        3.63173        0.88262
H          0.83330        3.91709        1.93490
C          0.49703        4.61065       -0.06815
H          0.36905        5.65141        0.23880
C          0.37897        4.24142       -1.41235
H          0.15824        4.99034       -2.17725
C          0.52556        2.90558       -1.76509
H          0.40570        2.60556       -2.80964
C          1.18906        1.35402        1.70647
C          0.37625        0.23379        2.01573
C          0.55409       -0.50172        3.19108
H         -0.09364       -1.36032        3.38456
C          1.56629       -0.15026        4.08650
H          1.71110       -0.72417        5.00481
C          2.40087        0.93081        3.78796
H          3.21025        1.20121        4.47086
C          2.20746        1.67561        2.62076
H          2.86231        2.52276        2.40437
C         -1.98735        1.02536        0.56534
C         -2.56291        1.41909        1.78584
H         -2.19015        1.01017        2.72804
C         -3.61770        2.33273        1.80080
H         -4.06308        2.63019        2.75317
C         -4.10210        2.86293        0.60071
H         -4.92738        3.57938        0.61274
C         -3.52916        2.47462       -0.61378
H         -3.90112        2.88654       -1.55484
C         -2.47900        1.55670       -0.63145
H         -2.02896        1.24460       -1.57886
C          1.04078       -2.03175       -0.61632
C          1.85206       -2.39368        0.63694
H          1.69280       -2.11518       -1.49760
H          0.25659       -2.79004       -0.76259
C          2.71178       -3.64301        0.43983
H          2.49254       -1.54525        0.93251
H          1.16434       -2.56306        1.48064
C          3.47369       -4.04654        1.70230
H          2.06800       -4.47772        0.10785
H          3.42559       -3.46539       -0.38576
H          4.09357       -4.94235        1.53748
H          4.13969       -3.23447        2.04006
H          2.77974       -4.26714        2.53079
C          2.22504        0.33499       -2.20316
C          3.52033        0.40713       -1.38267
H          2.24549        1.12576       -2.97252
H          2.19492       -0.61511       -2.76042
C          4.78953        0.27318       -2.22576
H          3.54242        1.36158       -0.82686
H          3.50512       -0.38552       -0.61543
C          6.07116        0.32583       -1.39331
H          4.75200       -0.67720       -2.78943
H          4.80650        1.07360       -2.98799
H          6.97157        0.22734       -2.02076
H          6.14875        1.27892       -0.84330
H          6.09282       -0.48612       -0.64675
Ni        -0.63237       -0.37858       -2.14671
O         -1.48626       -1.62151        1.04476
Al        -2.78560       -2.50010        0.05867
C         -4.53629       -1.73754        0.50918
C         -2.33415       -4.40862        0.05699
Cl        -2.41051       -1.77444       -2.17185
H         -5.34516       -2.14995       -0.11889
H         -4.80748       -1.93654        1.56185
H         -4.53974       -0.64233        0.37307
H         -2.99355       -4.99072       -0.61011
H         -1.29644       -4.58497       -0.27568
H         -2.42863       -4.84394        1.06836
100
IN3-3-L	Energy: -2625735.2589010
P          1.03571        0.46145        0.56219
C         -1.38753       -2.33063        0.19369
C         -1.81658       -1.79330       -0.97572
C          0.10171       -2.66041        0.19984
C          0.98515       -2.49880        1.32131
C          2.24725       -3.09661        1.28616
H          2.91593       -2.94734        2.13664
C          2.69884       -3.80279        0.16384
H          3.69919       -4.24163        0.16533
C          1.87982       -3.91278       -0.95727
H          2.21986       -4.45184       -1.84457
C          0.59148       -3.37305       -0.92666
H         -0.08967       -3.55007       -1.75904
C          0.67740       -1.58628        2.46409
C          0.72389       -0.18918        2.25671
C          0.47562        0.69124        3.31868
H          0.53539        1.76977        3.14913
C          0.18274        0.18298        4.58810
H         -0.01019        0.87128        5.41467
C          0.14746       -1.19871        4.80183
H         -0.08329       -1.59476        5.79391
C          0.40701       -2.07930        3.74689
H          0.38032       -3.15950        3.91165
C          2.85673        0.36834        0.36732
C          3.38218       -0.52324       -0.57832
H          2.70346       -1.15584       -1.15276
C          4.76251       -0.61300       -0.77680
H          5.16226       -1.31313       -1.51528
C          5.62380        0.19820       -0.03171
H          6.70400        0.13848       -0.18896
C          5.10252        1.09186        0.91224
H          5.77403        1.73319        1.48854
C          3.72376        1.18025        1.11771
H          3.32610        1.89780        1.84030
C         -2.21204       -2.66791        1.42869
C         -2.70537       -1.44814        2.22082
H         -1.61653       -3.31566        2.09040
H         -3.07775       -3.27186        1.10669
C         -3.42451       -1.82494        3.51668
H         -1.85146       -0.79690        2.45585
H         -3.37467       -0.84714        1.58492
C         -3.86297       -0.60225        4.32281
H         -4.29967       -2.45969        3.28429
H         -2.74985       -2.44797        4.13102
H         -4.37933       -0.89060        5.25227
H         -2.99260        0.01648        4.59673
H         -4.55056        0.03429        3.74093
C         -3.08562       -1.71572       -1.74328
C         -4.38022       -1.42011       -0.96001
H         -3.20813       -2.68228       -2.26955
H         -2.96983       -0.96098       -2.53943
C         -5.59473       -1.25663       -1.87648
H         -4.57205       -2.22313       -0.22984
H         -4.24679       -0.49825       -0.36983
C         -6.87964       -0.94084       -1.11054
H         -5.38889       -0.45191       -2.60563
H         -5.72891       -2.17725       -2.47298
H         -7.73874       -0.82624       -1.79017
H         -7.12438       -1.74223       -0.39341
H         -6.77975       -0.00421       -0.53674
Ni        -0.27163       -0.78036       -0.79337
O          0.58070        1.96254        0.60702
Al         1.04336        3.73257        0.43510
C         -0.65792        4.72934        0.23835
C          2.36306        3.83807       -1.03907
Cl         1.94555        4.11523        2.42719
H         -0.52685        5.80335        0.46052
H         -1.06406        4.66624       -0.78747
H         -1.43636        4.35450        0.92795
H          1.92939        3.43643       -1.97593
H          2.67879        4.87439       -1.25604
H          3.27865        3.25741       -0.83173
C          0.01826        0.41688       -2.47486
C         -0.98106        0.83799       -1.87358
C          1.21346        0.30691       -3.32596
C          1.54650       -1.11538       -3.79464
H          2.06397        0.72072       -2.75569
H          1.07211        0.97460       -4.19418
C          2.88544       -1.20336       -4.52721
H          1.56625       -1.78008       -2.91587
H          0.73048       -1.49250       -4.43585
C          3.24689       -2.63328       -4.92935
H          2.86141       -0.55507       -5.42145
H          3.67577       -0.78941       -3.87532
H          4.21446       -2.67655       -5.45362
H          3.31782       -3.28620       -4.04255
H          2.48416       -3.06688       -5.59771
C         -2.09406        1.63375       -1.34171
C         -2.63173        2.66511       -2.34592
H         -1.72231        2.13712       -0.43380
H         -2.90571        0.96547       -1.01758
C         -3.78735        3.48130       -1.76267
H         -1.81032        3.33909       -2.64233
H         -2.96026        2.14744       -3.26484
C         -4.31611        4.53973       -2.73012
H         -4.60499        2.79494       -1.47331
H         -3.44578        3.96571       -0.83215
H         -5.15096        5.10772       -2.28999
H         -3.52541        5.26102       -2.99502
H         -4.67755        4.08361       -3.66750
106
IN3-2	Energy: -3030047.9986130
P          2.03300       -0.47346        0.51950
C          1.28363        0.58151       -0.74472
C          0.11037        1.19977       -0.48569
C         -0.33685        1.19820        2.34322
C          0.79828        1.39174        3.14808
C          0.60756        1.40976        4.55023
H          1.48025        1.50750        5.20051
C         -0.64914        1.25080        5.13814
H         -0.74308        1.25865        6.22685
C         -1.77697        1.06789        4.33382
H         -2.76960        0.94066        4.77308
C         -1.59500        1.06253        2.94931
H         -2.49639        0.91100        2.31587
C          2.20226        1.52457        2.65457
C          2.83575        0.67453        1.70529
C          4.21924        0.80259        1.47139
H          4.70977        0.15036        0.74747
C          4.97980        1.77757        2.11618
H          6.04809        1.85455        1.90224
C          4.35788        2.65393        3.00376
H          4.92849        3.44550        3.49621
C          2.99615        2.51428        3.26905
H          2.51896        3.20085        3.97133
C          0.90198       -1.66140        1.30832
C          0.25371       -2.57008        0.45379
H          0.33910       -2.46042       -0.62829
C         -0.48892       -3.62342        0.98834
H         -0.99331       -4.31867        0.31501
C         -0.58485       -3.78270        2.37479
H         -1.16962       -4.60713        2.79060
C          0.07306       -2.88993        3.22698
H          0.01055       -3.01493        4.31061
C          0.82527       -1.83854        2.69744
H          1.34612       -1.15649        3.36887
C          2.14431        0.82239       -1.97776
C          3.24261        1.88288       -1.82272
H          1.48379        1.10263       -2.81538
H          2.61376       -0.12477       -2.27867
C          4.02708        2.10937       -3.11586
H          2.79563        2.83128       -1.47154
H          3.94570        1.56182       -1.04087
C          5.20913        3.05987       -2.92951
H          4.40236        1.13455       -3.46936
H          3.34619        2.49459       -3.89847
H          5.74446        3.23407       -3.87687
H          4.88338        4.04076       -2.54185
H          5.92990        2.63488       -2.21201
C         -0.41685        2.34341       -1.32599
C         -0.98166        3.50899       -0.50251
H         -1.22216        1.97584       -1.98865
H          0.37114        2.73422       -1.99068
C         -1.52447        4.64549       -1.36905
H         -1.78671        3.13641        0.15397
H         -0.19875        3.88222        0.18037
C         -2.16184        5.76747       -0.54977
H         -0.70929        5.05330       -1.99366
H         -2.27039        4.23318       -2.07233
H         -2.54183        6.57773       -1.19247
H         -3.00919        5.38772        0.04665
H         -1.43809        6.20963        0.15512
Ni        -1.11777        0.63604        0.77631
P         -2.64027       -0.32730       -0.60632
C         -3.87177       -1.26143        0.38602
C         -1.99361       -1.54284       -1.81864
C         -3.65085        0.86283       -1.57530
C         -3.44352       -1.81812        1.60281
C         -5.19871       -1.45234       -0.03267
C         -0.95844       -1.14179       -2.68430
C         -2.40261       -2.88570       -1.81926
C         -3.89007        0.73603       -2.95152
C         -4.16308        1.97734       -0.88775
C         -4.32688       -2.56572        2.38522
H         -2.41386       -1.67404        1.93697
C         -6.08121       -2.19530        0.75571
H         -5.54242       -1.01767       -0.97437
C         -0.32541       -2.07224       -3.50911
H         -0.62161       -0.10657       -2.69651
C         -1.76833       -3.81414       -2.65102
H         -3.20031       -3.21686       -1.15220
C         -4.62434        1.71576       -3.62913
H         -3.49610       -0.12265       -3.49902
C         -4.90141        2.94831       -1.56406
H         -3.97266        2.09048        0.18305
C         -5.64669       -2.75406        1.96339
H         -3.97965       -2.99776        3.32694
H         -7.11335       -2.33869        0.42621
C         -0.72138       -3.41395       -3.48606
H          0.50184       -1.75603       -4.14734
H         -2.08736       -4.85938       -2.63463
C         -5.12869        2.82177       -2.93972
H         -4.80027        1.61238       -4.70275
H         -5.28768        3.81352       -1.01995
H         -6.34030       -3.33420        2.57731
H         -0.20591       -4.14464       -4.11337
H         -5.69632        3.58804       -3.47330
O          3.13877       -1.33232       -0.12222
Al         4.30683       -2.30530       -1.17308
C          3.27732       -2.87125       -2.77308
C          5.07206       -3.69112        0.00289
Cl         5.78289       -0.72817       -1.66272
H          3.02314       -2.03101       -3.44358
H          3.84400       -3.60030       -3.38021
H          2.32755       -3.36178       -2.48794
H          5.84962       -4.28966       -0.50477
H          5.53976       -3.25013        0.90130
H          4.29782       -4.39910        0.35313
91
IN3-2-PhMe	Energy: -2859685.2764750
P          0.73324       -1.10618       -0.89428
C          1.34816        0.63573       -0.53246
C          0.84974        0.98972        0.66208
C          1.25062       -1.00818        2.06633
C          2.47412       -1.70318        1.81826
C          3.19419       -2.15917        2.94962
H          4.09355       -2.75970        2.81682
C          2.78823       -1.90896        4.25846
H          3.38446       -2.29003        5.09130
C          1.62472       -1.17523        4.49281
H          1.29618       -0.95512        5.51221
C          0.88041       -0.73442        3.39747
H         -0.02747       -0.15095        3.59466
C          3.03231       -2.03402        0.45531
C          2.32063       -1.95307       -0.77911
C          2.89956       -2.32770       -1.99992
H          2.30534       -2.23544       -2.91250
C          4.21887       -2.77279       -2.05804
H          4.66606       -3.05901       -3.01267
C          4.96049       -2.81218       -0.87657
H          6.00938       -3.11862       -0.89442
C          4.37734       -2.45173        0.33820
H          5.01416       -2.47253        1.22087
C         -0.49455       -2.51275       -0.34133
C         -1.57825       -2.83387       -1.18642
H         -1.73241       -2.29029       -2.11445
C         -2.45816       -3.86653       -0.87117
H         -3.29205       -4.08098       -1.54361
C         -2.28557       -4.61116        0.30022
H         -2.98667       -5.41010        0.55395
C         -1.19953       -4.33446        1.13029
H         -1.02723       -4.92713        2.03217
C         -0.30252       -3.30800        0.80873
H          0.56022       -3.16003        1.45151
C          2.30422        1.31184       -1.49101
C          3.77617        1.19516       -1.06603
H          2.02197        2.36939       -1.60346
H          2.17234        0.87513       -2.49317
C          4.73125        1.90541       -2.02694
H          3.89836        1.60574       -0.04781
H          4.05719        0.13276       -0.99461
C          6.19918        1.75370       -1.62677
H          4.57982        1.50496       -3.04583
H          4.46549        2.97685       -2.08341
H          6.87153        2.26713       -2.33286
H          6.38361        2.17351       -0.62331
H          6.49150        0.69041       -1.59573
C          0.96699        2.18379        1.54582
C          1.48942        3.47314        0.89766
H          1.60000        1.90300        2.40758
H         -0.03279        2.37852        1.97218
C          1.38149        4.67913        1.83296
H          2.53826        3.33961        0.58415
H          0.91289        3.67418       -0.01905
C          1.86862        5.97685        1.18851
H          0.32814        4.79344        2.14443
H          1.95467        4.47949        2.75686
H          1.78279        6.83213        1.87788
H          2.92486        5.89989        0.87989
H          1.27992        6.21358        0.28605
Ni        -0.26010       -0.49959        0.99008
P         -1.98157        0.47516       -0.24435
C         -3.60474       -0.36726       -0.03019
C         -2.32018        2.18002        0.37041
C         -3.74977       -1.36221        0.94945
C         -4.70734       -0.04867       -0.84212
C         -1.82923        3.32009       -0.28458
C         -3.00686        2.34115        1.58959
C         -4.96889       -2.02402        1.12017
H         -2.89078       -1.63543        1.56899
C         -5.92650       -0.70851       -0.67195
H         -4.60862        0.71823       -1.61439
C         -2.00957        4.59021        0.27570
H         -1.30101        3.22260       -1.23325
C         -3.19062        3.60966        2.14121
H         -3.39937        1.46402        2.11110
C         -6.05985       -1.69798        0.30965
H         -5.06200       -2.80061        1.88362
H         -6.77583       -0.45269       -1.31077
C         -2.68623        4.74118        1.48785
H         -1.61441        5.46634       -0.24515
H         -3.72635        3.71614        3.08828
H         -7.01410       -2.21517        0.43951
H         -2.82420        5.73451        1.92248
O          0.16189       -0.90122       -2.37037
Al        -1.23674        0.27287       -2.63102
C         -2.64082       -0.47329       -3.78018
Cl        -0.42451        2.13831       -3.37547
H         -2.19394       -1.02496       -4.62620
H         -3.33619       -1.15576       -3.26430
H         -3.24580        0.34314       -4.21096
94
IN3-2-PhH	Energy: -2884351.5421198
P         -1.09862       -1.19778        0.71878
C         -1.33848        0.62850        0.58309
C         -0.78253        1.13622       -0.53071
C         -1.26633       -0.37481       -2.33572
C         -2.57919       -0.93991       -2.29359
C         -3.23336       -1.14328       -3.53454
H         -4.19127       -1.66244       -3.56131
C         -2.69183       -0.74517       -4.75444
H         -3.24290       -0.93363       -5.67911
C         -1.45162       -0.10701       -4.77932
H         -1.01588        0.23606       -5.72175
C         -0.76754        0.07234       -3.57633
H          0.20492        0.57674       -3.61554
C         -3.32158       -1.38663       -1.05689
C         -2.75974       -1.70569        0.21883
C         -3.55100       -2.18355        1.27566
H         -3.06897       -2.39972        2.23189
C         -4.92856       -2.33747        1.13294
H         -5.53301       -2.70698        1.96425
C         -5.51588       -1.96893       -0.07694
H         -6.59962       -2.02754       -0.20560
C         -4.72858       -1.50756       -1.13147
H         -5.24222       -1.19757       -2.04005
C          0.08482       -2.40051       -0.11377
C          1.19254       -2.87817        0.62197
H          1.40475       -2.48841        1.61283
C          2.04225       -3.84712        0.09842
H          2.90757       -4.16585        0.68275
C          1.80434       -4.38614       -1.17010
H          2.48109       -5.13743       -1.58414
C          0.68646       -3.96836       -1.89239
H          0.46185       -4.40542       -2.86820
C         -0.17753       -2.99974       -1.36863
H         -1.07181       -2.74846       -1.92926
C         -2.25620        1.26429        1.61344
C         -3.62882        1.65437        1.04666
H         -1.75888        2.14225        2.05715
H         -2.39439        0.57593        2.45979
C         -4.56654        2.23120        2.10920
H         -3.50391        2.38699        0.23004
H         -4.09681        0.76759        0.58860
C         -5.94564        2.58928        1.55462
H         -4.67323        1.49842        2.92921
H         -4.10063        3.12382        2.56464
H         -6.60719        2.99713        2.33572
H         -5.86997        3.34348        0.75288
H         -6.44042        1.70199        1.12444
C         -0.86816        2.52037       -1.09901
C         -0.34287        3.62169       -0.16461
H         -1.91700        2.72976       -1.37708
H         -0.30023        2.55192       -2.04122
C         -0.23797        4.98473       -0.85205
H         -0.99241        3.70315        0.72264
H          0.65180        3.33307        0.20879
C          0.36156        6.06035        0.05370
H          0.38593        4.87914       -1.75765
H         -1.23819        5.29824       -1.20301
H          0.42286        7.03509       -0.45656
H         -0.24182        6.19728        0.96681
H          1.38081        5.78048        0.36827
Ni         0.22792       -0.31335       -1.13687
P          2.04666        0.31269        0.14950
C          3.51303       -0.79932        0.15974
C          2.77516        1.88327       -0.49845
C          4.03571       -1.20866       -1.07858
C          4.08460       -1.30086        1.33850
C          3.50945        2.76306        0.31223
C          2.54457        2.22717       -1.83866
C          5.10759       -2.09962       -1.13928
H          3.59158       -0.83398       -2.00573
C          5.15645       -2.19824        1.27717
H          3.68299       -1.01830        2.31230
C          3.99519        3.96470       -0.20895
H          3.69194        2.51863        1.36107
C          3.03582        3.42549       -2.36430
H          1.95265        1.55540       -2.46568
C          5.67011       -2.59997        0.04120
H          5.50180       -2.41096       -2.11003
H          5.58729       -2.58611        2.20383
C          3.75795        4.29982       -1.54720
H          4.55829        4.64627        0.43378
H          2.84115        3.68268       -3.40857
H          6.50615       -3.30255       -0.00415
H          4.13138        5.24473       -1.94971
O         -0.79590       -1.45680        2.24360
Al         0.56369       -0.59864        3.18551
C          1.63278       -1.92801        4.17538
Cl        -0.39849        0.80339        4.54020
H          2.40026       -1.40991        4.77914
H          0.99002       -2.47454        4.88789
H          2.15928       -2.68751        3.57190
C          1.60466        0.60788        1.89123
H          0.96959        1.50752        1.86292
H          2.51558        0.89297        2.44703
92
IN3-2-L	Energy: -2575662.5755617
P          1.16758        0.87139       -0.20087
C         -1.51924       -0.83003        1.16159
C         -1.83650       -1.45292       -0.01680
C         -0.33639       -1.30286        1.97192
C          0.54452       -0.42780        2.67799
C          1.50102       -0.97980        3.54431
H          2.18196       -0.30044        4.06133
C          1.62306       -2.35827        3.72853
H          2.38259       -2.75442        4.40664
C          0.76004       -3.21851        3.04775
H          0.82126       -4.29921        3.19752
C         -0.20956       -2.69137        2.19663
H         -0.92433       -3.35645        1.71149
C          0.49339        1.06074        2.56717
C          0.70120        1.75059        1.35372
C          0.61194        3.15024        1.31869
H          0.74221        3.67592        0.37267
C          0.32468        3.87092        2.47947
H          0.23834        4.95888        2.42911
C          0.15059        3.19888        3.69182
H         -0.06780        3.75583        4.60647
C          0.24108        1.80634        3.73215
H          0.08182        1.27492        4.67384
C          2.95483        0.55999        0.05821
C          3.38187       -0.60875        0.70704
H          2.64996       -1.34555        1.04203
C          4.74554       -0.84565        0.89381
H          5.07374       -1.75730        1.40015
C          5.68742        0.07518        0.42065
H          6.75494       -0.11351        0.56109
C          5.26269        1.23166       -0.24306
H          5.99795        1.94555       -0.62326
C          3.89866        1.47635       -0.42708
H          3.55354        2.36655       -0.95821
C         -2.42473        0.24653        1.76752
C         -2.78140        1.39220        0.81615
H         -1.94773        0.65498        2.66631
H         -3.34235       -0.25370        2.12205
C         -3.52289        2.53650        1.50912
H         -1.86079        1.78510        0.35817
H         -3.38843        1.01282       -0.02354
C         -3.92583        3.64901        0.54080
H         -4.41636        2.13687        2.02526
H         -2.87161        2.94857        2.30101
H         -4.43256        4.47544        1.06471
H         -3.04560        4.05691        0.01961
H         -4.61600        3.26971       -0.23196
C         -3.09327       -1.73393       -0.74927
C         -4.39193       -1.84870        0.05833
H         -2.93172       -2.67658       -1.30411
H         -3.19218       -0.97214       -1.54735
C         -5.56622       -2.34237       -0.79103
H         -4.23307       -2.53255        0.91127
H         -4.65146       -0.87001        0.49192
C         -6.87611       -2.43045       -0.00789
H         -5.69384       -1.66654       -1.65597
H         -5.31835       -3.33223       -1.21659
H         -7.70323       -2.78884       -0.64073
H         -6.78402       -3.12184        0.84660
H         -7.16567       -1.44545        0.39470
Ni        -0.15234       -0.91764       -0.46457
O          1.10257        1.94843       -1.34580
Al        -0.03816        2.68103       -2.60278
C         -1.54586        1.39888       -2.85334
C          1.10388        3.09592       -4.15717
Cl        -0.80414        4.49963       -1.60984
H         -1.35098        0.65235       -3.64529
H         -1.76618        0.84835       -1.92207
H         -2.47121        1.93184       -3.13346
H          1.92724        3.78184       -3.88897
H          1.56640        2.18408       -4.57994
H          0.53790        3.57758       -4.97464
C          1.24907       -4.11213       -0.42243
C         -0.08314       -4.28300       -1.10364
C          2.40624       -3.62627       -0.89177
H          1.25141       -4.44621        0.61908
C         -0.39841       -3.48171       -2.37623
H         -0.86236       -4.03824       -0.36181
H         -0.22856       -5.35742       -1.32769
C          2.69188       -3.11805       -2.28116
H          3.24333       -3.57626       -0.18678
C         -0.27920       -1.96476       -2.33268
H         -1.43639       -3.72300       -2.65378
H          0.20989       -3.85066       -3.21622
C          2.32155       -1.64522       -2.51902
H          2.20106       -3.75208       -3.03280
H          3.77227       -3.21423       -2.47392
C          0.88281       -1.20634       -2.37209
H         -1.16722       -1.44109       -2.69687
H          2.96136       -0.99874       -1.90223
H          2.58997       -1.38693       -3.56102
H          0.74473       -0.18027       -2.72493
106
IN3-1	Energy: -3030070.0611306
P         -1.54922        0.16249       -0.26690
C          1.37830        1.97906       -1.45427
C          2.16862        1.13405       -0.72952
C          0.60095        1.29557       -2.56069
C         -0.76219        1.56199       -2.91066
C         -1.30423        0.96595       -4.05609
H         -2.35125        1.16376       -4.29565
C         -0.56673        0.07832       -4.84540
H         -1.02740       -0.38191       -5.72260
C          0.74791       -0.22713       -4.49204
H          1.34024       -0.91574       -5.09965
C          1.32606        0.39095       -3.38259
H          2.38091        0.23221       -3.15821
C         -1.68376        2.35839       -2.04511
C         -2.16168        1.81567       -0.83179
C         -3.07201        2.54700       -0.05483
H         -3.47738        2.12204        0.86447
C         -3.49825        3.81070       -0.47140
H         -4.20625        4.36876        0.14604
C         -3.03204        4.34822       -1.67428
H         -3.36500        5.33590       -2.00315
C         -2.14023        3.61676       -2.46285
H         -1.77516        4.02787       -3.40770
C         -2.63201       -1.04710       -1.11071
C         -2.11345       -1.80490       -2.16945
H         -1.08334       -1.64181       -2.49750
C         -2.90113       -2.78140       -2.78328
H         -2.48958       -3.37803       -3.60132
C         -4.20599       -3.00685       -2.33343
H         -4.82107       -3.77711       -2.80659
C         -4.72136       -2.25628       -1.26943
H         -5.73790       -2.43927       -0.91145
C         -3.93913       -1.27710       -0.65225
H         -4.33477       -0.70876        0.19489
C          1.20089        3.46640       -1.18628
C          0.67924        3.74561        0.23027
H          0.51621        3.89879       -1.92841
H          2.17083        3.96971       -1.33555
C          0.32095        5.20974        0.48307
H         -0.20921        3.12026        0.41089
H          1.43234        3.41006        0.96632
C         -0.21420        5.44693        1.89565
H          1.20711        5.84571        0.30014
H         -0.43782        5.51971       -0.25743
H         -0.48923        6.50181        2.05483
H         -1.10501        4.82827        2.08986
H          0.53672        5.17735        2.65736
C          3.40996        1.24491        0.07093
C          4.25266        2.51665       -0.08453
H          4.02913        0.36581       -0.19441
H          3.16422        1.07432        1.13549
C          5.58612        2.42876        0.66228
H          4.43749        2.70283       -1.15757
H          3.68763        3.38821        0.28627
C          6.43200        3.69568        0.53446
H          5.38842        2.21874        1.72930
H          6.15530        1.55890        0.28644
H          7.38479        3.60503        1.07986
H          6.66955        3.91119       -0.52092
H          5.89846        4.57296        0.93720
Ni         0.62980        0.13174       -0.72975
P          1.23998       -1.63321        0.36473
C          0.15537       -3.10472        0.17419
C          1.30932       -1.34948        2.17126
C          2.92154       -2.18735       -0.14658
C          0.42670       -4.12883       -0.74716
C         -1.05174       -3.12635        0.89563
C          1.50982       -2.41232        3.06978
C          1.13356       -0.04910        2.66644
C          3.18240       -2.26393       -1.52715
C          3.96134       -2.44964        0.75675
C         -0.50282       -5.15265       -0.95021
H          1.36277       -4.13849       -1.30790
C         -1.97491       -4.15115        0.68658
H         -1.28679       -2.33379        1.60623
C          1.57258       -2.16495        4.44178
H          1.60144       -3.43510        2.69619
C          1.18750        0.19298        4.04145
H          0.91650        0.76905        1.97729
C          4.44848       -2.61953       -1.99339
H          2.38925       -2.02344       -2.23878
C          5.23474       -2.79210        0.28673
H          3.79035       -2.37143        1.83126
C         -1.70697       -5.16255       -0.24021
H         -0.28291       -5.94564       -1.66962
H         -2.91462       -4.14328        1.24298
C          1.41691       -0.86145        4.92778
H          1.72355       -2.99483        5.13632
H          1.01717        1.20364        4.41653
C          5.48110       -2.88201       -1.08510
H          4.63428       -2.68008       -3.06878
H          6.03839       -2.98484        1.00186
H         -2.43742       -5.95714       -0.41075
H          1.44692       -0.67342        6.00371
H          6.47673       -3.14874       -1.44823
O         -1.87725        0.05780        1.26288
Al        -2.54632        0.34670        2.93887
C         -1.77869        2.07834        3.54920
C         -2.25474       -1.31654        3.96909
Cl        -4.72417        0.59555        2.55898
H         -1.60813        2.11364        4.64061
H         -0.81025        2.29446        3.06199
H         -2.45091        2.91991        3.30463
H         -1.19920       -1.63568        3.99251
H         -2.57740       -1.20151        5.01967
H         -2.84421       -2.15214        3.54971
91
IN3-1-PhMe	Energy: -2859745.0977308
P          0.22847        0.75620        1.03148
C          1.16669       -0.97395       -1.23840
C          2.39200       -0.56320       -1.59171
C          2.85999        0.83627       -1.33598
C          3.18329        1.32649       -0.05183
C          3.65032        2.64533        0.08809
H          3.88646        3.01385        1.08896
C          3.78328        3.48659       -1.01399
H          4.12746        4.51464       -0.87901
C          3.46098        3.00754       -2.28767
H          3.55257        3.65792       -3.16141
C          3.01569        1.69546       -2.43971
H          2.76497        1.31926       -3.43524
C          3.06068        0.47863        1.17211
C          1.81241        0.18995        1.76500
C          1.74998       -0.62393        2.90685
H          0.77996       -0.86695        3.34052
C          2.91809       -1.13749        3.47497
H          2.85435       -1.77473        4.36042
C          4.15864       -0.83233        2.91098
H          5.07791       -1.22439        3.35364
C          4.22389       -0.02672        1.77120
H          5.19116        0.21012        1.32161
C          0.36847        2.53908        0.68251
C          0.55601        3.45031        1.73310
H          0.65726        3.08536        2.75819
C          0.60507        4.81827        1.46067
H          0.75303        5.53106        2.27618
C          0.46049        5.27778        0.14522
H          0.49800        6.35012       -0.06412
C          0.26153        4.36921       -0.89778
H          0.13832        4.72462       -1.92313
C          0.20980        3.00044       -0.62868
H          0.04773        2.28077       -1.43377
C          0.48190       -2.28441       -1.48809
C          0.78596       -3.38001       -0.45570
H          0.61949       -2.63170       -2.52715
H         -0.65582       -2.12170       -1.47355
C         -0.05374       -4.64568       -0.63006
H          1.86232       -3.61879       -0.51287
H          0.61283       -2.96006        0.54835
C          0.15469       -5.65007        0.50307
H         -1.12035       -4.36360       -0.67760
H          0.17878       -5.11243       -1.60485
H         -0.44338       -6.56291        0.35220
H          1.21305       -5.95151        0.58039
H         -0.13955       -5.20784        1.46881
C          3.39474       -1.46806       -2.28769
C          4.55443       -1.86847       -1.36154
H          3.80989       -0.95189       -3.17253
H          2.89650       -2.37815       -2.65899
C          5.57747       -2.79099       -2.02668
H          5.06099       -0.95620       -1.00088
H          4.14147       -2.35451       -0.46005
C          6.72614       -3.17850       -1.09452
H          5.06620       -3.70310       -2.38574
H          5.98039       -2.29714       -2.92982
H          7.44914       -3.84487       -1.59171
H          7.27553       -2.28635       -0.74937
H          6.35099       -3.69978       -0.19776
Ni        -0.46670       -0.45895       -0.58380
P         -2.66022       -0.16628       -0.03115
C         -3.05045        1.53731       -0.59530
C         -3.87354       -1.31110       -0.78854
C         -2.98757        1.85475       -1.96636
C         -3.25108        2.57751        0.32693
C         -4.98069       -0.88843       -1.54273
C         -3.67968       -2.69121       -0.58040
C         -3.13677        3.17259       -2.40101
H         -2.81310        1.06000       -2.69716
C         -3.37909        3.90018       -0.10812
H         -3.29572        2.36092        1.39600
C         -5.86333       -1.82649       -2.08890
H         -5.15956        0.17650       -1.70491
C         -4.56631       -3.62174       -1.12356
H         -2.84058       -3.03285        0.03066
C         -3.32561        4.20134       -1.47067
H         -3.08961        3.40043       -3.46922
H         -3.51695        4.69804        0.62558
C         -5.65978       -3.19406       -1.88585
H         -6.71921       -1.48131       -2.67527
H         -4.40166       -4.68816       -0.94787
H         -3.42451        5.23588       -1.80879
H         -6.35158       -3.92348       -2.31457
O         -0.79386        0.67484        2.27020
Al        -2.27529       -0.35172        2.35143
C         -3.59213        0.22194        3.67147
Cl        -1.57926       -2.42587        2.49039
H         -3.20690        0.08922        4.69752
H         -3.86182        1.28601        3.55646
H         -4.52266       -0.36571        3.59224
94
IN3-1-PhH	Energy: -2884403.6839712
P          0.96915        1.07097        0.72608
C          1.05940       -1.36584       -2.03808
C         -0.17502       -1.79227       -1.65438
C          1.19363        0.09390       -2.41132
C          2.29982        0.92877       -2.04239
C          2.45881        2.17139       -2.66424
H          3.29897        2.80072       -2.36207
C          1.53340        2.64882       -3.59882
H          1.67969        3.62941       -4.05758
C          0.41098        1.88115       -3.90995
H         -0.32873        2.24597       -4.62671
C          0.25729        0.61608       -3.33985
H         -0.56247       -0.02964       -3.65591
C          3.21348        0.57684       -0.91201
C          2.73006        0.62942        0.41508
C          3.56554        0.27968        1.48291
H          3.16381        0.29007        2.49737
C          4.88834       -0.10076        1.24253
H          5.53252       -0.38528        2.07803
C          5.38303       -0.12027       -0.06462
H          6.41703       -0.41776       -0.25578
C          4.55087        0.22386       -1.13399
H          4.93047        0.19211       -2.15837
C          0.89899        2.88930        0.55426
C          0.24670        3.45530       -0.54685
H         -0.20059        2.80541       -1.30117
C          0.14995        4.84378       -0.66619
H         -0.36766        5.27894       -1.52453
C          0.69666        5.66913        0.32024
H          0.61584        6.75577        0.23111
C          1.33784        5.10483        1.43077
H          1.75666        5.75055        2.20715
C          1.43814        3.71768        1.55090
H          1.91926        3.26972        2.42380
C          2.28555       -2.26852       -2.10677
C          2.68981       -2.83460       -0.73979
H          3.12642       -1.71833       -2.55479
H          2.06027       -3.09795       -2.80165
C          3.99636       -3.62601       -0.75294
H          2.77080       -2.01140       -0.01649
H          1.87453       -3.46705       -0.35204
C          4.38592       -4.11768        0.64200
H          3.90980       -4.48255       -1.44743
H          4.80123       -2.98550       -1.15752
H          5.33138       -4.68376        0.62835
H          4.50346       -3.26822        1.33448
H          3.60458       -4.76966        1.06602
C         -0.73060       -3.16992       -1.60512
C         -1.19883       -3.61310       -0.21347
H          0.01721       -3.88582       -1.99641
H         -1.58617       -3.22097       -2.30626
C         -1.51145       -5.10523       -0.10927
H         -0.43093       -3.34577        0.52884
H         -2.10032       -3.04087        0.05468
C         -1.98190       -5.49401        1.29335
H         -2.27841       -5.38040       -0.85702
H         -0.60820       -5.68613       -0.37188
H         -2.17822       -6.57496        1.37714
H         -1.22352       -5.22459        2.04706
H         -2.91169       -4.96255        1.55895
Ni        -0.16725       -0.22348       -0.68290
P         -2.02720       -0.11966        0.42365
C         -2.51102        1.64949        0.59888
C         -3.50074       -0.85094       -0.41032
C         -3.09349        2.31505       -0.49428
C         -2.21124        2.38085        1.75899
C         -3.49703       -1.03964       -1.79963
C         -4.63735       -1.21585        0.32849
C         -3.37713        3.67931       -0.42412
H         -3.32806        1.76251       -1.40738
C         -2.49088        3.74899        1.82315
H         -1.73696        1.89721        2.61269
C         -4.61400       -1.57737       -2.44554
H         -2.59869       -0.77791       -2.36367
C         -5.75015       -1.76162       -0.31616
H         -4.65158       -1.08140        1.41250
C         -3.07288        4.40177        0.73498
H         -3.83314        4.18259       -1.28069
H         -2.23795        4.30669        2.72782
C         -5.74149       -1.94236       -1.70382
H         -4.59911       -1.72170       -3.52898
H         -6.62822       -2.04901        0.26791
H         -3.28307        5.47286        0.78581
H         -6.61215       -2.37269       -2.20524
O          0.74358        0.82450        2.28532
Al        -0.11981       -0.57326        3.06543
C         -0.28439       -0.26707        4.99667
Cl         1.09161       -2.32162        2.50100
H         -0.81833       -1.09326        5.49904
H          0.70191       -0.17645        5.48431
H         -0.84310        0.66120        5.21623
C         -1.90579       -0.78035        2.10477
H         -2.03936       -1.87037        2.01939
H         -2.73529       -0.37984        2.71183
96
IN3-1Ni	Energy: -2538995.7498370
P          1.16255       -0.76884       -1.75760
C          1.09507        1.04121        0.27723
C          1.91309        0.57976        1.24743
C          1.73012       -0.84995        1.68013
C          2.39955       -1.95036        1.08231
C          2.20997       -3.23802        1.61560
H          2.72862       -4.07815        1.14741
C          1.34882       -3.46686        2.69139
H          1.21121       -4.48109        3.07449
C          0.65846       -2.39320        3.25883
H         -0.03019       -2.55464        4.09236
C          0.86115       -1.10438        2.76050
H          0.33525       -0.25842        3.20974
C          3.29659       -1.81652       -0.10664
C          2.85242       -1.38090       -1.37743
C          3.76170       -1.29472       -2.44412
H          3.39498       -0.91997       -3.40267
C          5.09813       -1.66210       -2.27903
H          5.79288       -1.58918       -3.11970
C          5.53845       -2.11840       -1.03444
H          6.58270       -2.40704       -0.88914
C          4.64273       -2.19486        0.03393
H          4.99123       -2.53526        1.01217
C         -0.13762       -2.08574       -1.77519
C         -0.50021       -2.81255       -0.61946
H          0.15523       -2.84848        0.25083
C         -1.68073       -3.57202       -0.60733
H         -1.94834       -4.13254        0.29040
C         -2.51138       -3.59979       -1.72410
H         -3.43805       -4.17708       -1.70094
C         -2.16651       -2.86659       -2.87139
H         -2.82062       -2.88683       -3.74727
C         -1.00313       -2.10462       -2.89410
H         -0.73037       -1.50253       -3.76433
C          1.10885        2.44029       -0.28274
C          2.19986        2.67390       -1.34016
H          1.23510        3.17393        0.53700
H          0.12880        2.66144       -0.73355
C          2.16905        4.08542       -1.92879
H          3.18886        2.47880       -0.88732
H          2.07465        1.93757       -2.14926
C          3.24620        4.31037       -2.99059
H          1.17114        4.26786       -2.36822
H          2.28182        4.82963       -1.11805
H          3.20329        5.32886       -3.41002
H          4.25554        4.16404       -2.56956
H          3.13244        3.59649       -3.82330
C          2.94624        1.39004        2.00530
C          4.39099        0.95713        1.71108
H          2.76399        1.29510        3.09323
H          2.83457        2.45868        1.76184
C          5.44342        1.80588        2.42642
H          4.52053       -0.10085        1.99677
H          4.56169        0.99181        0.62105
C          6.87397        1.35281        2.13115
H          5.31994        2.86406        2.13099
H          5.25948        1.77469        3.51623
H          7.61806        1.97924        2.64913
H          7.03343        0.30901        2.45074
H          7.08874        1.39934        1.05030
Ni        -0.16924       -0.27702       -0.19930
P         -2.19718        0.49163        0.33042
C         -3.55082       -0.75605        0.31786
C         -2.68877        1.70675       -0.96899
C         -2.47113        1.37905        1.92225
C         -3.57861       -1.70351        1.35751
C         -4.48710       -0.85687       -0.72042
C         -3.75663        2.60205       -0.78984
C         -1.96964        1.72588       -2.17775
C         -3.72108        1.44191        2.56246
C         -1.36854        2.02165        2.51065
C         -4.54307       -2.71061        1.37334
H         -2.83485       -1.65196        2.15793
C         -5.44605       -1.87644       -0.70912
H         -4.46955       -0.13962       -1.54321
C         -4.10644        3.49531       -1.80491
H         -4.31477        2.60842        0.14896
C         -2.32554        2.62091       -3.19152
H         -1.11521        1.06225       -2.33655
C         -3.86538        2.14499        3.76168
H         -4.58445        0.93190        2.12922
C         -1.51737        2.72621        3.70855
H         -0.38950        1.95264        2.03373
C         -5.48176       -2.80010        0.33782
H         -4.55905       -3.43430        2.19249
H         -6.16969       -1.94483       -1.52549
C         -3.39199        3.50526       -3.00850
H         -4.93669        4.19007       -1.65359
H         -1.75290        2.62723       -4.12214
C         -2.76520        2.79040        4.33611
H         -4.84232        2.18704        4.25040
H         -0.65086        3.22040        4.15529
H         -6.23525       -3.59180        0.34707
H         -3.66374        4.20860       -3.80002
H         -2.88022        3.33804        5.27508
O          1.15748       -0.02250       -3.08751
72
IN3-1-L	Energy: -2379953.2716059
P         -1.30837        0.50018        0.34738
C          0.84007       -0.75263       -1.38657
C          1.95064       -0.01734       -1.24833
C          1.91462        1.42111       -0.83840
C          1.59952        1.85017        0.46898
C          1.63534        3.22308        0.77238
H          1.37850        3.54232        1.78494
C          1.95931        4.17061       -0.19549
H          1.96016        5.23314        0.05842
C          2.27015        3.75058       -1.49260
H          2.51946        4.48241       -2.26520
C          2.25509        2.39136       -1.79960
H          2.49911        2.06123       -2.81290
C          1.24113        0.89674        1.56326
C         -0.03247        0.29348        1.65149
C         -0.32731       -0.56747        2.71979
H         -1.31440       -1.02721        2.77572
C          0.62908       -0.83440        3.70228
H          0.38671       -1.50948        4.52673
C          1.88686       -0.23221        3.62762
H          2.64068       -0.43166        4.39350
C          2.18188        0.63165        2.56955
H          3.16268        1.10943        2.51012
C         -1.49931        2.28635        0.05343
C         -1.93721        3.12802        1.08756
H         -2.15672        2.71072        2.07352
C         -2.09020        4.49430        0.84784
H         -2.42971        5.15355        1.65091
C         -1.81128        5.02010       -0.42022
H         -1.92887        6.09138       -0.60320
C         -1.38703        4.17847       -1.45239
H         -1.16840        4.58781       -2.44148
C         -1.23836        2.80942       -1.21807
H         -0.89592        2.13984       -2.01124
C          0.68062       -2.17640       -1.83891
C          0.91953       -3.22937       -0.74389
H          1.25443       -2.38558       -2.75827
H         -0.38560       -2.32369       -2.21776
C          0.27330       -4.58331       -1.03891
H          2.00837       -3.33860       -0.59815
H          0.52487       -2.83383        0.20701
C          0.48752       -5.60044        0.08120
H         -0.81019       -4.42780       -1.19189
H          0.66593       -4.97929       -1.99324
H          0.01615       -6.56743       -0.15490
H          1.56101       -5.78358        0.25704
H          0.05070       -5.23780        1.02638
C          3.33707       -0.58606       -1.50137
C          4.11986       -0.80279       -0.19642
H          3.90821        0.10440       -2.14790
H          3.26822       -1.54160       -2.04584
C          5.51816       -1.38460       -0.41202
H          4.19947        0.15811        0.34127
H          3.53569       -1.46637        0.46533
C          6.28560       -1.59207        0.89426
H          5.43341       -2.34651       -0.95042
H          6.09184       -0.71617       -1.07971
H          7.28768       -2.01412        0.71674
H          6.41468       -0.63904        1.43454
H          5.74614       -2.28002        1.56685
Ni        -0.96822       -0.76305       -1.33614
O         -2.66080        0.02337        1.04652
Al        -3.68074       -1.41687        0.60372
C         -5.59466       -1.03223        0.74438
C         -2.81515       -3.05338        1.28430
Cl        -3.12993       -1.47063       -1.69650
H         -6.21219       -1.83383        0.30259
H         -5.90888       -0.92716        1.79854
H         -5.85641       -0.09141        0.23030
H         -3.25588       -3.96898        0.85218
H         -1.74046       -3.06128        1.02708
H         -2.88412       -3.15068        2.38308
77
IN2-4-L	Energy: -2830747.9768160
P          2.49079        0.35946       -0.08569
C          0.49525       -1.35525       -0.91371
C          0.79402       -2.24163        0.15282
C          0.55050       -3.62209       -0.01318
H          0.80999       -4.31474        0.79047
C          0.02741       -4.13392       -1.19938
H         -0.14871       -5.20796       -1.29986
C         -0.24912       -3.26572       -2.25886
H         -0.65572       -3.65111       -3.19805
C         -0.00935       -1.89818       -2.10947
H         -0.25832       -1.22551       -2.93359
C          1.42281       -1.76881        1.42021
C          2.27012       -0.63646        1.43334
C          2.87513       -0.20199        2.61896
H          3.50832        0.68716        2.59332
C          2.65955       -0.88974        3.81540
H          3.13339       -0.54649        4.73836
C          1.82761       -2.01225        3.81906
H          1.63786       -2.55176        4.75093
C          1.21791       -2.44025        2.63845
H          0.54101       -3.29565        2.67085
C          3.83108       -0.40777       -1.07429
C          3.80893       -1.75938       -1.45919
H          2.98606       -2.40815       -1.15848
C          4.84658       -2.28172       -2.23383
H          4.82287       -3.33503       -2.52494
C          5.90819       -1.46467       -2.63792
H          6.71667       -1.87751       -3.24704
C          5.93102       -0.11957       -2.25974
H          6.75801        0.52447       -2.57005
C          4.89803        0.40966       -1.48038
H          4.91560        1.45725       -1.17467
O          3.12707        1.73845        0.39409
Al         2.34089        3.36409        0.57809
C          3.41733        4.76245       -0.28277
C          1.60477        3.54167        2.39948
Cl         0.51138        2.92503       -0.80424
H          2.89033        5.73235       -0.32064
H          4.36657        4.93462        0.25664
H          3.67627        4.49076       -1.32120
H          1.22476        2.56759        2.75245
H          2.37124        3.86882        3.12528
H          0.77426        4.26723        2.46024
Ni         0.54486        0.53608       -0.91701
O         -1.34438        0.67744       -1.54986
P         -2.48504        0.34398       -0.58072
C         -2.00796        0.17633        1.16150
C         -3.17258       -1.33286       -0.63489
C         -3.79017        1.57919       -0.77482
C         -2.36072       -1.10465        1.64073
C         -1.32777        1.09674        1.95724
C         -3.01265       -1.96190        0.62101
C         -3.73996       -2.00032       -1.71790
C         -5.11508        1.32877       -0.38366
C         -3.42511        2.83150       -1.29545
C         -2.04789       -1.44340        2.95934
C         -1.01041        0.73865        3.27305
H         -1.02119        2.06413        1.55318
C         -3.43934       -3.28447        0.77470
H         -3.84325       -1.50166       -2.68484
C         -4.16234       -3.32429       -1.55160
H         -5.39588        0.35081        0.01624
C         -6.07502        2.33390       -0.51464
C         -4.39300        3.83155       -1.41989
H         -2.38841        3.00978       -1.59119
H         -2.30463       -2.42815        3.35567
C         -1.37614       -0.51820        3.76686
H         -0.46329        1.43902        3.90679
C         -4.01064       -3.95653       -0.31163
H         -3.32196       -3.79618        1.73223
H         -4.60331       -3.86661       -2.39111
H         -7.10831        2.14207       -0.21530
C         -5.71378        3.58383       -1.03177
H         -4.11328        4.80795       -1.82283
H         -1.11359       -0.79096        4.79128
H         -4.33772       -4.99221       -0.19018
H         -6.46791        4.36851       -1.13338
78
IN2-3	Energy: -2784242.3297631
P          1.98606       -0.21876       -0.46370
C          0.01281       -2.10393       -0.28135
C          0.62568       -2.61483        0.88780
C          0.50392       -3.99303        1.15640
H          0.99266       -4.41064        2.03952
C         -0.18502       -4.84747        0.29376
H         -0.25350       -5.91329        0.52494
C         -0.76387       -4.33818       -0.87180
H         -1.30260       -4.99665       -1.55854
C         -0.65462       -2.97326       -1.15749
H         -1.12882       -2.58118       -2.06156
C          1.42729       -1.74725        1.80109
C          2.16742       -0.64607        1.30238
C          2.95063        0.14526        2.15251
H          3.52359        0.98572        1.75249
C          2.99197       -0.13301        3.52153
H          3.59489        0.49344        4.18294
C          2.25031       -1.20106        4.03325
H          2.26122       -1.41253        5.10572
C          1.48206       -1.99942        3.18195
H          0.88825       -2.81331        3.60263
C          3.33710       -1.01658       -1.37291
C          4.52372       -0.29215       -1.57934
H          4.61161        0.73331       -1.20793
C          5.58716       -0.89971       -2.25119
H          6.51277       -0.34140       -2.41204
C          5.46936       -2.21447       -2.71627
H          6.30445       -2.68294       -3.24367
C          4.28467       -2.93022       -2.51118
H          4.19185       -3.95525       -2.87883
C          3.21356       -2.33407       -1.84094
H          2.28474       -2.88810       -1.68478
Ni        -0.08479       -0.32295       -0.78023
P         -2.21804        0.29413       -0.30597
C         -3.55897       -0.72207       -1.02508
C         -2.58200        2.03408       -0.74365
C         -2.45548        0.20427        1.51280
C         -4.31995       -0.27809       -2.11902
C         -3.74208       -2.03232       -0.54532
C         -3.79253        2.65953       -0.39826
C         -1.57903        2.77673       -1.38514
C         -1.32362        0.39393        2.32226
C         -3.70805       -0.00632        2.11299
C         -5.25784       -1.12741       -2.71376
H         -4.18507        0.73428       -2.50609
C         -4.68170       -2.87491       -1.14194
H         -3.14665       -2.39462        0.29499
C         -3.99395        4.00590       -0.70317
H         -4.57416        2.09486        0.11590
C         -1.77779        4.12865       -1.68061
H         -0.62283        2.31015       -1.64049
C         -1.44181        0.38022        3.71359
H         -0.34459        0.55475        1.86841
C         -3.82139       -0.02304        3.50528
H         -4.59420       -0.17038        1.49541
C         -5.44175       -2.42510       -2.22707
H         -5.84855       -0.77031       -3.56108
H         -4.81621       -3.88946       -0.75869
C         -2.98643        4.74099       -1.34201
H         -4.93626        4.48884       -0.43252
H         -0.97763        4.69637       -2.15893
C         -2.68995        0.17031        4.30650
H         -0.54968        0.52567        4.32650
H         -4.79790       -0.19005        3.96700
H         -6.17674       -3.08609       -2.69319
H         -3.14359        5.79865       -1.56804
H         -2.78322        0.15396        5.39540
O          2.11712        1.32501       -0.70230
Al         2.21890        3.08194       -0.13544
C          0.97189        3.23691        1.39496
C          1.91128        4.17167       -1.75968
Cl         4.33409        3.14841        0.50781
H          0.96984        4.25460        1.82499
H         -0.07203        3.01857        1.10430
H          1.23359        2.54485        2.21496
H          2.84453        4.30467       -2.33403
H          1.18414        3.69875       -2.44540
H          1.52989        5.18161       -1.52365
44
IN2-3-L	Energy: -2134132.3111785
P         -0.42414        0.07936        0.40015
C          1.60925       -0.32201       -1.37751
C          2.51300       -0.70130       -0.35563
C          3.89428       -0.57932       -0.60887
H          4.61431       -0.82829        0.17314
C          4.37350       -0.11342       -1.83434
H          5.45076       -0.02787       -1.99689
C          3.47853        0.26338       -2.83942
H          3.84594        0.63852       -3.79825
C          2.10447        0.18025       -2.59365
H          1.41519        0.50794       -3.38417
C          2.02487       -1.18576        0.96807
C          0.72288       -0.87766        1.43270
C          0.26245       -1.34287        2.67182
H         -0.75520       -1.09918        2.98460
C          1.09103       -2.11721        3.48445
H          0.73042       -2.47977        4.44987
C          2.37871       -2.43403        3.04223
H          3.03222       -3.05593        3.65932
C          2.83377       -1.97838        1.80412
H          3.82948       -2.27338        1.46956
C         -0.15505        1.85464        0.72764
C          1.12163        2.43422        0.64033
H          1.98962        1.82405        0.38328
C          1.28200        3.79963        0.87993
H          2.27727        4.24643        0.81559
C          0.17403        4.59445        1.19762
H          0.30354        5.66421        1.38073
C         -1.09701        4.01917        1.27918
H         -1.96437        4.63585        1.52779
C         -1.26587        2.65115        1.04523
H         -2.25497        2.19466        1.11481
Ni        -0.20741       -0.47849       -1.58515
O         -1.89191       -0.22479        0.91087
Al        -3.32776       -0.86327       -0.02782
C         -4.75611        0.48065       -0.01994
C         -3.55714       -2.77904        0.31267
Cl        -2.36414       -0.73837       -2.21078
H         -5.60069        0.20233       -0.67403
H         -5.16849        0.62388        0.99541
H         -4.38765        1.46295       -0.36456
H         -2.60599       -3.32331        0.17724
H         -3.89568       -2.97003        1.34722
H         -4.29904       -3.24221       -0.36090
71
IN2-3-Al	Energy: -1433439.9041211
P         -0.81004        0.43227       -0.23056
C          1.57523       -0.53186       -0.57547
C          0.87645        0.62194       -0.79904
C          2.68904       -0.35913        0.39215
C          2.19861       -0.14048        1.71209
C          3.14808        0.24207        2.68092
H          2.81632        0.48860        3.69101
C          4.50903        0.34674        2.38007
H          5.20838        0.66053        3.15880
C          4.97176        0.05339        1.09670
H          6.03688        0.11774        0.86210
C          4.05221       -0.29580        0.10353
H          4.38682       -0.49382       -0.91682
C          0.75935       -0.35857        2.16469
C         -0.49391       -0.05843        1.52209
C         -1.70682       -0.27744        2.20358
H         -2.65196       -0.04647        1.70353
C         -1.75167       -0.82803        3.48121
H         -2.71412       -1.00001        3.96740
C         -0.55355       -1.18581        4.09447
H         -0.55145       -1.65839        5.07988
C          0.65773       -0.95144        3.44546
H          1.57316       -1.26863        3.94568
C         -1.74887        1.98113       -0.19601
C         -1.50013        2.97493        0.76521
H         -0.72456        2.82710        1.52095
C         -2.25784        4.14665        0.76394
H         -2.06677        4.91924        1.51255
C         -3.26978        4.32297       -0.18733
H         -3.86819        5.23757       -0.18153
C         -3.52712        3.32759       -1.13453
H         -4.33041        3.45665       -1.86343
C         -2.77119        2.15310       -1.14169
H         -2.98434        1.36131       -1.86115
C          1.09436       -1.93745       -0.84073
C          2.19843       -2.84313       -1.41107
H          0.24288       -1.92228       -1.53035
H          0.72779       -2.38202        0.10355
C          1.68369       -4.25359       -1.71227
H          2.60351       -2.39260       -2.33562
H          3.04206       -2.90228       -0.70163
C          2.76293       -5.17719       -2.27679
H          1.26359       -4.68769       -0.78734
H          0.83851       -4.18790       -2.42015
H          2.36583       -6.18377       -2.48261
H          3.17392       -4.78094       -3.22069
H          3.60391       -5.28710       -1.57132
C          1.49792        2.00581       -0.67312
C          2.49343        2.29532       -1.80853
H          2.00819        2.13714        0.29774
H          0.71103        2.77299       -0.70849
C          3.14489        3.67415       -1.68763
H          3.27579        1.51882       -1.81563
H          1.97011        2.20869       -2.77696
C          4.12771        3.97282       -2.82012
H          2.35738        4.44936       -1.66329
H          3.66512        3.74161       -0.71474
H          4.58661        4.96797       -2.70797
H          4.94249        3.22970       -2.84577
H          3.62555        3.94435       -3.80160
O         -1.63114       -0.62963       -0.98321
Al        -3.02282       -1.89022       -0.93416
Cl        -4.58665       -0.71481        0.09486
C         -2.32871       -3.36301        0.18723
H         -3.09256       -4.13580        0.38575
H         -1.47797       -3.87361       -0.30155
H         -1.97286       -3.00401        1.16930
C         -3.44940       -2.19005       -2.83497
H         -2.59144       -2.62154       -3.38317
H         -4.29730       -2.88569       -2.96724
H         -3.72365       -1.25060       -3.34775
71
IN2-3'-Al	Energy: -1433402.9159206
P         -0.65078       -0.18639        0.80169
C         -0.18798        0.98177       -0.60809
C          0.86279        1.80756        0.07629
C          0.15803        0.11638       -1.83419
C         -0.47859       -1.11397       -2.13646
C         -0.02247       -1.84726       -3.25109
H         -0.43312       -2.83850       -3.44482
C          0.97114       -1.36283       -4.09318
H          1.31333       -1.96679       -4.93642
C          1.52363       -0.10447       -3.84963
H          2.28543        0.30776       -4.51536
C          1.11584        0.61627       -2.73051
H          1.56123        1.59400       -2.54303
C         -1.60515       -1.65968       -1.33358
C         -1.81852       -1.30349        0.01977
C         -2.84923       -1.87993        0.77846
H         -2.96696       -1.61092        1.82983
C         -3.71678       -2.80225        0.19868
H         -4.51468       -3.25453        0.79134
C         -3.55296       -3.13304       -1.14990
H         -4.23787       -3.83844       -1.62691
C         -2.52142       -2.56965       -1.89896
H         -2.43537       -2.83371       -2.95309
C         -1.44434        0.67509        2.17937
C         -2.75973        1.16520        2.10860
H         -3.35555        1.02314        1.20528
C         -3.31287        1.82812        3.20561
H         -4.33534        2.20892        3.14901
C         -2.56202        1.99905        4.37371
H         -2.99839        2.51804        5.23079
C         -1.25772        1.50030        4.44895
H         -0.67359        1.62587        5.36355
C         -0.69575        0.83730        3.35634
H          0.31794        0.43604        3.40930
C         -1.43338        1.87869       -0.90602
C         -1.16119        2.92912       -1.98503
H         -1.70210        2.40515        0.02108
H         -2.28883        1.25110       -1.21180
C         -2.34478        3.87707       -2.19445
H         -0.27009        3.51297       -1.68826
H         -0.91379        2.43805       -2.94083
C         -2.08450        4.92814       -3.27402
H         -3.24055        3.28572       -2.45996
H         -2.58477        4.37679       -1.23850
H         -2.94832        5.59915       -3.40490
H         -1.21164        5.55180       -3.01819
H         -1.87695        4.45501       -4.24847
C          2.23676        1.34744        0.06897
C          3.34178        2.34554        0.42029
H          2.56742        0.60138       -0.67610
H          2.04329        0.71438        0.98555
C          4.63251        1.65697        0.87216
H          3.54821        2.96591       -0.47153
H          2.97363        3.03732        1.19674
C          5.77024        2.63627        1.15812
H          4.42079        1.05400        1.77428
H          4.94557        0.92923        0.10252
H          6.68212        2.11356        1.48807
H          6.02773        3.22192        0.25915
H          5.49089        3.35385        1.94816
O          0.59521       -0.90967        1.35084
Al         1.64682       -2.47701        1.18905
Cl         2.60421       -2.20090       -0.77096
C          0.33340       -3.95279        1.14981
H          0.82741       -4.94088        1.13985
H         -0.33430       -3.93822        2.03138
H         -0.31073       -3.90854        0.25381
C          2.92439       -2.25462        2.67448
H          2.42023       -2.24074        3.65853
H          3.67291       -3.06606        2.70805
H          3.48762       -1.30788        2.58122
78
IN2-2	Energy: -2784264.7121724
P         -2.33419       -0.39093       -0.08904
C         -0.49166        1.61286       -0.36898
C         -1.00585        2.24755        0.78646
C         -1.07222        3.65497        0.83416
H         -1.48970        4.14185        1.71911
C         -0.66844        4.43341       -0.25050
H         -0.73360        5.52295       -0.19605
C         -0.20048        3.80860       -1.41088
H          0.11270        4.40529       -2.27156
C         -0.11573        2.41578       -1.45974
H          0.28599        1.94388       -2.36157
C         -1.57450        1.44700        1.90663
C         -2.29744        0.26364        1.62658
C         -2.86724       -0.48668        2.66096
H         -3.40731       -1.40353        2.41623
C         -2.72910       -0.07293        3.98946
H         -3.17150       -0.66475        4.79454
C         -2.01369        1.09159        4.27917
H         -1.88654        1.41336        5.31608
C         -1.44557        1.84381        3.24675
H         -0.87178        2.74242        3.48579
C         -3.66622        0.44605       -1.03190
C         -3.74857        1.84259       -1.17431
H         -3.02236        2.49613       -0.69346
C         -4.77175        2.40803       -1.93819
H         -4.82761        3.49503       -2.03813
C         -5.71614        1.59393       -2.57223
H         -6.51340        2.04202       -3.17108
C         -5.63577        0.20552       -2.43577
H         -6.37067       -0.43852       -2.92575
C         -4.61715       -0.36849       -1.66989
H         -4.55660       -1.45200       -1.55561
Ni        -0.21851       -0.25041       -0.59076
P          2.02959       -0.07044       -0.23249
C          2.42576       -0.71669        1.44314
C          2.74804        1.61815       -0.24064
C          3.08919       -1.00605       -1.40447
C          3.55375       -0.29474        2.16880
C          1.56380       -1.67033        2.00870
C          3.53078        2.08506       -1.30671
C          2.39277        2.50556        0.79086
C          2.59986       -1.19962       -2.70591
C          4.36158       -1.49186       -1.06681
C          3.81484       -0.82840        3.43352
H          4.22249        0.46192        1.75245
C          1.82824       -2.20254        3.27230
H          0.68339       -2.00102        1.45976
C          3.94801        3.41994       -1.34190
H          3.81446        1.40961       -2.11643
C          2.81030        3.83493        0.75192
H          1.77222        2.15818        1.61888
C          3.37994       -1.85149       -3.66415
H          1.59436       -0.85444       -2.95936
C          5.13668       -2.15113       -2.02404
H          4.74738       -1.36250       -0.05344
C          2.95413       -1.78311        3.98669
H          4.69343       -0.49352        3.99098
H          1.14367       -2.94297        3.69277
C          3.58698        4.29726       -0.31666
H          4.55778        3.77304       -2.17748
H          2.51610        4.51660        1.55340
C          4.64946       -2.32804       -3.32377
H          2.98875       -1.99934       -4.67369
H          6.12486       -2.53135       -1.75285
H          3.16000       -2.19559        4.97779
H          3.90883        5.34125       -0.34913
H          5.25750       -2.84624       -4.06973
O         -2.86562       -1.88830        0.04417
Al        -1.94821       -3.44728       -0.04278
C         -2.78120       -4.70183       -1.30058
C         -1.32832       -3.97583        1.75403
Cl        -0.06275       -2.55073       -1.12606
H         -2.13738       -5.57570       -1.50429
H         -3.73819       -5.09340       -0.91043
H         -2.99594       -4.22010       -2.27052
H         -1.14837       -3.09318        2.39287
H         -2.07809       -4.59863        2.27473
H         -0.39175       -4.56010        1.72254
91
IN2-2-PhMe	Energy: -2859739.7661342
P         -1.65599        0.70687       -0.62220
C          0.52853       -1.97202        1.66103
C          1.36271       -1.10752        1.93272
C         -1.59976       -0.16982        1.95677
C         -2.92460       -0.65090        1.84048
C         -3.79471       -0.58355        2.94909
H         -4.82427       -0.93534        2.84711
C         -3.38314       -0.01895        4.15586
H         -4.07620        0.03506        4.99925
C         -2.08767        0.49458        4.26742
H         -1.75364        0.95223        5.20282
C         -1.21617        0.41033        3.17797
H         -0.19882        0.79667        3.29804
C         -3.45434       -1.12496        0.53224
C         -3.02796       -0.50422       -0.66355
C         -3.54364       -0.90551       -1.90171
H         -3.18243       -0.42405       -2.81127
C         -4.49251       -1.92882       -1.96922
H         -4.88515       -2.24489       -2.93843
C         -4.91650       -2.55630       -0.79533
H         -5.63991       -3.37427       -0.84140
C         -4.40397       -2.15541        0.44118
H         -4.72658       -2.66804        1.35008
C         -2.27647        2.36606       -0.15780
C         -1.73317        3.46715       -0.84027
H         -1.01882        3.30366       -1.64826
C         -2.10187        4.76652       -0.48381
H         -1.66862        5.61521       -1.01894
C         -3.01694        4.97823        0.55148
H         -3.30567        5.99525        0.82962
C         -3.56425        3.88362        1.22918
H         -4.28369        4.04086        2.03675
C         -3.19554        2.58184        0.88208
H         -3.62544        1.74120        1.42620
C         -0.34169       -3.14051        1.48184
C         -0.66871       -3.44557        0.01198
H         -1.27538       -2.96027        2.04100
H          0.15374       -4.00773        1.95478
C         -1.62168       -4.62610       -0.16259
H         -1.11245       -2.54914       -0.44708
H          0.26699       -3.62827       -0.54110
C         -1.97197       -4.88118       -1.62879
H         -1.17420       -5.53301        0.28528
H         -2.54595       -4.42538        0.40823
H         -2.66834       -5.72841       -1.73631
H         -2.44104       -3.99168       -2.07670
H         -1.06967       -5.10337       -2.22148
C          2.51614       -0.35424        2.44598
C          3.76343       -1.23626        2.61747
H          2.23527        0.10621        3.41081
H          2.74398        0.48349        1.76888
C          4.98680       -0.44179        3.07578
H          3.54218       -2.04221        3.33913
H          3.98070       -1.72699        1.65618
C          6.24201       -1.30643        3.19064
H          5.16815        0.37689        2.35685
H          4.77227        0.04382        4.04544
H          7.11354       -0.71697        3.51732
H          6.09939       -2.12432        3.91673
H          6.48887       -1.76553        2.21913
Ni        -0.15141       -0.17836        0.67315
P          1.45204        0.36161       -0.90987
C          1.84259        2.14959       -0.70519
C          3.06118       -0.51487       -0.88708
C          1.38927        2.84713        0.42785
C          2.51989        2.86507       -1.71128
C          4.28336        0.10630       -0.57792
C          3.05350       -1.89435       -1.17211
C          1.60021        4.22362        0.55299
H          0.84921        2.31243        1.21342
C          2.73979        4.23788       -1.58164
H          2.86783        2.34246       -2.60553
C          5.46914       -0.63446       -0.55238
H          4.31235        1.17463       -0.35318
C          4.23921       -2.63046       -1.13998
H          2.11461       -2.38548       -1.43882
C          2.27648        4.92136       -0.45048
H          1.22509        4.75020        1.43386
H          3.26530        4.77960       -2.37237
C          5.45222       -2.00467       -0.82846
H          6.41093       -0.13636       -0.30769
H          4.21590       -3.69982       -1.36519
H          2.44037        5.99790       -0.35574
H          6.37964       -2.58228       -0.80416
O         -1.24213        0.89733       -2.15874
Al         0.20433        0.18560       -2.97029
C          0.80429        1.19228       -4.53386
Cl        -0.12539       -1.94864       -3.23010
H          0.87193        2.27243       -4.31911
H          1.79828        0.85445       -4.87504
H          0.10984        1.06509       -5.38240
68
IN2-2Ni	Energy: -2293182.5551342
P          1.39280        0.63559        0.76244
C          1.86642       -1.55696       -0.92725
C          3.18307       -1.74647       -0.44627
C          4.09800       -2.45218       -1.25358
H          5.13204       -2.57598       -0.92558
C          3.72520       -2.97643       -2.49307
H          4.46080       -3.51483       -3.09631
C          2.42362       -2.79427       -2.96790
H          2.12556       -3.19529       -3.94063
C          1.51454       -2.06741       -2.19154
H          0.50403       -1.90822       -2.59515
C          3.60015       -1.19319        0.87388
C          2.88967       -0.13610        1.49002
C          3.27515        0.35313        2.74597
H          2.68122        1.15301        3.19446
C          4.38280       -0.17917        3.40710
H          4.68015        0.20985        4.38427
C          5.09620       -1.22317        2.81154
H          5.95464       -1.66540        3.32416
C          4.70533       -1.72270        1.56867
H          5.25569       -2.56536        1.14686
C          1.97310        1.89873       -0.45288
C          2.73575        1.60909       -1.59567
H          3.03625        0.58274       -1.81161
C          3.10471        2.63560       -2.46846
H          3.70067        2.40351       -3.35512
C          2.70952        3.95455       -2.21394
H          2.99635        4.75426       -2.90220
C          1.94646        4.24455       -1.07884
H          1.63260        5.27213       -0.87595
C          1.57741        3.22131       -0.20077
H          0.97117        3.42505        0.68434
Ni         0.29417       -0.84087       -0.26402
O          0.59662        1.35369        1.85161
P         -1.82693       -0.22391        0.11768
C         -2.20213        1.53424       -0.23258
C         -2.59681       -0.57967        1.74570
C         -2.85189       -1.16138       -1.09161
C         -3.19643        2.25150        0.44916
C         -1.45196        2.16974       -1.23409
C         -3.80654       -1.28197        1.87099
C         -1.92498       -0.12914        2.89778
C         -2.44008       -2.46930       -1.40329
C         -3.99625       -0.63754       -1.71236
C         -3.44146        3.58824        0.12178
H         -3.77144        1.76968        1.24316
C         -1.70137        3.50355       -1.56102
H         -0.65098        1.62597       -1.74151
C         -4.34441       -1.52890        3.13792
H         -4.33250       -1.63984        0.98349
C         -2.47490       -0.37781        4.15770
H         -0.98143        0.41817        2.79307
C         -3.16629       -3.24651       -2.30835
H         -1.53916       -2.88108       -0.93526
C         -4.72001       -1.41511       -2.62142
H         -4.31947        0.38144       -1.48737
C         -2.69730        4.21448       -0.88370
H         -4.21326        4.14468        0.65974
H         -1.09830        3.99175       -2.32989
C         -3.68087       -1.07659        4.28215
H         -5.28576       -2.07719        3.22854
H         -1.95154       -0.02451        5.04996
C         -4.30903       -2.71879       -2.91880
H         -2.83569       -4.26169       -2.54150
H         -5.60929       -0.99909       -3.10188
H         -2.88704        5.26192       -1.13213
H         -4.10290       -1.27130        5.27171
H         -4.87666       -3.32240       -3.63154
73
IN2-2-MeCl	Energy: -2470380.1902215
P         -1.58780       -0.83805       -0.54749
C         -1.52672        1.89811        0.18522
C         -2.52516        1.55228        1.13611
C         -3.59659        2.43173        1.39482
H         -4.37166        2.13831        2.10816
C         -3.71055        3.64915        0.72510
H         -4.55546        4.31173        0.93033
C         -2.73485        4.00465       -0.21093
H         -2.80223        4.95930       -0.74128
C         -1.66467        3.14165       -0.46156
H         -0.89851        3.45268       -1.17559
C         -2.50993        0.24067        1.85339
C         -2.20044       -0.96448        1.17558
C         -2.22893       -2.19300        1.84501
H         -1.98430       -3.10572        1.29732
C         -2.55504       -2.25221        3.20318
H         -2.57005       -3.21392        3.72209
C         -2.84887       -1.07130        3.88943
H         -3.08944       -1.10143        4.95547
C         -2.82913        0.15578        3.21940
H         -3.04442        1.07503        3.76878
C         -3.07783       -0.76704       -1.61003
C         -3.52369        0.45687       -2.13248
H         -2.98364        1.37705       -1.90599
C         -4.67047        0.49749       -2.93129
H         -5.01472        1.45525       -3.32952
C         -5.37129       -0.67695       -3.21929
H         -6.26692       -0.64140       -3.84514
C         -4.92324       -1.90007       -2.70674
H         -5.46713       -2.82120       -2.93239
C         -3.78174       -1.94737       -1.90440
H         -3.42710       -2.90126       -1.50808
Ni        -0.06261        0.72610       -0.30068
P          1.64150       -0.72406       -0.48971
C          2.14076       -1.28662        1.20291
C          1.18934        2.09267        0.17847
C          3.20547       -0.34607       -1.35778
C          3.36362       -1.93921        1.44621
C          1.23895       -1.10597        2.26736
C          1.75326        2.87502       -0.84852
C          1.64213        2.33514        1.48879
C          3.50861       -0.90422       -2.61067
C          4.08586        0.59757       -0.79628
C          3.67425       -2.39767        2.72831
H          4.07975       -2.07682        0.63211
C          1.54755       -1.58197        3.54457
H          0.29426       -0.58583        2.10032
C          2.72807        3.84503       -0.58752
H          1.44147        2.71270       -1.88648
C          2.62681        3.29365        1.75894
H          1.22244        1.76146        2.31969
C          4.67282       -0.53484       -3.29041
H          2.83363       -1.63514       -3.06710
C          5.25131        0.95758       -1.47492
H          3.85153        1.06210        0.16372
C          2.76572       -2.22530        3.77960
H          4.63143       -2.89446        2.90736
H          0.83055       -1.43614        4.35604
C          3.17713        4.05425        0.72048
H          3.14796        4.43072       -1.41130
H          2.96184        3.45267        2.78884
C          5.54794        0.39510       -2.72113
H          4.89710       -0.97808       -4.26397
H          5.92226        1.69655       -1.03034
H          3.01129       -2.58873        4.78069
H          3.94325        4.80587        0.93030
H          6.45951        0.68395       -3.25053
O         -1.05177       -2.38218       -0.85096
Al         0.63006       -2.75050       -1.10971
C          1.19343       -4.52064       -1.67686
H          1.19061       -4.58476       -2.77945
H          2.21496       -4.75391       -1.33574
H          0.50929       -5.29854       -1.29987
64
IN2-2-L	Energy: -2329865.5504978
P          0.70528        0.48795        0.57549
C          0.38518       -1.47839       -1.11797
C          0.79544       -2.41613       -0.13899
C          1.54500       -3.54604       -0.52885
H          1.87724       -4.25650        0.23213
C          1.91835       -3.74339       -1.85616
H          2.50740       -4.62063       -2.13476
C          1.56387       -2.79189       -2.81875
H          1.87100       -2.91910       -3.86049
C          0.81921       -1.67211       -2.44293
H          0.55294       -0.94072       -3.21388
C          0.53194       -2.17534        1.30484
C          0.53971       -0.84874        1.79111
C          0.30200       -0.56871        3.14033
H          0.29459        0.47143        3.47341
C          0.05719       -1.61526        4.03493
H         -0.13439       -1.40115        5.08909
C          0.04680       -2.93380        3.56913
H         -0.16009       -3.75517        4.26003
C          0.28451       -3.21096        2.21914
H          0.24785       -4.24384        1.86559
C          2.46053        0.59700        0.09094
C          2.76413        1.04560       -1.20298
H          1.95058        1.26220       -1.89996
C          4.09476        1.21389       -1.58954
H          4.32867        1.56569       -2.59735
C          5.12551        0.92810       -0.68739
H          6.16769        1.05563       -0.99140
C          4.82501        0.47782        0.60259
H          5.63094        0.25298        1.30585
C          3.49389        0.31426        0.99523
H          3.25840       -0.03897        2.00245
O          0.36663        1.82641        1.36913
Al        -0.16876        3.39825        0.61666
C          1.35623        4.49843        0.05222
C         -1.71758        4.13350        1.57780
Cl        -0.98693        2.41215       -1.37229
H          1.04858        5.33088       -0.60515
H          1.87264        4.94799        0.91971
H          2.10529        3.90256       -0.49717
H         -2.41465        3.35300        1.92721
H         -1.39726        4.70172        2.46997
H         -2.29676        4.83216        0.94825
Ni        -0.70278        0.08639       -0.96217
C         -2.38191       -1.33774       -1.92476
C         -2.81396       -2.42132       -0.96874
C         -2.83088       -0.06019       -2.06631
H         -1.72379       -1.70876       -2.71497
C         -3.57286       -2.00773        0.30851
H         -1.90855       -2.98323       -0.68528
H         -3.43416       -3.13522       -1.54426
C         -3.98025        0.59911       -1.31883
H         -2.47074        0.48348       -2.94640
C         -2.81474       -1.01404        1.14812
H         -3.74640       -2.92175        0.89929
H         -4.56897       -1.62213        0.04955
C         -3.73024        1.14481        0.11014
H         -4.81541       -0.11717       -1.30017
H         -4.32893        1.44515       -1.93004
C         -2.87196        0.32314        1.04034
H         -2.12083       -1.43487        1.88087
H         -3.27024        2.13677        0.02405
H         -4.71528        1.31672        0.58310
H         -2.23941        0.90429        1.71934
88
IN2-2-LE	Energy: -2640722.9086064
P         -1.64929        0.65790       -0.27816
C         -1.43666       -2.15067        0.20510
C         -2.73087       -2.26695       -0.35708
C         -3.66973       -3.16082        0.20050
H         -4.67658       -3.21281       -0.22202
C         -3.35764       -3.93817        1.31455
H         -4.10414       -4.61453        1.73906
C         -2.08375       -3.83252        1.88096
H         -1.81493       -4.43573        2.75326
C         -1.14568       -2.96185        1.32116
H         -0.15120       -2.91636        1.76886
C         -3.18775       -1.39043       -1.47303
C         -2.87178       -0.01220       -1.48967
C         -3.41175        0.82273       -2.47753
H         -3.19737        1.89352       -2.45307
C         -4.23472        0.30495       -3.48155
H         -4.64603        0.96695       -4.24778
C         -4.51889       -1.06240       -3.49738
H         -5.14321       -1.48557       -4.28871
C         -4.00591       -1.89399       -2.49942
H         -4.22922       -2.96304       -2.51912
C         -2.59498        1.13468        1.22648
C         -2.89580        2.48681        1.45865
H         -2.60329        3.23178        0.71707
C         -3.54914        2.87187        2.63287
H         -3.77886        3.92725        2.80369
C         -3.90815        1.91336        3.58583
H         -4.41781        2.21611        4.50432
C         -3.61216        0.56535        3.35798
H         -3.89179       -0.19143        4.09546
C         -2.95656        0.17303        2.18769
H         -2.72670       -0.88098        2.02832
Ni        -0.06514       -0.86377       -0.21665
O         -1.31679        2.11504       -0.92029
Al        -0.27343        2.66999       -2.21390
C         -0.70782        4.46102       -2.86151
C          0.72076        1.29650       -3.18724
H         -1.50320        4.40559       -3.62709
H         -1.07854        5.10506       -2.04752
H          0.15331        4.96555       -3.33158
H          1.69478        1.63897       -3.57491
H          0.89519        0.39943       -2.57141
H          0.12184        0.97100       -4.05757
P          1.71264        0.36226        0.37385
C          3.39087        0.31148       -0.38145
C          3.63661       -0.48823       -1.50760
C          4.43630        1.09829        0.14124
C          4.90696       -0.50660       -2.09365
H          2.84204       -1.10332       -1.92680
C          5.70281        1.07459       -0.44387
H          4.25523        1.73974        1.00739
C          5.94065        0.26850       -1.56406
H          5.08175       -1.13828       -2.96772
H          6.50577        1.68782       -0.02675
H          6.93256        0.24931       -2.02316
C          0.99492       -2.34764       -0.80550
C          0.86405       -2.66114       -2.17451
C          1.94873       -3.07197       -0.06956
C          1.68495       -3.61394       -2.78961
H          0.10955       -2.14684       -2.77859
C          2.76945       -4.03121       -0.67503
H          2.07949       -2.87093        0.99816
C          2.64988       -4.29982       -2.04239
H          1.56522       -3.82810       -3.85632
H          3.51324       -4.56606       -0.07606
H          3.29244       -5.04532       -2.51890
C          1.92486       -0.25334        2.10555
C          3.15461       -0.67805        2.63242
C          0.76369       -0.40484        2.88904
C          3.22355       -1.21707        3.92150
H          4.06384       -0.60977        2.03439
C          0.83770       -0.93364        4.17809
H         -0.21326       -0.14058        2.48072
C          2.06972       -1.34081        4.69990
H          4.18797       -1.54938        4.31414
H         -0.07745       -1.04344        4.76501
H          2.12804       -1.76551        5.70525
C          1.45824        2.19098        0.55602
C          1.90126        3.06334       -0.46401
C          0.67523        2.72001        1.59121
C          1.56778        4.42474       -0.43288
H          2.55682        2.69039       -1.25412
C          0.34000        4.07723        1.61393
H          0.30382        2.07523        2.38758
C          0.77817        4.93507        0.60360
H          1.93068        5.08681       -1.22239
H         -0.28092        4.45880        2.42792
H          0.51126        5.99409        0.62015
70
IN2-2-C2H6	Energy: -2734169.4976224
P          2.21974        0.88866       -0.01357
C          0.84370       -1.42424       -0.75763
C          1.57047       -2.13509        0.23293
C          1.97098       -3.46535       -0.00294
H          2.54992       -3.99819        0.75609
C          1.68718       -4.09848       -1.21472
H          2.01647       -5.12690       -1.38454
C          0.99623       -3.40030       -2.20953
H          0.76728       -3.88218       -3.16429
C          0.58334       -2.08586       -1.97176
H          0.01299       -1.56861       -2.75051
C          1.97373       -1.46783        1.50673
C          2.36157       -0.10566        1.51971
C          2.72915        0.52902        2.71202
H          2.99845        1.58766        2.68836
C          2.73120       -0.18198        3.91595
H          3.01740        0.31590        4.84581
C          2.35470       -1.52782        3.91920
H          2.33499       -2.08905        4.85708
C          1.98168       -2.15899        2.72943
H          1.65682       -3.20154        2.75299
C          3.76933        0.70173       -0.95790
C          4.07613       -0.49416       -1.63103
H          3.38496       -1.33771       -1.60374
C          5.27219       -0.59968       -2.34391
H          5.50720       -1.53099       -2.86541
C          6.16248        0.47888       -2.39583
H          7.09619        0.39097       -2.95749
C          5.85374        1.67032       -1.73286
H          6.54477        2.51633       -1.77377
C          4.65926        1.78613       -1.01598
H          4.40638        2.71362       -0.49797
Ni         0.23680        0.44254       -0.62485
P         -1.89272        0.00308       -0.21784
C         -2.08323       -0.33780        1.58680
C         -2.63594       -1.49413       -0.99712
C         -3.12454        1.31711       -0.61373
C         -3.15983       -1.08350        2.09879
C         -1.10416        0.13666        2.47451
C         -3.56898       -1.40465       -2.04215
C         -2.18105       -2.76287       -0.59415
C         -2.82470        2.17568       -1.68317
C         -4.33781        1.47915        0.07268
C         -3.26000       -1.32897        3.47065
H         -3.91353       -1.49234        1.42220
C         -1.20132       -0.11469        3.84473
H         -0.24381        0.68370        2.08781
C         -4.04221       -2.56287       -2.66816
H         -3.93471       -0.42926       -2.36963
C         -2.66165       -3.91595       -1.21500
H         -1.43994       -2.84817        0.20270
C         -3.72417        3.17144       -2.07104
H         -1.86527        2.06786       -2.19697
C         -5.23190        2.48416       -0.30702
H         -4.58601        0.82996        0.91415
C         -2.28210       -0.84474        4.34635
H         -4.10208       -1.90977        3.85586
H         -0.41644        0.24815        4.51193
C         -3.59212       -3.81982       -2.25561
H         -4.77011       -2.47900       -3.47931
H         -2.29559       -4.89348       -0.89177
C         -4.92926        3.32907       -1.37995
H         -3.47517        3.83460       -2.90308
H         -6.16868        2.61024        0.24187
H         -2.35832       -1.04667        5.41790
H         -3.96422       -4.72379       -2.74467
H         -5.62919        4.11635       -1.67132
O          2.19732        2.45421        0.47838
Al         0.49173        2.74592       -0.10197
Cl        -0.14294        4.75771        0.17349
71
IN2-2-Al	Energy: -1433433.8524700
P         -0.30957       -0.72010       -0.59153
C          0.28090        0.72381        0.25550
C          1.15984        0.44864        1.25947
C          3.37858        1.34160        2.04110
C          2.58655        0.76850        1.03413
C          3.18404        0.20964       -0.14427
C          4.59809        0.13998       -0.12131
H          5.12260       -0.39389       -0.91228
C          5.37634        0.70248        0.89038
H          6.46459        0.62053        0.83554
C          4.76835        1.35171        1.96514
H          5.36585        1.81766        2.75210
C         -0.49636       -2.26434        0.34090
C         -1.72874       -2.56065        0.94803
H         -2.55315       -1.84582        0.90629
C         -1.88967       -3.77030        1.62687
H         -2.84740       -3.99576        2.10158
C         -0.83591       -4.68736        1.69705
H         -0.96932       -5.63309        2.22847
C          0.38645       -4.39946        1.08088
H          1.20820       -5.11817        1.12554
C          0.55699       -3.19280        0.39929
H          1.51086       -2.97256       -0.08503
C          0.39330        1.92966       -0.65871
C         -0.53835        3.04737       -0.15169
H          0.10830        1.67714       -1.69291
H          1.42910        2.30445       -0.69290
C         -0.54716        4.26954       -1.07223
H         -1.55939        2.64935       -0.03808
H         -0.21684        3.34489        0.86233
C         -1.51224        5.35575       -0.59696
H          0.47672        4.67975       -1.15019
H         -0.82469        3.95162       -2.09302
H         -1.50193        6.22989       -1.26759
H         -2.54491        4.97200       -0.55867
H         -1.25175        5.70614        0.41607
C          0.85497       -0.39897        2.48662
C         -0.53380       -0.14741        3.09173
H          1.62781       -0.16400        3.23744
H          1.00024       -1.47028        2.27466
C         -0.68386        1.24586        3.70937
H         -1.31030       -0.27321        2.32427
H         -0.72919       -0.91718        3.85882
C         -2.09258        1.50782        4.24205
H          0.06036        1.36994        4.51864
H         -0.43703        2.00392        2.94544
H         -2.17455        2.51002        4.69257
H         -2.83252        1.43807        3.42913
H         -2.37053        0.77027        5.01433
O         -1.52483       -0.54085       -1.52983
Al        -3.28097        0.10311       -1.49472
Cl        -3.42382        0.66480        0.66310
C         -4.42985       -1.45403       -1.86826
H         -4.29742       -1.82602       -2.90093
H         -4.21343       -2.29899       -1.19029
H         -5.50115       -1.21176       -1.75005
C         -3.32244        1.70969       -2.63471
H         -2.59424        2.47076       -2.30614
H         -3.09352        1.47291       -3.68987
H         -4.31623        2.19189       -2.62266
C          2.50354       -0.31465       -1.41745
C          1.19463       -0.87301       -1.65497
C          3.32197       -0.24329       -2.57159
C          0.87421       -1.43720       -2.90212
C          2.98088       -0.78352       -3.81090
H          4.27247        0.28303       -2.51022
C          1.76075       -1.43083       -3.97625
H         -0.12964       -1.84346       -3.04229
H          3.67664       -0.68165       -4.64744
H          1.47466       -1.87128       -4.93377
H          2.87414        1.77393        2.90877
71
IN2-2'-Al	Energy: -1433424.0157132
P          1.48514       -0.68786        0.58804
C         -1.39484        1.46006        1.02406
C         -2.55845        0.84770        0.67520
C         -3.57904       -1.49714        1.20764
C         -2.62105       -0.48300        1.30118
C         -1.45454       -0.68481        2.06474
C         -1.22273       -1.88123        2.72972
H         -0.31163       -2.02480        3.31590
C         -2.17590       -2.90542        2.61805
H         -2.00721       -3.86100        3.12035
C         -3.34310       -2.70994        1.86861
H         -4.07733       -3.51626        1.79478
C          0.56424       -1.83473       -0.40921
C         -0.62054       -1.47198       -1.06951
H         -1.02174       -0.46597       -0.96362
C         -1.26256       -2.40325       -1.88322
H         -2.18301       -2.12043       -2.39835
C         -0.72088       -3.68192       -2.05505
H         -1.22619       -4.40538       -2.69959
C          0.47626       -4.03096       -1.42007
H          0.90854       -5.02324       -1.56763
C          1.12949       -3.10997       -0.60188
H          2.07617       -3.36757       -0.12348
C         -0.87900        2.79791        0.58704
C         -0.23884        2.77190       -0.81345
H         -0.13458        3.15252        1.31797
H         -1.69729        3.53931        0.59649
C          0.40271        4.10303       -1.20896
H          0.52324        1.97887       -0.85809
H         -1.00824        2.49590       -1.55670
C          1.00999        4.07514       -2.61231
H         -0.35021        4.91015       -1.13603
H          1.18625        4.35263       -0.47051
H          1.47777        5.03900       -2.86968
H          1.77661        3.28833       -2.69123
H          0.23929        3.86395       -3.37330
C         -3.61625        1.36758       -0.25432
C         -3.59220        0.69828       -1.64100
H         -3.50857        2.45717       -0.37781
H         -4.60933        1.20100        0.20120
C         -4.70447        1.18307       -2.57241
H         -2.61260        0.88516       -2.11462
H         -3.66688       -0.39644       -1.51956
C         -4.66614        0.51134       -3.94541
H         -5.68419        1.00141       -2.09407
H         -4.62581        2.27898       -2.69040
H         -5.47383        0.87539       -4.59988
H         -3.70820        0.70494       -4.45653
H         -4.77672       -0.58285       -3.85621
O          3.00819       -0.94980        0.58488
Al         4.18494       -0.43601       -0.81406
Cl         2.58887        0.55907       -2.03507
C          4.78938       -2.10493       -1.66023
H          5.34605       -2.74409       -0.95058
H          3.93644       -2.69552       -2.03891
H          5.45931       -1.92074       -2.51862
C          5.40940        0.87988       -0.01661
H          4.86067        1.73595        0.41550
H          6.01674        0.43504        0.79255
H          6.11554        1.29523       -0.75733
C         -0.61630        0.58557        2.03244
C          0.87023        0.38704        1.71337
C         -0.80386        1.31498        3.36195
C          1.87054        1.18108        2.40473
C          0.18890        1.96216        4.00102
H         -1.83211        1.33460        3.72946
C          1.54565        1.93791        3.48589
H          2.90603        1.12196        2.06484
H         -0.02093        2.51010        4.92312
H          2.32316        2.50982        3.99723
H         -4.48952       -1.35510        0.62064
66
IN2-2-3-PhCl	Energy: -2350099.6370819
P         -1.21836       -1.49044        0.94022
C         -1.89228       -0.59347       -1.66518
C         -3.25944       -0.75658       -1.35020
C         -4.15176       -1.08031       -2.39585
H         -5.20602       -1.25624       -2.17147
C         -3.71036       -1.22317       -3.70981
H         -4.42436       -1.47831       -4.49682
C         -2.35565       -1.05210       -4.01816
H         -2.00359       -1.15667       -5.04784
C         -1.45829       -0.74344       -2.99376
H         -0.40011       -0.59879       -3.25488
C         -3.75181       -0.61335        0.04072
C         -2.91052       -0.86882        1.15723
C         -3.39116       -0.68440        2.46924
H         -2.71716       -0.87432        3.30675
C         -4.69552       -0.25527        2.69259
H         -5.05777       -0.10751        3.71283
C         -5.53371       -0.00189        1.59884
H         -6.55462        0.35289        1.76193
C         -5.06640       -0.17692        0.29817
H         -5.72228        0.07065       -0.53828
Ni        -0.32987       -0.35613       -0.65084
O         -0.53802       -1.12185        2.32636
Al         1.21168       -0.65805        2.73066
C          2.24993       -2.25272        3.23459
C          1.16372        0.98450        3.82114
H          1.92666       -2.66689        4.20663
H          2.15202       -3.05799        2.48568
H          3.32780       -2.02669        3.32131
H          2.16092        1.44413        3.93838
H          0.49101        1.74944        3.39734
H          0.79524        0.75803        4.83826
P          1.75110       -0.20381        0.34918
C          2.80874       -1.56567       -0.28873
C          2.20146       -2.73928       -0.77114
C          4.21314       -1.50886       -0.22958
C          2.97560       -3.82860       -1.18074
H          1.11040       -2.80782       -0.81871
C          4.98503       -2.59456       -0.64838
H          4.70466       -0.60862        0.14711
C          4.37026       -3.75873       -1.12323
H          2.48473       -4.73277       -1.54997
H          6.07536       -2.53393       -0.59624
H          4.97730       -4.60817       -1.44628
C          2.57180        1.35597       -0.14567
C          2.42312        2.49557        0.66201
C          3.22922        1.48075       -1.38340
C          2.91516        3.73260        0.23843
H          1.90403        2.42128        1.61781
C          3.73236        2.71601       -1.79662
H          3.34631        0.60662       -2.02883
C          3.57323        3.84762       -0.98888
H          2.77894        4.61111        0.87387
H          4.24433        2.79699       -2.75930
H          3.95990        4.81568       -1.31755
C         -0.69087        1.47729       -0.43818
C         -1.11961        2.02567        0.77220
C         -0.36030        2.30903       -1.51373
C         -1.19802        3.41823        0.91079
H         -1.37526        1.38736        1.61988
C         -0.43662        3.69814       -1.36522
H         -0.02961        1.88888       -2.46669
C         -0.85561        4.25651       -0.15329
H         -1.52456        3.84248        1.86441
H         -0.16209        4.34352       -2.20394
H         -0.91357        5.34188       -0.03948
77
IN2-2-3-D2	Energy: -2495288.8989753
P         -1.32872       -0.27921       -1.59444
C         -1.32519        0.50940        1.36721
C         -2.46687       -0.31310        1.47959
C         -2.73211       -0.85716        2.75945
H         -3.55549       -1.56461        2.87179
C         -1.96995       -0.53285        3.87869
H         -2.21120       -0.97766        4.84663
C         -0.91304        0.37366        3.75973
H         -0.32704        0.67031        4.63272
C         -0.59484        0.89119        2.50189
H          0.24602        1.58329        2.42305
C         -3.41435       -0.58409        0.36461
C         -3.03348       -0.55084       -1.00115
C         -3.98749       -0.74437       -2.01389
H         -3.68093       -0.70075       -3.06349
C         -5.32432       -0.99867       -1.70226
H         -6.05527       -1.15497       -2.49853
C         -5.71218       -1.03270       -0.36176
H         -6.75743       -1.20794       -0.09662
C         -4.77358       -0.81900        0.64924
H         -5.11873       -0.80141        1.68393
Ni        -0.42800        1.10172       -0.16833
O         -0.61429       -1.69378       -1.33969
Al        -0.57446       -3.34746       -0.68238
C          0.69768       -4.44811       -1.65521
C         -2.04351       -3.85425        0.49091
H          0.28755       -4.69698       -2.65076
H          1.65103       -3.92152       -1.82246
H          0.91819       -5.39978       -1.14596
H         -1.94844       -4.89484        0.84294
H         -2.10917       -3.19888        1.37368
H         -3.00854       -3.76666       -0.03856
P          1.74596        0.18742       -0.04031
C          2.66540        1.22780        1.15673
C          2.40200        2.61061        1.15316
C          3.59522        0.70648        2.06945
C          3.06777        3.45984        2.03842
H          1.66654        3.03127        0.46064
C          4.25552        1.55997        2.95876
H          3.80627       -0.36418        2.09291
C          3.99588        2.93369        2.94407
H          2.85672        4.53156        2.02602
H          4.97722        1.14705        3.66746
H          4.51386        3.59577        3.64184
C         -1.67777        2.44456       -0.42144
C         -0.86568        3.34290       -1.12859
C         -2.97920        2.78592       -0.05543
C         -1.36163        4.60898       -1.47146
H          0.15023        3.07326       -1.46201
C         -3.46828        4.04941       -0.40356
H         -3.60940        2.08543        0.49267
C         -2.66422        4.95766       -1.10484
H         -0.73497        5.30847       -2.02989
H         -4.48570        4.32976       -0.11932
H         -3.05775        5.94155       -1.37058
C          2.69229        0.28040       -1.60806
C          3.82151        1.10293       -1.75090
C          2.24638       -0.48664       -2.70199
C          4.49625        1.15639       -2.97507
H          4.18270        1.69866       -0.91052
C          2.93088       -0.43286       -3.91670
H          1.37439       -1.13582       -2.59901
C          4.05428        0.39069       -4.05702
H          5.37500        1.79726       -3.07873
H          2.58379       -1.03557       -4.75927
H          4.58534        0.43365       -5.01085
C          1.96413       -1.53807        0.54428
C          0.99613       -2.12013        1.38843
C          3.09774       -2.28269        0.18386
C          1.17428       -3.42635        1.86487
H          0.12397       -1.54605        1.70352
C          3.27238       -3.58283        0.67047
H          3.84692       -1.85135       -0.48351
C          2.31402       -4.15785        1.50841
H          0.42011       -3.86513        2.52182
H          4.15979       -4.15128        0.38299
H          2.44983       -5.17544        1.88113
77
IN2-2-3-D1	Energy: -2495383.7879263
P         -1.38790       -0.13962       -1.77097
C         -1.21782        0.25088        1.56181
C         -2.23622       -0.74047        1.52662
C         -2.38158       -1.59683        2.64526
H         -3.09957       -2.41926        2.60166
C         -1.62556       -1.43195        3.80533
H         -1.75952       -2.11850        4.64551
C         -0.71483       -0.37398        3.88656
H         -0.13830       -0.20502        4.80081
C         -0.51973        0.44235        2.76983
H          0.23055        1.23490        2.83239
C         -3.23397       -0.86965        0.41276
C         -2.99256       -0.61713       -0.96839
C         -4.05257       -0.70981       -1.88758
H         -3.84743       -0.50489       -2.94287
C         -5.34726       -1.05419       -1.49737
H         -6.14941       -1.11892       -2.23686
C         -5.59563       -1.29954       -0.14733
H         -6.60304       -1.55087        0.19505
C         -4.55761       -1.20011        0.77922
H         -4.79258       -1.34341        1.83517
Ni        -0.55518        1.03331       -0.09184
O         -0.48479       -1.51219       -1.56075
Al        -0.28353       -3.17988       -1.11558
C          1.17215       -4.05647       -2.08325
C         -1.66750       -4.07397       -0.06591
H          0.83429       -4.32514       -3.10117
H          2.04314       -3.39112       -2.19823
H          1.51427       -4.98460       -1.59709
H         -1.49550       -5.16007        0.02109
H         -1.72240       -3.65264        0.95046
H         -2.66158       -3.91696       -0.51941
P          1.65314        0.30851       -0.01268
C          2.46852        1.37316        1.24533
C          2.04434        2.71324        1.30974
C          3.44130        0.91762        2.14683
C          2.59456        3.58503        2.25071
H          1.26654        3.07497        0.62927
C          3.98537        1.79148        3.09367
H          3.77152       -0.12264        2.11765
C          3.56610        3.12411        3.14629
H          2.25435        4.62254        2.29230
H          4.73898        1.42636        3.79608
H          3.99098        3.80305        3.88990
C         -1.87410        2.33673       -0.43768
C         -1.34349        3.35830       -1.24852
C         -3.11900        2.54174        0.17438
C         -2.02734        4.57057       -1.41676
H         -0.39498        3.20977       -1.77883
C         -3.80898        3.74424       -0.00560
H         -3.55114        1.75843        0.79891
C         -3.26387        4.76445       -0.79581
H         -1.59848        5.35459       -2.04799
H         -4.77851        3.88927        0.48012
H         -3.80698        5.70341       -0.93326
C          2.64948        0.59028       -1.53799
C          3.76627        1.44099       -1.56881
C          2.25016       -0.06506       -2.71861
C          4.47445        1.63110       -2.76043
H          4.08924        1.95741       -0.66283
C          2.96687        0.12258       -3.90149
H          1.38094       -0.72556       -2.70492
C          4.07887        0.97228       -3.92725
H          5.34129        2.29690       -2.77254
H          2.64934       -0.39434       -4.81055
H          4.63405        1.12192       -4.85678
C          2.09891       -1.41409        0.46422
C          1.19053       -2.17848        1.22319
C          3.31977       -1.99025        0.07808
C          1.50930       -3.49247        1.58896
H          0.24658       -1.74229        1.54889
C          3.63370       -3.30070        0.45122
H          4.02591       -1.41796       -0.52738
C          2.73035       -4.05562        1.20426
H          0.79095       -4.07092        2.17401
H          4.58526       -3.73755        0.13834
H          2.97358       -5.08317        1.48501
66
IN2-2-2-PhCl	Energy: -2350113.1583736
P          1.50467       -0.39626        1.37948
C          2.05432        2.01280        0.04564
C          3.44662        1.76757       -0.02931
C          4.31769        2.86579       -0.19780
H          5.39779        2.70702       -0.22113
C          3.83875        4.17182       -0.29524
H          4.54172        4.99929       -0.42281
C          2.46644        4.42159       -0.19422
H          2.08222        5.44436       -0.24653
C          1.59596        3.34664        0.00364
H          0.52606        3.56872        0.12331
C          3.98388        0.38993        0.10876
C          3.21462       -0.63927        0.71327
C          3.78756       -1.91803        0.87874
H          3.21606       -2.69347        1.39743
C          5.06534       -2.21577        0.40972
H          5.48026       -3.21838        0.54275
C          5.80634       -1.21738       -0.23184
H          6.80137       -1.43512       -0.62841
C          5.27137        0.06176       -0.36646
H          5.85900        0.82021       -0.88647
Ni         0.51241        0.98595        0.09787
O          0.84042       -1.86513        0.91124
Al         0.97437       -2.71526       -0.61884
C          0.39524       -4.57859       -0.53543
C          1.85468       -1.79791       -2.10532
H          1.08821       -5.16981        0.08969
H         -0.60174       -4.65532       -0.07000
H          0.34332       -5.05982       -1.52565
H          1.46697       -2.08790       -3.09602
H          1.74844       -0.70541       -1.98586
H          2.93837       -2.00773       -2.08996
P         -1.60008        0.27239        0.06020
C         -2.69109        1.43145       -0.86816
C         -2.11646        2.57232       -1.44827
C         -4.06335        1.18665       -1.05050
C         -2.90077        3.46596       -2.18523
H         -1.04364        2.75468       -1.34026
C         -4.84615        2.07951       -1.78367
H         -4.51830        0.29199       -0.61792
C         -4.26629        3.22204       -2.35002
H         -2.44012        4.34973       -2.63334
H         -5.91269        1.88257       -1.91914
H         -4.88114        3.91819       -2.92617
C         -2.34970        0.12435        1.73289
C         -3.30631        1.03137        2.21516
C         -1.85888       -0.87910        2.59112
C         -3.77980        0.92578        3.52729
H         -3.68596        1.82743        1.57215
C         -2.34393       -0.98463        3.89562
H         -1.09071       -1.57152        2.23730
C         -3.30505       -0.08377        4.36798
H         -4.52333        1.63952        3.89125
H         -1.95805       -1.76988        4.55049
H         -3.67706       -0.16486        5.39251
C         -2.01108       -1.31988       -0.78118
C         -1.45030       -1.51487       -2.05761
C         -2.86640       -2.30017       -0.25514
C         -1.74961       -2.66401       -2.79704
H         -0.78901       -0.75350       -2.47925
C         -3.15862       -3.44961       -0.99613
H         -3.30551       -2.17023        0.73540
C         -2.60397       -3.63455       -2.26595
H         -1.30330       -2.80220       -3.78463
H         -3.82235       -4.20837       -0.57403
H         -2.82971       -4.53809       -2.83706
77
IN2-2-2-D2	Energy: -2495332.5100362
P         -1.48871       -0.52926       -0.13582
C         -1.68920        2.18501       -0.39201
C         -3.08519        2.24000       -0.29233
C         -3.67851        3.49784       -0.52763
H         -4.76258        3.61087       -0.48863
C         -2.91044        4.62972       -0.81764
H         -3.41114        5.58488       -0.99119
C         -1.51545        4.55587       -0.88484
H         -0.91488        5.44257       -1.09876
C         -0.91479        3.30836       -0.68022
H          0.19148        3.23353       -0.72553
C         -3.87114        1.02974        0.07376
C         -3.26126       -0.24332        0.19302
C         -4.01738       -1.36578        0.57122
H         -3.53187       -2.34031        0.65819
C         -5.38028       -1.25459        0.83778
H         -5.95770       -2.13400        1.13088
C         -5.99427       -0.00373        0.72508
H         -7.06072        0.10545        0.93524
C         -5.24979        1.11337        0.35137
H         -5.75853        2.07533        0.29211
C         -1.38972       -1.43924       -1.70723
C         -1.60143       -2.82678       -1.73645
H         -1.80921       -3.36869       -0.81160
C         -1.51232       -3.51435       -2.94728
H         -1.67470       -4.59460       -2.97126
C         -1.20737       -2.82498       -4.12677
H         -1.13294       -3.36816       -5.07184
C         -0.99250       -1.44363       -4.09721
H         -0.74845       -0.90644       -5.01648
C         -1.08005       -0.74963       -2.88843
H         -0.90197        0.32911       -2.86100
Ni        -0.21955        1.13364       -0.17849
O         -1.03946       -1.60319        0.97812
Al        -0.91743       -1.47849        2.74906
C         -0.20515       -3.09341        3.55270
C         -1.85196        0.08151        3.45046
H         -0.86489       -3.95379        3.34375
H          0.78435       -3.33553        3.13019
H         -0.09364       -3.01377        4.64561
H         -1.52885        0.37031        4.46368
H         -1.72582        0.95457        2.78641
H         -2.93753       -0.11822        3.49413
P          1.85263        0.25864        0.04821
C          2.16411       -0.35646        1.74779
C          1.49952        0.29321        2.80686
C          3.05442       -1.40313        2.03232
C          1.73880       -0.08990        4.13263
H          0.82153        1.12540        2.59477
C          3.28483       -1.78503        3.35807
H          3.56781       -1.92147        1.21984
C          2.63147       -1.13115        4.40753
H          1.22443        0.42548        4.94677
H          3.97925       -2.60095        3.57165
H          2.81425       -1.43566        5.44038
C          3.09651        1.57742       -0.22712
C          4.23723        1.73539        0.57441
C          2.88250        2.45361       -1.30710
C          5.14952        2.75773        0.29596
H          4.41699        1.06497        1.41736
C          3.80109        3.46677       -1.58791
H          1.99794        2.33300       -1.94033
C          4.93509        3.62133       -0.78272
H          6.03394        2.87867        0.92588
H          3.63054        4.13809       -2.43281
H          5.65179        4.41782       -0.99601
C          2.33200       -1.11093       -1.07186
C          3.27820       -0.93630       -2.09429
C          1.68443       -2.35170       -0.93124
C          3.56641       -1.98941       -2.96795
H          3.79704        0.01631       -2.21386
C          1.98143       -3.39886       -1.80370
H          0.94306       -2.49997       -0.14428
C          2.91925       -3.21953       -2.82620
H          4.30463       -1.84536       -3.76036
H          1.46926       -4.35664       -1.68962
H          3.14643       -4.03988       -3.51110
77
IN2-2-2-D1	Energy: -2495405.1496225
P         -1.45398       -0.19015       -0.98988
C         -1.73370        0.13073        2.00743
C         -3.02893       -0.42756        1.79916
C         -4.09208       -0.05335        2.65142
H         -5.09577       -0.43567        2.45325
C         -3.90755        0.82508        3.71651
H         -4.75454        1.10236        4.34956
C         -2.63667        1.34922        3.95188
H         -2.46297        2.03409        4.78668
C         -1.58197        1.00992        3.10027
H         -0.60620        1.45383        3.29434
C         -3.36841       -1.39452        0.70731
C         -2.83942       -1.31255       -0.60233
C         -3.25734       -2.19837       -1.60753
H         -2.82213       -2.11132       -2.60452
C         -4.19803       -3.19020       -1.33529
H         -4.51748       -3.87490       -2.12446
C         -4.70254       -3.31222       -0.03806
H         -5.41363       -4.10653        0.20317
C         -4.29226       -2.42896        0.96062
H         -4.68026       -2.55623        1.97282
C         -2.07676        1.46360       -1.44743
C         -1.95720        1.88320       -2.78226
H         -1.52729        1.20398       -3.52076
C         -2.38698        3.16087       -3.15111
H         -2.29330        3.48384       -4.19115
C         -2.93260        4.02264       -2.19472
H         -3.26439        5.02282       -2.48508
C         -3.04806        3.60544       -0.86396
H         -3.46804        4.27778       -0.11181
C         -2.61839        2.33224       -0.48459
H         -2.69187        2.02222        0.55878
Ni        -0.12646       -0.22619        0.85849
O         -0.80287       -0.76291       -2.33021
Al         0.54017       -2.02816       -2.33210
C          1.50672       -1.98937       -4.04313
C         -0.05022       -3.68301       -1.43132
H          0.87780       -2.36440       -4.87076
H          1.83362       -0.97132       -4.31441
H          2.40861       -2.62608       -4.01298
H          0.79919       -4.35278       -1.20778
H         -0.55697       -3.46998       -0.47265
H         -0.76782       -4.26082       -2.04080
P          1.67552       -0.78982       -0.51659
C          2.87759       -1.77655        0.44405
C          2.43271       -2.45432        1.59302
C          4.20442       -1.96591        0.01726
C          3.29214       -3.29543        2.30385
H          1.40127       -2.32610        1.93728
C          5.06452       -2.80140        0.73380
H          4.56590       -1.45736       -0.87960
C          4.61267       -3.46773        1.87818
H          2.92879       -3.81396        3.19465
H          6.09405       -2.93689        0.39230
H          5.28801       -4.12207        2.43504
C          1.05278        1.15546        1.56458
C          1.99347        0.94219        2.57835
C          0.87727        2.44398        1.04246
C          2.74648        2.01646        3.07471
H          2.15561       -0.05891        2.98509
C          1.63171        3.51226        1.53705
H          0.15896        2.61954        0.23746
C          2.56900        3.30155        2.55494
H          3.47933        1.84027        3.86758
H          1.48924        4.51258        1.11891
H          3.16180        4.13626        2.93799
C          2.53179        0.70552       -1.13763
C          3.64971        1.26527       -0.49718
C          1.95963        1.38441       -2.22933
C          4.19119        2.47010       -0.94879
H          4.07961        0.77775        0.37885
C          2.49862        2.59515       -2.67010
H          1.07638        0.97756       -2.72622
C          3.61844        3.14008       -2.03451
H          5.05538        2.89741       -0.43402
H          2.03743        3.11422       -3.51422
H          4.03972        4.08763       -2.37991
66
IN2-2-1-PhCl	Energy: -2350131.1946398
P          1.26301        0.22993        0.79684
C          1.68568       -1.12854       -1.55104
C          3.01727       -1.46682       -1.22591
C          3.86964       -1.86896       -2.27430
H          4.91639       -2.10224       -2.07074
C          3.41532       -1.95643       -3.59243
H          4.10458       -2.27028       -4.38035
C          2.09347       -1.62855       -3.90757
H          1.73474       -1.69062       -4.93836
C          1.24670       -1.19197       -2.88294
H          0.21461       -0.90354       -3.14483
C          3.50316       -1.39370        0.18327
C          2.80254       -0.66605        1.17756
C          3.25905       -0.62679        2.50271
H          2.68086       -0.07051        3.24322
C          4.42510       -1.29828        2.87047
H          4.77540       -1.26482        3.90481
C          5.12815       -2.02267        1.90423
H          6.03426       -2.56886        2.17876
C          4.67018       -2.07061        0.58740
H          5.22166       -2.67473       -0.13411
C          1.72781        1.92062        0.25323
C          1.40014        3.00577        1.08131
H          0.90928        2.82474        2.03866
C          1.68899        4.31045        0.66973
H          1.42550        5.15104        1.31658
C          2.30631        4.53838       -0.56340
H          2.52730        5.55936       -0.88515
C          2.63647        3.45680       -1.38873
H          3.11585        3.63082       -2.35536
C          2.34383        2.15204       -0.98811
H          2.58370        1.31509       -1.64662
Ni         0.11755       -0.70024       -0.66837
O          0.51920        0.42821        2.18000
Al        -1.29415        0.39427        2.54838
C         -1.89099        2.23293        2.94175
C         -1.70857       -1.15093        3.69939
H         -1.37307        2.65380        3.82315
H         -1.70406        2.91621        2.09503
H         -2.97396        2.27819        3.15462
H         -2.79093       -1.25670        3.89169
H         -1.36669       -2.09839        3.24658
H         -1.21367       -1.06531        4.68397
P         -1.90576       -0.20671        0.22752
C         -2.67342        1.19213       -0.69013
C         -3.99416        1.18199       -1.16633
C         -1.88353        2.33824       -0.90696
C         -4.51350        2.29580       -1.83516
H         -4.62363        0.30206       -1.01552
C         -2.40707        3.44846       -1.57030
H         -0.84870        2.36307       -0.55748
C         -3.72621        3.43266       -2.03806
H         -5.54417        2.27184       -2.19962
H         -1.77687        4.32835       -1.72445
H         -4.13649        4.30099       -2.55978
C         -3.07481       -1.61390        0.08773
C         -2.83387       -2.63143       -0.85173
C         -4.19910       -1.71935        0.92537
C         -3.69688       -3.72513       -0.95926
H         -1.95593       -2.56308       -1.50211
C         -5.06691       -2.80907        0.81443
H         -4.39260       -0.94485        1.67178
C         -4.81716       -3.81352       -0.12696
H         -3.49368       -4.50935       -1.69306
H         -5.93767       -2.87844        1.47150
H         -5.49369       -4.66820       -0.20824
77
IN2-2-1-D2	Energy: -2495335.1581827
P          1.50251       -0.57820       -0.69148
C          2.58415        0.47200        1.52097
C          3.05383        1.60216        0.81287
C          4.24274        2.22735        1.24629
H          4.63166        3.08410        0.69229
C          4.97117        1.73480        2.32765
H          5.89332        2.23314        2.63516
C          4.53938        0.57861        2.98231
H          5.11941        0.15984        3.80849
C          3.36099       -0.04917        2.56837
H          3.05344       -0.96473        3.07787
C          2.43093        2.04988       -0.46268
C          1.83255        1.09773       -1.31910
C          1.36729        1.46055       -2.59053
H          0.91742        0.70744       -3.23886
C          1.45969        2.78678       -3.01759
H          1.09638        3.06807       -4.00834
C          2.00751        3.74837       -2.16218
H          2.06282        4.79298       -2.47830
C          2.49249        3.38269       -0.90395
H          2.91608        4.14771       -0.25050
C          2.90414       -1.68771       -1.02346
C          2.62971       -2.98650       -1.48207
H          1.59780       -3.29381       -1.66275
C          3.68110       -3.87478       -1.72295
H          3.46605       -4.88308       -2.08461
C          5.00271       -3.47197       -1.50934
H          5.82349       -4.16723       -1.70118
C          5.27564       -2.17666       -1.05489
H          6.30817       -1.85803       -0.89430
C          4.23229       -1.28352       -0.80644
H          4.45788       -0.27719       -0.45022
Ni         0.88715       -0.36402        1.33880
O          0.31957       -1.15237       -1.57036
Al        -1.37146       -1.30848       -2.15256
C         -1.97054       -3.17281       -1.99553
C         -1.80916       -0.12442       -3.65263
H         -1.54764       -3.76732       -2.82582
H         -1.65254       -3.67224       -1.06347
H         -3.06676       -3.27838       -2.05979
H         -2.87168       -0.21082       -3.94154
H         -1.61866        0.93961       -3.43386
H         -1.21948       -0.38524       -4.54992
P         -2.46535       -0.15670       -0.15535
C         -2.67484        1.65520       -0.23905
C         -1.60492        2.41691       -0.74267
C         -3.85310        2.29576        0.17741
C         -1.70810        3.80704       -0.81209
H         -0.68720        1.93363       -1.07961
C         -3.95233        3.68803        0.09531
H         -4.69315        1.71300        0.56110
C         -2.88248        4.44367       -0.39515
H         -0.86880        4.38655       -1.20242
H         -4.87174        4.18351        0.41575
H         -2.96649        5.53122       -0.45774
C         -1.39771       -0.42421        1.32628
C         -1.04116        0.61620        2.21357
C         -0.88089       -1.73051        1.54473
C         -0.16573        0.34688        3.28055
H         -1.40123        1.63119        2.04382
C         -0.06262       -2.01147        2.65619
H         -1.11857       -2.52840        0.83963
C          0.30463       -0.96366        3.51657
H          0.16958        1.16249        3.92262
H          0.31618       -3.02189        2.81456
H          0.98586       -1.14843        4.34761
C         -4.07996       -0.86109        0.31566
C         -4.48350       -1.00905        1.65342
C         -4.95292       -1.23512       -0.72144
C         -5.74643       -1.52914        1.94727
H         -3.81733       -0.71914        2.46935
C         -6.21720       -1.74627       -0.42083
H         -4.65021       -1.12601       -1.76628
C         -6.61300       -1.89651        0.91240
H         -6.05579       -1.64596        2.98851
H         -6.89187       -2.03413       -1.23019
H         -7.59968       -2.30335        1.14589
77
IN2-2-1-D1	Energy: -2495421.0638462
P         -1.43177        0.66068        0.26365
C         -1.64689       -1.83136       -1.40731
C         -3.03364       -1.52980       -1.50573
C         -3.97903       -2.57077       -1.62056
H         -5.04655       -2.33695       -1.64444
C         -3.58684       -3.90977       -1.66401
H         -4.34113       -4.69744       -1.74386
C         -2.22943       -4.22892       -1.58837
H         -1.90425       -5.27363       -1.61689
C         -1.29199       -3.19920       -1.45236
H         -0.23572       -3.48032       -1.36536
C         -3.55281       -0.12262       -1.47624
C         -3.00736        0.90945       -0.66660
C         -3.62547        2.16825       -0.61638
H         -3.21534        2.93526        0.04494
C         -4.75157        2.45847       -1.38765
H         -5.21536        3.44687       -1.33561
C         -5.26458        1.47205       -2.23226
H         -6.12750        1.68389       -2.86924
C         -4.67382        0.20888       -2.26596
H         -5.08056       -0.54569       -2.94194
C         -1.97155        0.07372        1.91342
C         -2.17769        0.97142        2.97154
H         -2.04674        2.04201        2.79923
C         -2.52353        0.49223        4.23798
H         -2.68160        1.19541        5.06049
C         -2.66422       -0.88298        4.45521
H         -2.93038       -1.25628        5.44770
C         -2.45888       -1.77908        3.40061
H         -2.56125       -2.85453        3.56661
C         -2.10981       -1.30641        2.13348
H         -1.93143       -2.00652        1.31363
Ni        -0.17748       -0.66866       -0.92512
O         -0.94133        2.19884        0.59278
Al        -0.18902        3.31178       -0.53552
C          0.58119        4.88739        0.31365
C         -0.53984        2.91087       -2.41476
H         -0.17406        5.40836        0.92790
H          1.40036        4.59195        0.99100
H          0.99220        5.60981       -0.40969
H          0.15713        3.38919       -3.12159
H         -0.50165        1.81674       -2.56655
H         -1.56570        3.22041       -2.68192
P          1.88533       -0.31101       -0.23202
C          2.66820        1.36339       -0.27973
C          2.56483        2.07132       -1.49286
C          3.38223        1.94112        0.78312
C          3.17490        3.32123       -1.64351
H          2.01887        1.62859       -2.32968
C          3.98367        3.19463        0.63153
H          3.47160        1.41100        1.73319
C          3.88437        3.88611       -0.57969
H          3.08566        3.85593       -2.59226
H          4.53388        3.63362        1.46774
H          4.35152        4.86739       -0.69138
C          3.19381       -1.35398       -1.00470
C          4.55411       -1.25348       -0.66855
C          2.78916       -2.29116       -1.96680
C          5.49145       -2.08652       -1.28193
H          4.88020       -0.52063        0.07405
C          3.72873       -3.12648       -2.58026
H          1.72981       -2.35473       -2.23560
C          5.07953       -3.02500       -2.23711
H          6.54869       -2.00408       -1.01669
H          3.40317       -3.85330       -3.32860
H          5.81626       -3.67485       -2.71648
C          1.90447       -0.78878        1.54457
C          2.38676       -2.03959        1.96217
C          1.26295        0.04289        2.48090
C          2.23460       -2.44611        3.29141
H          2.87731       -2.70434        1.24808
C          1.11385       -0.36609        3.80635
H          0.85413        1.00662        2.16978
C          1.59739       -1.61297        4.21516
H          2.61086       -3.42406        3.60267
H          0.59000        0.28178        4.51225
H          1.46813       -1.93810        5.25047
106
IN2-1	Energy: -3030059.1438275
P          0.82976       -1.47791        0.53753
C         -0.94783       -1.54502       -1.48602
C         -1.57543       -2.68255       -0.93678
C         -2.20434       -3.59977       -1.80299
H         -2.65780       -4.50347       -1.39019
C         -2.23796       -3.38918       -3.18015
H         -2.73044       -4.11502       -3.83182
C         -1.62553       -2.25364       -3.72277
H         -1.64695       -2.07470       -4.80119
C         -0.96960       -1.35302       -2.87794
H         -0.48006       -0.47894       -3.32186
C         -1.58614       -2.89779        0.53294
C         -0.54945       -2.36872        1.33153
C         -0.56308       -2.51019        2.72476
H          0.25347       -2.08293        3.31070
C         -1.61104       -3.19455        3.34503
H         -1.62503       -3.30333        4.43219
C         -2.63783       -3.73535        2.56565
H         -3.46977       -4.25915        3.04314
C         -2.62457       -3.58896        1.17751
H         -3.46126       -3.97249        0.59276
C          1.97705       -2.74114       -0.11865
C          1.88988       -3.22820       -1.43260
H          1.12310       -2.85155       -2.10867
C          2.79859       -4.18879       -1.88133
H          2.72739       -4.56147       -2.90622
C          3.80118       -4.66236       -1.02862
H          4.51663       -5.40747       -1.38609
C          3.89247       -4.17497        0.27854
H          4.68002       -4.53199        0.94642
C          2.98561       -3.21680        0.73519
H          3.06911       -2.83113        1.75128
Ni        -0.07285       -0.01886       -0.71632
O          1.54686       -0.74636        1.71950
Al         2.98069        0.10652        2.52390
C          3.45651       -1.07306        4.04307
C          2.48234        1.97167        2.96563
Cl         4.55521        0.09169        0.97093
H          4.23962       -0.60829        4.66951
H          2.58907       -1.25432        4.70615
H          3.84443       -2.06236        3.74137
H          1.72189        2.39617        2.29200
H          2.08975        2.06482        3.99402
H          3.37049        2.62579        2.90514
C          1.01521        1.66894       -0.82199
C          1.65918        0.71012       -1.32925
C          0.91496        3.07055       -0.35706
C          2.28982        3.75187       -0.28319
H          0.44178        3.08561        0.63651
H          0.22934        3.63634       -1.01296
C          2.22912        5.12940        0.37800
H          2.97317        3.09883        0.28403
H          2.71377        3.83339       -1.29941
C          3.59967        5.79979        0.47483
H          1.53023        5.77870       -0.18152
H          1.79982        5.01797        1.38987
H          3.53669        6.78702        0.96008
H          4.29823        5.18035        1.06127
H          4.04566        5.94442       -0.52376
C          2.81214        0.04366       -1.96497
C          3.91492        1.03477       -2.36328
H          2.47041       -0.54145       -2.83658
H          3.23187       -0.68176       -1.25280
C          5.16168        0.32403       -2.89229
H          3.52721        1.74433       -3.11681
H          4.18415        1.62301       -1.47240
C          6.27796        1.29423       -3.27894
H          5.52460       -0.36748       -2.11209
H          4.89069       -0.30343       -3.76177
H          7.16848        0.76195       -3.65018
H          5.94968        1.99011       -4.06998
H          6.58800        1.90087       -2.41195
P         -2.06779        0.99212       -0.12265
C         -1.90652        2.06042        1.36218
C         -1.08670        1.58405        2.40025
C         -2.55325        3.29782        1.50674
C         -0.94481        2.32089        3.57811
H         -0.53107        0.65093        2.28233
C         -2.39237        4.03984        2.68002
H         -3.17540        3.69297        0.70204
C         -1.59579        3.54969        3.72000
H         -0.29973        1.94270        4.37283
H         -2.89153        5.00702        2.78041
H         -1.47071        4.13251        4.63595
C         -3.49886       -0.09277        0.28783
C         -4.11129       -0.81266       -0.75405
C         -3.96996       -0.25596        1.59957
C         -5.18189       -1.66644       -0.48746
H         -3.74752       -0.71008       -1.77867
C         -5.04088       -1.11512        1.86239
H         -3.50264        0.28528        2.42358
C         -5.65144       -1.81924        0.82172
H         -5.64494       -2.22071       -1.30757
H         -5.39551       -1.23422        2.88908
H         -6.48919       -2.48984        1.02961
C         -2.76137        2.04915       -1.46222
C         -4.10061        2.47976       -1.45419
C         -1.93400        2.41482       -2.53591
C         -4.59042        3.28143       -2.48722
H         -4.76532        2.17725       -0.64185
C         -2.42697        3.21614       -3.57036
H         -0.89981        2.06479       -2.56311
C         -3.75376        3.65359       -3.54584
H         -5.63168        3.61314       -2.46878
H         -1.77174        3.49301       -4.39999
H         -4.14034        4.27803       -4.35530
63
IN2-1-PhMe	Energy: -2613923.7558341
P         -1.18887        0.22816       -0.70100
C         -1.79145       -0.79519        1.75891
C         -3.10305       -1.15877        1.38016
C         -4.06234       -1.34154        2.39617
H         -5.09402       -1.58654        2.13586
C         -3.73244       -1.18758        3.74480
H         -4.50029       -1.33437        4.50854
C         -2.43364       -0.82860        4.11613
H         -2.17202       -0.70068        5.16987
C         -1.48040       -0.60960        3.11559
H         -0.46845       -0.29831        3.41993
C         -3.46237       -1.32225       -0.05776
C         -2.68578       -0.73269       -1.08517
C         -3.01507       -0.91160       -2.43563
H         -2.37893       -0.46207       -3.20032
C         -4.13124       -1.66697       -2.79546
H         -4.38246       -1.80623       -3.84947
C         -4.91027       -2.25478       -1.79531
H         -5.77655       -2.86535       -2.06254
C         -4.57689       -2.08653       -0.45086
H         -5.17999       -2.58978        0.30631
C         -1.66722        1.96683       -0.40238
C         -2.60671        2.31064        0.58386
H         -3.10127        1.53383        1.16987
C         -2.90357        3.65328        0.82348
H         -3.63783        3.91606        1.58910
C         -2.26109        4.65882        0.09077
H         -2.49214        5.70934        0.28539
C         -1.32392        4.31713       -0.88796
H         -0.81671        5.09776       -1.46026
C         -1.02494        2.97465       -1.13677
H         -0.28984        2.70216       -1.89539
Ni        -0.15213       -0.58921        0.91281
O         -0.32825        0.28059       -2.04107
Al         1.24441       -0.60349       -2.30287
C          2.33745        0.19719       -3.70761
Cl         0.75440       -2.71306       -2.42307
H          3.31399       -0.30921       -3.79669
H          1.84293        0.12921       -4.69216
H          2.53264        1.26453       -3.50531
P          1.90993       -0.28894        0.00879
C          3.29106       -1.30800        0.65348
C          4.24928       -0.79290        1.54406
C          3.36447       -2.66349        0.27877
C          5.26324       -1.61491        2.04380
H          4.20733        0.25677        1.84453
C          4.37717       -3.48022        0.78709
H          2.63271       -3.07612       -0.42072
C          5.33045       -2.96049        1.66943
H          6.00451       -1.19952        2.73189
H          4.42432       -4.52958        0.48434
H          6.12416       -3.60130        2.06188
C          2.42819        1.46668        0.18032
C          3.55333        1.95847       -0.50807
C          1.64897        2.36288        0.93059
C          3.89122        3.31104       -0.43773
H          4.16284        1.27632       -1.10645
C          1.97941        3.72026        0.98921
H          0.76586        1.99615        1.45973
C          3.10207        4.19631        0.30775
H          4.76812        3.67963       -0.97637
H          1.35190        4.40424        1.56584
H          3.36321        5.25678        0.35323
66
IN2-1-PhH	Energy: -2638583.1497859
P          1.28792       -0.58143       -0.31597
C          1.75907        2.07697        0.22553
C          3.16070        1.95288        0.17244
C          3.92971        2.99180        0.73598
H          5.01880        2.92169        0.75098
C          3.33074        4.11808        1.30610
H          3.95904        4.90330        1.73382
C          1.93819        4.23901        1.34411
H          1.46595        5.11806        1.79011
C          1.16346        3.19836        0.82044
H          0.06265        3.28666        0.87170
C          3.79466        0.75961       -0.45863
C          3.05594       -0.41758       -0.73331
C          3.66001       -1.52014       -1.35578
H          3.05468       -2.40313       -1.57033
C          5.00931       -1.48490       -1.70668
H          5.47261       -2.34727       -2.19164
C          5.75334       -0.33205       -1.44193
H          6.80804       -0.28190       -1.72432
C          5.15238        0.76949       -0.83312
H          5.75145        1.66672       -0.67311
C          1.17896       -1.28600        1.36799
C          1.72048       -0.60364        2.47012
H          2.25150        0.34039        2.32702
C          1.57241       -1.12988        3.75403
H          1.99915       -0.60027        4.60968
C          0.87399       -2.32848        3.94505
H          0.75105       -2.73391        4.95277
C          0.32924       -3.00113        2.84846
H         -0.22623       -3.93073        2.99226
C          0.47807       -2.48639        1.55729
H          0.04010       -3.01282        0.70696
Ni         0.22254        1.20979       -0.29974
P         -1.84024        0.40659       -0.67794
C         -3.04228        1.80081       -0.76737
C         -2.38555       -0.54886        0.78762
C         -4.40188        1.64693       -0.45202
C         -2.57596        3.05558       -1.19306
C         -2.02969       -0.05272        2.05523
C         -3.09985       -1.75125        0.69823
C         -5.27738        2.72881       -0.57066
H         -4.77367        0.67944       -0.10430
C         -3.45265        4.13774       -1.31388
H         -1.51452        3.18654       -1.43164
C         -2.39234       -0.73836        3.21261
H         -1.44399        0.86822        2.13311
C         -3.45558       -2.44253        1.86190
H         -3.34805       -2.18208       -0.27133
C         -4.80568        3.97424       -1.00269
H         -6.33413        2.60128       -0.32187
H         -3.07759        5.10876       -1.64712
C         -3.10765       -1.93811        3.11646
H         -2.09654       -0.35011        4.18986
H         -3.99493       -3.38912        1.77839
H         -5.49383        4.81858       -1.09259
H         -3.37946       -2.48621        4.02224
O          0.72666       -1.67844       -1.28988
Al        -0.69451       -2.14946       -2.33670
C         -0.07115       -2.42137       -4.17782
Cl        -1.48882       -3.95925       -1.39328
H         -0.89392       -2.69657       -4.86141
H          0.40203       -1.50994       -4.58719
H          0.67812       -3.23057       -4.23488
C         -2.03532       -0.63135       -2.14441
H         -1.84563        0.04290       -2.99891
H         -3.07985       -0.97506       -2.23425
96
IN2-1Ni	Energy: -2538987.0619370
P         -0.59864       -1.66729       -1.23722
C          0.09517       -1.40169        1.38485
C          1.01734       -2.47281        1.32089
C          1.32141       -3.18769        2.49883
H          2.00251       -4.03985        2.45015
C          0.74267       -2.85637        3.72245
H          0.99284       -3.42958        4.61877
C         -0.17621       -1.80375        3.78684
H         -0.64612       -1.53588        4.73739
C         -0.50492       -1.10322        2.62295
H         -1.24172       -0.29624        2.69205
C          1.63758       -2.86693        0.02896
C          0.99746       -2.55417       -1.18761
C          1.58542       -2.87071       -2.41912
H          1.06430       -2.58085       -3.33454
C          2.81223       -3.53494       -2.46044
H          3.27139       -3.78369       -3.42061
C          3.45012       -3.86943       -1.26211
H          4.42060       -4.37214       -1.27948
C          2.87258       -3.53620       -0.03678
H          3.41722       -3.75825        0.88135
C         -1.93573       -2.89457       -0.94268
C         -2.09086       -3.63344        0.24145
H         -1.37609       -3.52693        1.05745
C         -3.17630       -4.50112        0.38598
H         -3.29105       -5.07175        1.31135
C         -4.11654       -4.63551       -0.64195
H         -4.96754       -5.31112       -0.52105
C         -3.96294       -3.90396       -1.82356
H         -4.69247       -4.00692       -2.63144
C         -2.87712       -3.03660       -1.97495
H         -2.74544       -2.44871       -2.88621
Ni        -0.45726       -0.04035        0.14444
O         -0.78862       -1.04679       -2.61853
C         -1.67725        1.47950       -0.22339
C         -2.33932        0.44309        0.08825
C         -1.57723        2.88788       -0.66846
C         -2.89974        3.66116       -0.58138
H         -1.20541        2.88939       -1.70809
H         -0.79629        3.41273       -0.09206
C         -2.76963        5.11468       -1.04176
H         -3.66063        3.14291       -1.19133
H         -3.27208        3.63005        0.45834
C         -4.08525        5.89008       -0.96587
H         -2.00221        5.62156       -0.42851
H         -2.38448        5.13280       -2.07749
H         -3.96393        6.93249       -1.30152
H         -4.85941        5.42313       -1.59780
H         -4.47451        5.91397        0.06607
C         -3.57890       -0.32160        0.34380
C         -4.76082        0.55973        0.77180
H         -3.38407       -1.09714        1.10329
H         -3.84011       -0.87928       -0.57141
C         -6.03378       -0.24919        1.03151
H         -4.48489        1.12492        1.68030
H         -4.95103        1.31660       -0.00900
C         -7.22080        0.61665        1.45447
H         -6.29165       -0.81876        0.12032
H         -5.82862       -1.00777        1.80861
H         -8.12312        0.01056        1.63463
H         -6.99938        1.17068        2.38238
H         -7.46725        1.36108        0.67866
P          1.51624        1.11918        0.06992
C          1.69126        2.13724       -1.45547
C          1.11860        1.62229       -2.63276
C          2.33682        3.38386       -1.49021
C          1.21396        2.34194       -3.82803
H          0.57162        0.67364       -2.62388
C          2.41547        4.10347       -2.68561
H          2.76952        3.80812       -0.58288
C          1.85836        3.58231       -3.85812
H          0.76460        1.93049       -4.73538
H          2.91263        5.07698       -2.69924
H          1.92041        4.14743       -4.79195
C          3.09951        0.18881        0.17656
C          3.48578       -0.34349        1.42012
C          3.90012       -0.05386       -0.94968
C          4.66876       -1.07367        1.53743
H          2.85997       -0.18455        2.30081
C          5.07953       -0.79428       -0.82879
H          3.60546        0.33707       -1.92555
C          5.47169       -1.29759        0.41413
H          4.95881       -1.47724        2.51096
H          5.69287       -0.97842       -1.71421
H          6.39635       -1.87314        0.50615
C          1.67568        2.29277        1.48770
C          2.90481        2.87367        1.85011
C          0.53350        2.59550        2.24611
C          2.97975        3.75957        2.92701
H          3.81175        2.61900        1.29721
C          0.60983        3.48196        3.32477
H         -0.41948        2.12577        1.99357
C          1.83123        4.06909        3.66448
H          3.94073        4.20582        3.19575
H         -0.28858        3.70629        3.90536
H          1.89245        4.75974        4.50949
72
IN2-1-L	Energy: -2379943.0205547
P          1.30426        0.52316        0.65769
C         -0.26912        0.87917       -1.52864
C          0.78678        0.46551       -2.37633
C          0.93259        1.06580       -3.64458
H          1.76290        0.76472       -4.28790
C          0.07442        2.08021       -4.06737
H          0.21341        2.53995       -5.04902
C         -0.94379        2.51948       -3.21593
H         -1.61400        3.32578       -3.52620
C         -1.10566        1.91896       -1.96461
H         -1.91542        2.26858       -1.31863
C          1.81840       -0.50291       -1.90935
C          2.22453       -0.49506       -0.55527
C          3.21751       -1.36904       -0.09893
H          3.49323       -1.35484        0.95735
C          3.82697       -2.26310       -0.98388
H          4.59781       -2.94849       -0.62380
C          3.42989       -2.28653       -2.32339
H          3.88437       -2.99835       -3.01711
C          2.43776       -1.41405       -2.77990
H          2.12085       -1.45808       -3.82432
C          1.95081        2.23700        0.64183
C          2.13545        2.98147       -0.53598
H          1.91991        2.54490       -1.51067
C          2.60268        4.29545       -0.46487
H          2.74768        4.86419       -1.38685
C          2.88244        4.88143        0.77423
H          3.24539        5.91132        0.82421
C          2.69891        4.14425        1.94725
H          2.91969        4.59321        2.91905
C          2.23645        2.82679        1.88469
H          2.10484        2.24457        2.79841
Ni        -0.76032        0.11039        0.13062
O          1.73345       -0.02544        2.08499
Al         0.80975       -1.07068        3.24918
C          0.82088       -0.27580        5.04419
C          1.18127       -2.96881        2.89076
Cl        -1.28547       -0.63785        2.30148
H          0.12932       -0.79022        5.73461
H          1.82523       -0.32368        5.50293
H          0.52426        0.78759        5.01769
H          1.08589       -3.19914        1.81607
H          2.20819       -3.24705        3.19088
H          0.49591       -3.64501        3.43156
C         -2.17875       -1.16117       -0.92018
C         -2.85857       -0.31149       -0.35025
C         -1.51934       -2.24787       -1.65223
C         -0.55761       -3.08025       -0.78628
H         -0.96796       -1.80810       -2.50107
H         -2.30404       -2.89619       -2.08208
C          0.09744       -4.22425       -1.55905
H          0.22457       -2.41333       -0.39022
H         -1.09818       -3.46585        0.09419
C          1.10765       -5.00234       -0.71604
H         -0.68511       -4.90710       -1.93825
H          0.60289       -3.80983       -2.44966
H          1.55814       -5.83009       -1.28683
H          1.92237       -4.34263       -0.37820
H          0.63447       -5.42913        0.18341
C         -3.85925        0.55389        0.28284
C         -5.29874        0.21642       -0.14230
H         -3.63754        1.60938        0.04537
H         -3.75119        0.46132        1.37695
C         -6.33474        1.11755        0.53341
H         -5.38312        0.30374       -1.23958
H         -5.50541       -0.84025        0.10083
C         -7.77037        0.78823        0.12358
H         -6.23005        1.03057        1.62993
H         -6.11096        2.17270        0.29197
H         -8.49532        1.45035        0.62282
H         -7.90986        0.89909       -0.96487
H         -8.03083       -0.25092        0.38542
71
IN2-1-Al	Energy: -1433474.5104463
P          0.70464       -0.25517        0.34835
C         -0.28185        0.68861       -0.85364
C         -1.51698        0.22459       -1.16993
C         -2.04202       -1.10364       -0.71551
C         -2.15970       -1.50882        0.64052
C         -2.74570       -2.75966        0.92626
H         -2.82256       -3.07480        1.96915
C         -3.17646       -3.61751       -0.08019
H         -3.60552       -4.58910        0.17596
C         -3.03369       -3.23341       -1.41699
H         -3.34394       -3.90243       -2.22307
C         -2.48922       -1.98912       -1.71756
H         -2.38218       -1.69437       -2.76370
C         -1.65197       -0.72156        1.79718
C         -0.33168       -0.21479        1.83288
C          0.16152        0.44035        2.97001
H          1.18344        0.82492        2.95738
C         -0.65328        0.60186        4.09151
H         -0.26770        1.11176        4.97730
C         -1.96395        0.11544        4.06900
H         -2.61325        0.25103        4.93755
C         -2.45323       -0.54191        2.93845
H         -3.48082       -0.91212        2.92807
C          0.99353       -1.95541       -0.19899
C          1.51514       -2.16105       -1.48698
H          1.71746       -1.31228       -2.14380
C          1.82504       -3.45613       -1.90447
H          2.24186       -3.61553       -2.90159
C          1.61626       -4.54112       -1.04645
H          1.86106       -5.55342       -1.37806
C          1.10352       -4.33379        0.23820
H          0.94536       -5.18037        0.91050
C          0.79463       -3.04159        0.66621
H          0.39378       -2.88021        1.66913
C          0.32036        2.00829       -1.27940
C          0.32322        3.09056       -0.18447
H         -0.21268        2.38923       -2.16305
H          1.35754        1.83048       -1.60386
C          1.01577        4.37565       -0.64285
H         -0.71457        3.30877        0.12701
H          0.84331        2.70558        0.70731
C          1.09383        5.43481        0.45630
H          2.03355        4.12427       -0.98923
H          0.48660        4.78391       -1.52352
H          1.58667        6.35343        0.10018
H          0.08933        5.71199        0.81939
H          1.66867        5.06170        1.32031
C         -2.50859        1.04748       -1.97004
C         -3.50059        1.77156       -1.04094
H         -3.07848        0.39566       -2.65122
H         -1.99571        1.78696       -2.60059
C         -4.55698        2.57799       -1.79925
H         -3.99657        1.02998       -0.38923
H         -2.93590        2.43810       -0.36592
C         -5.53154        3.30559       -0.87269
H         -4.05223        3.30867       -2.45705
H         -5.11553        1.90208       -2.47208
H         -6.28132        3.87830       -1.44122
H         -6.07281        2.59417       -0.22653
H         -5.00069        4.01188       -0.21261
O          2.02480        0.47550        0.67375
Al         3.82801        0.59029        0.16370
Cl         3.63855        0.66638       -2.04791
C          4.64122       -1.11664        0.72838
H          5.70340       -1.19132        0.43439
H          4.60164       -1.25240        1.82512
H          4.12079       -1.97867        0.27387
C          4.39637        2.32716        0.90379
H          5.42948        2.59126        0.61638
H          3.74465        3.14608        0.54958
H          4.35847        2.33556        2.00889
71
IN2-1'-Al	Energy: -1433463.5903383
P          0.49999        0.38345       -0.27011
C         -1.29627        0.67417       -0.15998
C         -2.04838       -0.42089        0.15080
C         -1.49714       -1.78973        0.38752
C         -0.41916       -2.07800        1.27142
C         -0.01368       -3.41658        1.43628
H          0.85130       -3.62217        2.06887
C         -0.64185       -4.46123        0.76772
H         -0.28215       -5.48466        0.89385
C         -1.71314       -4.18512       -0.08530
H         -2.20978       -4.99094       -0.63049
C         -2.13263       -2.87053       -0.25751
H         -2.96239       -2.66896       -0.93623
C          0.31392       -1.05479        2.06397
C          0.86506        0.11368        1.48719
C          1.54612        1.04811        2.28021
H          1.95028        1.95694        1.83271
C          1.72093        0.82117        3.64518
H          2.26105        1.55022        4.25354
C          1.20606       -0.34212        4.22307
H          1.33742       -0.52926        5.29167
C          0.51112       -1.26387        3.43996
H          0.09149       -2.15993        3.90196
C          1.52696        1.75559       -0.87766
C          2.90599        1.64762       -0.60624
H          3.28777        0.81565       -0.00826
C          3.79805        2.57918       -1.13905
H          4.86490        2.48243       -0.92528
C          3.33279        3.61397       -1.95578
H          4.03456        4.33997       -2.37383
C          1.97044        3.70621       -2.25406
H          1.60353        4.49896       -2.91033
C          1.07083        2.77811       -1.72489
H          0.01822        2.85553       -1.99103
C         -1.84692        2.08537       -0.21442
C         -1.29118        3.01596        0.87779
H         -2.93946        2.05915       -0.11435
H         -1.66850        2.53435       -1.20500
C         -1.85449        4.43562        0.79168
H         -1.51564        2.57733        1.86602
H         -0.19170        3.06719        0.81710
C         -1.30502        5.36153        1.87694
H         -1.62456        4.85394       -0.20543
H         -2.95729        4.39628        0.85504
H         -1.72310        6.37720        1.79434
H         -1.54485        4.98086        2.88376
H         -0.20735        5.44443        1.80865
C         -3.56567       -0.30642        0.27247
C         -4.30377       -0.16042       -1.07052
H         -3.81842        0.55383        0.91469
H         -3.95077       -1.19092        0.80075
C         -5.81985       -0.03090       -0.90618
H         -3.91380        0.71661       -1.61482
H         -4.07527       -1.02663       -1.71471
C         -6.55732        0.10948       -2.23811
H         -6.20209       -0.91136       -0.35859
H         -6.04084        0.84111       -0.26352
H         -7.64506        0.20248       -2.09168
H         -6.21642        1.00128       -2.79048
H         -6.38035       -0.76567       -2.88543
O          0.77606       -0.84606       -1.16166
Al         2.20708       -1.97506       -1.61450
Cl         3.33670       -1.90821        0.29761
C          3.19344       -1.05077       -3.05638
H          4.09110       -1.62302       -3.35383
H          2.56970       -0.94582       -3.96388
H          3.53429       -0.03835       -2.77974
C          1.44415       -3.75620       -1.98913
H          1.95973       -4.24018       -2.83810
H          1.52064       -4.43619       -1.12481
H          0.37325       -3.68875       -2.25081
77
IN1-4-L	Energy: -2830736.9685241
P          3.12315        0.10271       -0.33874
C          1.69426       -0.95846       -0.30996
C          1.67981       -1.68059        0.97250
C          0.87850       -2.78536        1.13833
H          0.87339       -3.32013        2.09110
C          0.05940       -3.25551        0.06501
H         -0.58918       -4.11915        0.22746
C          0.08360       -2.62959       -1.16133
H         -0.53136       -3.02174       -1.97700
C          0.88677       -1.46286       -1.42780
H          1.17554       -1.27361       -2.47079
C          2.59715       -1.09532        1.95822
C          3.44844       -0.09626        1.42471
C          4.37230        0.58805        2.21610
H          5.00942        1.36191        1.77994
C          4.45680        0.27896        3.57630
H          5.16460        0.81020        4.21675
C          3.62274       -0.71175        4.11980
H          3.69218       -0.94684        5.18532
C          2.70025       -1.39598        3.32624
H          2.05182       -2.15442        3.77098
C          4.49688       -0.54356       -1.32953
C          4.80928       -1.91087       -1.24437
H          4.22319       -2.56597       -0.59373
C          5.86194       -2.43023       -1.99884
H          6.10565       -3.49348       -1.93319
C          6.59932       -1.59109       -2.84343
H          7.42157       -2.00088       -3.43578
C          6.28267       -0.23226       -2.93493
H          6.85543        0.42049       -3.59857
C          5.23136        0.29578       -2.17945
H          4.96902        1.35347       -2.24454
O          2.95638        1.58988       -0.78752
Al         1.82453        2.98867       -0.39331
C          0.84678        3.47157       -2.03013
C          2.79606        4.25319        0.75549
Cl         0.26726        1.92171        0.91905
H          0.12474        4.29103       -1.86178
H          1.50724        3.78590       -2.85767
H          0.27152        2.59544       -2.37994
H          3.19326        3.74719        1.65340
H          3.65430        4.71075        0.23047
H          2.15409        5.08069        1.10591
Ni         0.12530        0.09517       -0.60661
O         -1.65146        0.42227       -1.40258
P         -2.87920        0.22813       -0.51215
C         -2.73556       -0.93074        0.88479
C         -4.22926       -0.73120       -1.25682
C         -3.50594        1.82856        0.05586
C         -3.65456       -1.99375        0.73181
C         -1.85682       -0.87813        1.96488
C         -4.50305       -1.87907       -0.47911
C         -4.92166       -0.46962       -2.43732
C         -4.68746        1.92908        0.80841
C         -2.77391        2.97746       -0.27618
C         -3.67731       -3.01740        1.68419
C         -1.89208       -1.90767        2.91227
H         -1.13858       -0.06261        2.05957
C         -5.49906       -2.76515       -0.90331
H         -4.69135        0.41974       -3.02946
C         -5.91416       -1.36534       -2.85395
H         -5.25557        1.03054        1.06576
C         -5.13436        3.18216        1.22842
C         -3.22893        4.22886        0.14896
H         -1.84985        2.88003       -0.84712
H         -4.37434       -3.85258        1.58545
C         -2.79438       -2.96775        2.76955
H         -1.20213       -1.88461        3.75858
C         -6.19773       -2.50253       -2.08746
H         -5.73287       -3.65795       -0.31914
H         -6.46632       -1.17778       -3.77781
H         -6.05249        3.26513        1.81528
C         -4.40422        4.33161        0.89835
H         -2.65610        5.12459       -0.10290
H         -2.80985       -3.77007        3.51160
H         -6.97436       -3.19688       -2.41805
H         -4.75529        5.31205        1.23067
78
IN1-3	Energy: -2784233.5986528
P          1.71118       -0.43701       -0.37154
C          0.83517       -2.10171       -0.35839
C          1.01350       -2.75643        0.87755
C          0.36950       -3.97805        1.11350
H          0.48765       -4.48991        2.07117
C         -0.42746       -4.54486        0.11505
H         -0.92218       -5.50238        0.29575
C         -0.60276       -3.88938       -1.11079
H         -1.23251       -4.33517       -1.88467
C          0.00985       -2.65164       -1.33929
H         -0.16057       -2.11938       -2.27931
C          1.88678       -2.01871        1.81023
C          2.35789       -0.78783        1.30075
C          3.19599        0.03098        2.05921
H          3.56834        0.97593        1.65978
C          3.56040       -0.37782        3.34726
H          4.21464        0.25836        3.94789
C          3.08572       -1.58846        3.86708
H          3.37134       -1.89613        4.87637
C          2.25169       -2.41168        3.10390
H          1.89136       -3.35696        3.51609
C          3.00072       -0.67208       -1.65908
C          3.96852        0.33482       -1.84541
H          3.93548        1.25087       -1.25607
C          4.99497        0.16028       -2.77503
H          5.73930        0.95037       -2.90148
C          5.07348       -1.01129       -3.53449
H          5.87616       -1.14096       -4.26523
C          4.12381       -2.01856       -3.34816
H          4.17850       -2.94177       -3.93075
C          3.09853       -1.85517       -2.41233
H          2.37923       -2.66144       -2.27457
Ni         0.00439        0.86004       -0.45276
P         -2.07853        0.26934       -0.18202
C         -3.07900       -0.45406       -1.54810
C         -2.93378        1.85955        0.19153
C         -2.35980       -0.78490        1.29209
C         -3.59425        0.39309       -2.54492
C         -3.24978       -1.84178       -1.68033
C         -4.06698        1.95679        1.01368
C         -2.38945        3.02906       -0.36655
C         -1.32065       -0.84303        2.23446
C         -3.55374       -1.48390        1.54173
C         -4.26689       -0.13857       -3.64745
H         -3.47598        1.47577       -2.46034
C         -3.92601       -2.36996       -2.78369
H         -2.85420       -2.51556       -0.92096
C         -4.64780        3.20283        1.26102
H         -4.49146        1.06207        1.47329
C         -2.97138        4.27447       -0.11912
H         -1.49514        2.97616       -0.99461
C         -1.46690       -1.58914        3.40541
H         -0.38866       -0.30640        2.04568
C         -3.69591       -2.23279        2.71252
H         -4.37321       -1.45010        0.82053
C         -4.43470       -1.52165       -3.77104
H         -4.66387        0.53314       -4.41264
H         -4.05501       -3.45218       -2.86896
C         -4.10318        4.36177        0.69573
H         -5.52777        3.27053        1.90568
H         -2.52704        5.17321       -0.55302
C         -2.65307       -2.28797        3.64449
H         -0.64188       -1.62948        4.12043
H         -4.62596       -2.77614        2.89791
H         -4.96287       -1.93590       -4.63344
H         -4.55719        5.33477        0.89943
H         -2.76752       -2.87819        4.55735
O          1.77134        1.31382       -0.38928
Al         1.88267        3.07495        0.26015
C          0.77295        3.02240        1.90200
C          1.30676        4.22351       -1.24465
Cl         4.03906        3.28582        0.63683
H          0.73367        3.98214        2.44700
H         -0.27585        2.75284        1.66895
H          1.14593        2.25844        2.60748
H          1.97443        4.09627       -2.11487
H          0.28170        4.00251       -1.59745
H          1.32244        5.29572       -0.97799
44
IN1-3-L	Energy: -2134128.3279994
P          0.52870        0.40687        0.34950
C          0.06827       -0.75275       -0.94925
C          0.72659       -2.02962       -0.67873
C          0.69096       -3.03177       -1.62865
H          1.17562       -3.99151       -1.43403
C          0.03416       -2.81787       -2.86877
H         -0.03241       -3.63428       -3.59098
C         -0.48894       -1.57152       -3.18645
H         -0.92290       -1.41115       -4.17769
C         -0.42451       -0.45866       -2.28870
H         -0.47262        0.56193       -2.69010
C          1.38948       -2.07297        0.63253
C          1.38136       -0.83801        1.32832
C          1.96099       -0.69469        2.59028
H          1.93268        0.26813        3.10688
C          2.57115       -1.80308        3.18303
H          3.02741       -1.71509        4.17153
C          2.58978       -3.03297        2.50604
H          3.06549       -3.89760        2.97629
C          2.00722       -3.17559        1.24534
H          2.02549       -4.14478        0.74252
C          1.65861        1.69028       -0.23704
C          2.92676        1.33428       -0.72655
H          3.24846        0.28937       -0.71045
C          3.77559        2.32045       -1.23002
H          4.76401        2.04658       -1.60677
C          3.36083        3.65802       -1.25242
H          4.02792        4.42799       -1.64826
C          2.09667        4.01068       -0.77060
H          1.77316        5.05418       -0.78974
C          1.24173        3.02944       -0.26044
H          0.25214        3.29333        0.11709
Ni        -1.82410       -0.83976       -1.03125
O         -0.61852        1.12183        1.11897
Al        -2.43315        1.44526        1.13200
C         -2.81409        2.60395       -0.41391
C         -2.96993        1.80370        2.98095
Cl        -3.34825       -0.62676        0.57544
H         -3.89456        2.79212       -0.54052
H         -2.31772        3.58966       -0.35284
H         -2.46372        2.11432       -1.34081
H         -2.65388        0.98882        3.65533
H         -2.52215        2.73823        3.36442
H         -4.06489        1.90424        3.08042
78
IN1-2	Energy: -2784256.2053842
P          2.30889       -0.01117        0.25615
C          1.28676       -0.71606       -1.04895
C          1.05984       -2.11803       -0.72704
C          0.62198       -2.97975       -1.71451
H          0.44491       -4.03414       -1.49092
C          0.43184       -2.49780       -3.03786
H          0.05661       -3.17912       -3.80518
C          0.76454       -1.19391       -3.38289
H          0.68297       -0.87946       -4.42726
C          1.27721       -0.26263       -2.42683
H          1.90218        0.56912       -2.77048
C          1.42698       -2.46188        0.65729
C          2.12737       -1.43693        1.34036
C          2.59533       -1.60222        2.64327
H          3.13687       -0.79599        3.14473
C          2.34840       -2.81100        3.29938
H          2.69817       -2.96058        4.32339
C          1.63719       -3.82748        2.64450
H          1.43233       -4.76399        3.16941
C          1.17762       -3.66315        1.33622
H          0.61411       -4.46145        0.84943
C          4.02579        0.14750       -0.29970
C          4.56949       -0.82324       -1.15878
H          3.95127       -1.65300       -1.51103
C          5.89807       -0.71538       -1.57090
H          6.32110       -1.46670       -2.24210
C          6.68403        0.35754       -1.13219
H          7.72288        0.44166       -1.46138
C          6.14154        1.32420       -0.28056
H          6.75160        2.16596        0.05577
C          4.81209        1.22260        0.13943
H          4.37973        1.98104        0.79274
Ni        -0.25831        0.45553       -1.39416
P         -2.04077        0.12295       -0.18790
C         -1.83479       -0.93541        1.30828
C         -3.34066       -0.76888       -1.15494
C         -2.96255        1.57494        0.47906
C         -2.51921       -2.14486        1.49875
C         -0.92972       -0.49896        2.29255
C         -4.71811       -0.62748       -0.92163
C         -2.90296       -1.64594       -2.15940
C         -2.92569        2.75256       -0.28392
C         -3.67497        1.56241        1.68885
C         -2.31448       -2.89653        2.66133
H         -3.21980       -2.50210        0.74164
C         -0.74330       -1.24119        3.45836
H         -0.36164        0.42213        2.14185
C         -5.63769       -1.36090       -1.67744
H         -5.07629        0.05769       -0.15043
C         -3.82258       -2.38397       -2.90825
H         -1.83182       -1.73832       -2.34618
C         -3.60387        3.89467        0.14609
H         -2.32809        2.78093       -1.19737
C         -4.34592        2.70983        2.12194
H         -3.69800        0.65782        2.30070
C         -1.43423       -2.44325        3.64631
H         -2.85244       -3.83861        2.79721
H         -0.03818       -0.88962        4.21450
C         -5.19320       -2.24204       -2.66933
H         -6.70836       -1.24154       -1.49135
H         -3.46552       -3.06451       -3.68587
C         -4.31396        3.87617        1.35083
H         -3.56012        4.80814       -0.45241
H         -4.89229        2.69369        3.06872
H         -1.27644       -3.02964        4.55504
H         -5.91590       -2.81201       -3.25925
H         -4.83354        4.77424        1.69500
O          1.87602        1.32775        0.91372
Al         1.27096        3.05124        0.56220
C          2.83297        4.24396        0.41124
C         -0.14150        3.44558        1.86500
Cl         0.43098        2.83651       -1.54971
H          2.50901        5.28618        0.23935
H          3.44105        4.25312        1.33526
H          3.50200        3.97457       -0.42425
H         -0.92600        2.67550        1.92040
H          0.28622        3.55545        2.87870
H         -0.65296        4.39470        1.62754
68
IN1-2Ni	Energy: -2293186.0876737
P         -2.12418        0.43516        0.27613
C         -1.83692       -1.26002        0.87351
C         -1.64176       -2.16864       -0.22248
C         -1.42243       -3.53914        0.06464
H         -1.22931       -4.24346       -0.74749
C         -1.47232       -3.98376        1.38311
H         -1.31155       -5.04367        1.59658
C         -1.72707       -3.09396        2.44691
H         -1.76782       -3.47128        3.47144
C         -1.90855       -1.73639        2.19481
H         -2.08781       -1.03460        3.01337
C         -1.55436       -1.49178       -1.52313
C         -1.63020       -0.05928       -1.40518
C         -1.48682        0.75860       -2.54499
H         -1.56434        1.84373       -2.44738
C         -1.21550        0.17514       -3.77700
H         -1.08499        0.80383       -4.66092
C         -1.08663       -1.22581       -3.89071
H         -0.85756       -1.66700       -4.86413
C         -1.24102       -2.05599       -2.78418
H         -1.13935       -3.13868       -2.88824
C         -3.92966        0.73952        0.28045
C         -4.83394       -0.17185       -0.28752
H         -4.46659       -1.09296       -0.74878
C         -6.20364        0.09767       -0.26456
H         -6.90687       -0.61246       -0.70735
C         -6.67526        1.27728        0.32510
H         -7.74814        1.48684        0.34212
C         -5.77620        2.18626        0.89129
H         -6.14511        3.10675        1.35156
C         -4.40340        1.91970        0.87008
H         -3.68121        2.61401        1.30604
Ni         0.05677       -1.01077       -0.36732
O         -1.41402        1.58497        0.95129
P          1.79286        0.14438        0.13045
C          1.91987        0.75536        1.86128
C          2.04172        1.66848       -0.87829
C          3.34123       -0.82160       -0.13576
C          2.64734        1.90046        2.22109
C          1.24764        0.02697        2.85357
C          3.11617        1.83209       -1.76495
C          1.05553        2.66990       -0.79075
C          3.27561       -1.89100       -1.04461
C          4.55807       -0.54497        0.50674
C          2.71551        2.29742        3.55973
H          3.14963        2.49299        1.45255
C          1.32105        0.42168        4.19081
H          0.65033       -0.84074        2.56363
C          3.20974        2.98545       -2.55275
H          3.88551        1.06125       -1.84586
C          1.16129        3.82049       -1.57410
H          0.20486        2.53583       -0.11480
C          4.40821       -2.66057       -1.32131
H          2.32134       -2.11418       -1.53296
C          5.68958       -1.31932        0.23487
H          4.62174        0.27417        1.22636
C          2.05580        1.55745        4.54648
H          3.28054        3.19276        3.83209
H          0.79089       -0.15154        4.95596
C          2.23544        3.98200       -2.45819
H          4.05097        3.10298       -3.24115
H          0.39465        4.59625       -1.49586
C          5.61821       -2.37501       -0.68068
H          4.34423       -3.48815       -2.03251
H          6.63221       -1.09821        0.74239
H          2.10585        1.87302        5.59195
H          2.31120        4.88320       -3.07253
H          6.50503       -2.97884       -0.89016
64
IN1-2-L	Energy: -2329875.5903858
P          1.36434       -0.04473        0.35757
C          0.11784       -0.77702       -0.71381
C          0.09459       -2.21364       -0.40953
C         -0.36834       -3.11993       -1.33512
H         -0.37198       -4.18681       -1.09905
C         -0.77825       -2.68473       -2.63116
H         -1.10808       -3.42324       -3.36528
C         -0.71464       -1.35092       -2.96880
H         -0.98422       -1.03409       -3.98020
C         -0.31672       -0.34337       -2.02832
H         -0.00686        0.62972       -2.41900
C          0.67514       -2.53084        0.90617
C          1.37914       -1.45131        1.48648
C          1.98644       -1.55217        2.73800
H          2.51963       -0.69939        3.16570
C          1.88687       -2.75855        3.43778
H          2.34300       -2.85780        4.42542
C          1.19311       -3.84044        2.87377
H          1.11700       -4.77866        3.42944
C          0.58876       -3.73637        1.61831
H          0.03885       -4.58364        1.20280
C          2.94780        0.07325       -0.52253
C          3.22236       -0.79045       -1.59678
H          2.47240       -1.51239       -1.92875
C          4.45459       -0.71412       -2.24864
H          4.66675       -1.38210       -3.08697
C          5.41037        0.22146       -1.83630
H          6.37153        0.28247       -2.35313
C          5.13528        1.08390       -0.77036
H          5.87645        1.82205       -0.45471
C          3.90610        1.01225       -0.11062
H          3.68092        1.69482        0.70960
O          1.12584        1.28401        1.11810
Al         0.63077        3.05410        0.84696
C          2.19205        4.06681        0.19415
C         -0.29009        3.65706        2.48032
Cl        -0.80108        2.75377       -0.84996
H          1.91247        5.11401       -0.02094
H          3.00821        4.10789        0.93956
H          2.61559        3.64936       -0.73567
H         -1.02170        2.93175        2.87445
H          0.43489        3.85558        3.29099
H         -0.83534        4.60212        2.30611
Ni        -1.66565        0.10685       -0.56536
C         -3.49616       -0.36920       -1.53494
C         -3.95905       -1.57906       -0.75355
C         -3.58758        0.95542       -1.17026
H         -3.22629       -0.58237       -2.57308
C         -3.80098       -1.45825        0.77969
H         -3.35808       -2.43348       -1.10657
H         -5.01007       -1.82053       -1.00587
C         -4.27147        1.50038        0.07076
H         -3.31373        1.69507       -1.92857
C         -2.49413       -0.79968        1.18778
H         -3.84412       -2.46820        1.21694
H         -4.64864       -0.90603        1.20982
C         -3.32818        1.64747        1.28976
H         -5.13177        0.86415        0.32571
H         -4.68912        2.49127       -0.16517
C         -2.30528        0.54389        1.43158
H         -1.71148       -1.48010        1.53575
H         -2.77510        2.59150        1.19450
H         -3.92694        1.72985        2.21710
H         -1.38684        0.82601        1.95666
106
IN1-1	Energy: -3030064.3396561
P          1.87405       -1.54181       -0.01151
C          0.44096       -1.56036       -1.13255
C         -0.36849       -2.71859       -0.80222
C         -1.33306       -3.16097       -1.68516
H         -1.95980       -4.01841       -1.43550
C         -1.52094       -2.48966       -2.91731
H         -2.31392       -2.82182       -3.59075
C         -0.68682       -1.45032       -3.29356
H         -0.79718       -0.99128       -4.27914
C          0.36545       -0.99346       -2.44478
H          1.20580       -0.46077       -2.89224
C          0.00189       -3.35103        0.47632
C          1.19005       -2.83966        1.04605
C          1.69517       -3.32563        2.25325
H          2.61115       -2.91434        2.67899
C          0.99665       -4.34094        2.91380
H          1.37024       -4.72835        3.86431
C         -0.18131       -4.86015        2.35708
H         -0.72078       -5.65374        2.88059
C         -0.68096       -4.37636        1.14542
H         -1.60670       -4.77930        0.73326
C          3.31853       -2.14018       -0.92240
C          3.19353       -3.28492       -1.73039
H          2.23495       -3.80562       -1.80592
C          4.29750       -3.75092       -2.44324
H          4.20327       -4.64005       -3.07141
C          5.52278       -3.07644       -2.35638
H          6.38579       -3.44245       -2.91860
C          5.64222       -1.93745       -1.55637
H          6.59522       -1.40745       -1.48812
C          4.54265       -1.46198       -0.83354
H          4.64280       -0.56819       -0.21310
Ni        -0.48144        0.31084       -1.10697
O          2.20858       -0.23679        0.72584
Al         2.90255        0.82584        2.10767
C          3.22373       -0.40206        3.62884
C          1.70347        2.36860        2.36666
Cl         4.83936        1.46290        1.24270
H          3.63715        0.16145        4.48489
H          2.30738       -0.90185        3.99327
H          3.96157       -1.19006        3.39079
H          0.76283        2.23760        1.81208
H          1.43788        2.50777        3.42931
H          2.16937        3.30649        2.02008
C         -0.22611        2.21124       -0.78147
C          0.79893        1.72414       -1.35725
C         -0.91937        3.33726       -0.10943
C         -0.11448        4.64287       -0.10412
H         -1.14440        3.04103        0.92942
H         -1.90447        3.50637       -0.57651
C         -0.81244        5.76444        0.66723
H          0.87411        4.44834        0.34095
H          0.07228        4.96105       -1.14549
C         -0.01191        7.06707        0.68453
H         -1.81191        5.94528        0.22964
H         -0.99339        5.42621        1.70374
H         -0.52988        7.85795        1.25085
H          0.97773        6.91629        1.14721
H          0.15809        7.44409       -0.33826
C          2.16889        1.83603       -1.91187
C          2.93889        3.07106       -1.42514
H          2.11273        1.83802       -3.01714
H          2.74559        0.93451       -1.64465
C          4.37942        3.11348       -1.93648
H          2.39818        3.98357       -1.73029
H          2.94860        3.06485       -0.32452
C          5.17718        4.27686       -1.34801
H          4.87675        2.16591       -1.66705
H          4.37942        3.16814       -3.04154
H          6.20404        4.30928       -1.74722
H          4.69960        5.24650       -1.57098
H          5.24470        4.17379       -0.25318
P         -2.49683        0.07497       -0.14588
C         -2.28018        0.58829        1.61541
C         -1.14569        0.07169        2.26766
C         -3.11548        1.47522        2.31047
C         -0.86898        0.40478        3.59375
H         -0.45581       -0.57315        1.72116
C         -2.82728        1.82268        3.63461
H         -3.98203        1.91895        1.81869
C         -1.71076        1.28430        4.28102
H          0.02500        0.00262        4.07483
H         -3.47835        2.52561        4.16082
H         -1.48560        1.56422        5.31302
C         -3.46710       -1.49892        0.01882
C         -4.24272       -1.93379       -1.07195
C         -3.40466       -2.30809        1.16262
C         -4.93758       -3.14228       -1.01899
H         -4.30200       -1.31979       -1.97353
C         -4.10354       -3.51968        1.21599
H         -2.80911       -1.99858        2.02297
C         -4.86967       -3.94332        0.12762
H         -5.53702       -3.46067       -1.87600
H         -4.04599       -4.13282        2.11922
H         -5.41737       -4.88810        0.17260
C         -3.79818        1.16433       -0.87330
C         -5.11857        1.19084       -0.38816
C         -3.47011        1.94591       -1.99157
C         -6.07797        2.00772       -0.98967
H         -5.40280        0.55515        0.45363
C         -4.43318        2.75874       -2.59824
H         -2.44969        1.91265       -2.38186
C         -5.73587        2.79649       -2.09448
H         -7.09898        2.02373       -0.59967
H         -4.16218        3.36295       -3.46773
H         -6.48866        3.43318       -2.56647
66
IN1-1-PhH	Energy: -2638575.8980543
P          1.89430        0.26579       -0.03905
C          1.25256       -0.84434       -1.30121
C          1.97339       -2.08931       -1.24261
C          1.59095       -3.13153       -2.08611
H          2.09537       -4.09872       -2.04445
C          0.53390       -2.92499       -2.99524
H          0.18144       -3.75521       -3.61094
C         -0.03001       -1.64811       -3.17936
H         -0.76024       -1.49900       -3.97820
C          0.39527       -0.52792       -2.40891
H          0.17019        0.50317       -2.70211
C          3.07157       -2.08214       -0.26036
C          3.23345       -0.84920        0.42025
C          4.21746       -0.66482        1.39010
H          4.30347        0.28653        1.92108
C          5.08371       -1.72364        1.68212
H          5.86455       -1.59994        2.43558
C          4.93824       -2.94788        1.01478
H          5.61221       -3.77427        1.25455
C          3.94178       -3.13522        0.05230
H          3.84171       -4.10029       -0.44869
C          2.41589        1.84124       -0.73355
C          3.53407        1.91613       -1.58072
H          4.13608        1.02510       -1.77907
C          3.87472        3.13742       -2.16343
H          4.74767        3.20367       -2.81725
C          3.09808        4.27552       -1.91009
H          3.36693        5.22956       -2.37084
C          1.98263        4.19565       -1.07093
H          1.37262        5.08077       -0.87624
C          1.63780        2.97993       -0.47493
H          0.76916        2.90686        0.18142
Ni        -0.77056       -1.29459       -1.10331
P         -2.13611       -0.46005        0.37078
C         -3.93794       -0.79654        0.12916
C         -2.06818        1.36418        0.05623
C         -4.92907       -0.10819        0.84800
C         -4.32201       -1.77619       -0.79717
C         -2.20908        1.79911       -1.27432
C         -1.85195        2.32105        1.06003
C         -6.27885       -0.40031        0.64413
H         -4.64266        0.66549        1.56617
C         -5.67425       -2.07112       -1.00225
H         -3.54263       -2.30295       -1.35767
C         -2.14506        3.15534       -1.59661
H         -2.36460        1.05538       -2.06146
C         -1.78550        3.68190        0.73565
H         -1.70755        2.02428        2.10028
C         -6.65380       -1.38340       -0.28101
H         -7.04424        0.14110        1.20663
H         -5.96215       -2.83828       -1.72607
C         -1.93178        4.10364       -0.58861
H         -2.25727        3.47427       -2.63624
H         -1.61013        4.41274        1.52945
H         -7.71149       -1.61052       -0.43868
H         -1.87787        5.16687       -0.83710
O          0.91917        0.57010        1.12609
Al         0.16343       -0.32194        2.57949
C          1.14666       -2.00534        2.84834
Cl         0.30576        1.17100        4.15294
H          0.69066       -2.58699        3.66975
H          1.10030       -2.64101        1.94454
H          2.21276       -1.87362        3.09681
C         -1.77593       -0.64040        2.13737
H         -1.96397       -1.70179        2.37578
H         -2.46518       -0.03649        2.75102
96
IN1-1Ni	Energy: -2538997.5725889
P          2.46453        0.43021        0.94222
C          1.69377        0.37013       -0.71351
C          2.12569       -0.82243       -1.41122
C          1.81783       -0.98822       -2.74612
H          2.13077       -1.88783       -3.27922
C          1.10356        0.02724       -3.43502
H          0.82937       -0.12572       -4.48179
C          0.81896        1.23283       -2.82074
H          0.35878        2.04133       -3.39444
C          1.16953        1.47434       -1.45427
H          1.32908        2.50314       -1.12873
C          2.92411       -1.73135       -0.56773
C          3.17468       -1.23267        0.73045
C          3.88082       -1.97997        1.67226
H          4.04603       -1.58346        2.67760
C          4.37480       -3.23794        1.30985
H          4.93001       -3.83836        2.03478
C          4.16240       -3.72519        0.01267
H          4.55198       -4.70773       -0.26573
C          3.44257       -2.98264       -0.92561
H          3.26272       -3.39040       -1.92100
C          3.81844        1.64967        0.83444
C          4.73660        1.65055       -0.22771
H          4.66171        0.89640       -1.01628
C          5.74111        2.61846       -0.27799
H          6.45684        2.61893       -1.10414
C          5.82938        3.58989        0.72757
H          6.61570        4.34821        0.68472
C          4.91297        3.59219        1.78340
H          4.98125        4.35197        2.56643
C          3.90659        2.62228        1.83985
H          3.17727        2.60332        2.65335
Ni        -0.33228        0.70285       -0.29541
O          1.62767        0.67143        2.17667
C         -1.83573        1.62239        0.53197
C         -0.92958        2.46469        0.24223
C         -3.16495        1.35113        1.13368
C         -4.07413        2.58712        1.15866
H         -3.01633        0.97267        2.16020
H         -3.67174        0.53027        0.60030
C         -5.44212        2.31020        1.78612
H         -3.56749        3.39901        1.71081
H         -4.20581        2.95903        0.12623
C         -6.35435        3.53700        1.81344
H         -5.93503        1.49167        1.23017
H         -5.29811        1.92891        2.81347
H         -7.33157        3.30951        2.26915
H         -5.89904        4.35879        2.39165
H         -6.54083        3.91722        0.79470
C         -0.44828        3.86390        0.16752
C         -0.80937        4.54685       -1.16170
H          0.64666        3.90248        0.31275
H         -0.88523        4.43930        1.00378
C         -0.28165        5.97845       -1.27276
H         -0.41775        3.94122       -1.99781
H         -1.90766        4.53938       -1.27763
C         -0.64403        6.65150       -2.59700
H         -0.67453        6.57694       -0.43070
H          0.81663        5.96968       -1.14803
H         -0.25178        7.67961       -2.65327
H         -0.23401        6.08997       -3.45359
H         -1.73770        6.70268       -2.73145
P         -1.19649       -1.33803       -0.12604
C         -1.85206       -1.58760        1.58608
C         -1.07723       -1.06056        2.63555
C         -3.06682       -2.22417        1.88135
C         -1.50987       -1.19197        3.95843
H         -0.14546       -0.52406        2.42827
C         -3.50194       -2.33679        3.20526
H         -3.69463       -2.61791        1.08094
C         -2.72306       -1.82479        4.24763
H         -0.89728       -0.77796        4.76348
H         -4.45683       -2.82361        3.42096
H         -3.06571       -1.91241        5.28219
C         -0.29766       -2.93146       -0.41400
C         -0.11596       -3.40018       -1.72748
C          0.23198       -3.68248        0.64803
C          0.54265       -4.60783       -1.96804
H         -0.51173       -2.82608       -2.56758
C          0.89497       -4.88861        0.40506
H          0.11733       -3.33333        1.67553
C          1.04392       -5.36076       -0.90107
H          0.66170       -4.96366       -2.99512
H          1.29730       -5.45988        1.24507
H          1.55710       -6.30736       -1.08916
C         -2.65359       -1.54828       -1.25045
C         -3.29221       -2.78624       -1.44875
C         -3.12824       -0.42392       -1.94524
C         -4.39306       -2.88902       -2.30233
H         -2.91791       -3.67993       -0.94460
C         -4.23067       -0.52759       -2.79898
H         -2.62336        0.53597       -1.81153
C         -4.86782       -1.75849       -2.97678
H         -4.88006       -3.85737       -2.44454
H         -4.58798        0.35813       -3.33067
H         -5.72841       -1.84063       -3.64588
72
IN1-1-L	Energy: -2379942.2408303
P          1.98062       -0.01558        0.50281
C          1.00950       -0.77977       -0.81417
C          0.69523       -2.13932       -0.39603
C          0.27786       -3.07041       -1.32462
H          0.04902       -4.09187       -1.01291
C          0.15562       -2.70901       -2.69101
H         -0.19870       -3.44855       -3.41250
C          0.51548       -1.44367       -3.12022
H          0.46781       -1.19615       -4.18367
C          0.98680       -0.44798       -2.21282
H          1.54284        0.40831       -2.60345
C          0.93440       -2.37996        1.03799
C          1.62435       -1.32937        1.68401
C          1.93476       -1.37468        3.04320
H          2.46187       -0.54470        3.52034
C          1.54886       -2.49623        3.78347
H          1.77371       -2.55117        4.85100
C          0.86483       -3.54816        3.15557
H          0.56204       -4.41895        3.74271
C          0.55564       -3.49880        1.79375
H          0.00975       -4.32110        1.32629
C          3.73397        0.01476        0.05065
C          4.32414       -1.11477       -0.54138
H          3.72744       -2.01084       -0.73317
C          5.67382       -1.08471       -0.89273
H          6.13552       -1.96124       -1.35366
C          6.43276        0.06965       -0.66120
H          7.48897        0.09131       -0.94147
C          5.84256        1.19505       -0.07885
H          6.43350        2.09747        0.09523
C          4.49151        1.17261        0.28055
H          4.01947        2.04902        0.72879
Ni        -0.62333        0.34783       -1.27145
O          1.61696        1.38176        1.05252
Al         0.76548        2.98781        0.70885
C          2.14210        4.39095        0.80405
C         -0.87658        3.01179        1.78595
Cl         0.25564        2.62925       -1.47300
H          1.72396        5.39633        0.61945
H          2.62079        4.42345        1.80018
H          2.94230        4.23598        0.05852
H         -1.43839        2.07281        1.64415
H         -0.65433        3.10304        2.86451
H         -1.55313        3.84415        1.52445
C         -2.27500       -0.49504       -0.90948
C         -2.44822        0.76848       -0.92563
C         -2.76617       -1.87568       -0.72185
C         -4.24150       -1.95791       -0.30790
H         -2.13191       -2.38189        0.02871
H         -2.59618       -2.44615       -1.65379
C         -4.73152       -3.39351       -0.10725
H         -4.38448       -1.38081        0.62254
H         -4.85935       -1.45538       -1.07322
C         -6.20038       -3.47664        0.30976
H         -4.57707       -3.96442       -1.04142
H         -4.10076       -3.88828        0.65444
H         -6.52739       -4.51969        0.44876
H         -6.37493       -2.94144        1.25829
H         -6.85571       -3.01889       -0.45026
C         -3.24650        2.00662       -0.77087
C         -4.29426        1.92452        0.34925
H         -3.74620        2.22242       -1.73365
H         -2.56739        2.85513       -0.59376
C         -5.06620        3.23114        0.54235
H         -4.99719        1.10067        0.13181
H         -3.78763        1.65507        1.29220
C         -6.10706        3.15445        1.65979
H         -4.34785        4.04242        0.75866
H         -5.55856        3.50881       -0.40781
H         -6.64699        4.10741        1.78094
H         -6.85511        2.36972        1.45500
H         -5.63345        2.91304        2.62629
73
IN1-1-CH4	Energy: -2758843.0515450
P          2.58853        0.37267       -0.14339
C          1.50826       -0.86497       -0.86889
C          1.78552       -2.15636       -0.23805
C          1.33226       -3.32001       -0.81682
H          1.54851       -4.28433       -0.35097
C          0.61379       -3.27988       -2.05063
H          0.27355       -4.21517       -2.50100
C          0.36694       -2.08066       -2.68478
H         -0.15554       -2.07309       -3.64536
C          0.77813       -0.82044       -2.12770
H          0.88264        0.03126       -2.81086
C          2.60697       -2.02705        0.97595
C          3.12995       -0.72771        1.17980
C          3.91918       -0.41495        2.28812
H          4.30251        0.59918        2.42730
C          4.19240       -1.41492        3.22451
H          4.79825       -1.18988        4.10519
C          3.67991       -2.70891        3.03599
H          3.89339       -3.48463        3.77598
C          2.89534       -3.02019        1.92423
H          2.49187       -4.02778        1.80390
C          3.96794        0.82540       -1.22278
C          4.76689       -0.18341       -1.78690
H          4.56606       -1.23438       -1.56079
C          5.81548        0.16126       -2.63992
H          6.43921       -0.62091       -3.07943
C          6.06515        1.50783       -2.93433
H          6.88665        1.77476       -3.60411
C          5.26620        2.51029       -2.37656
H          5.46098        3.56011       -2.60903
C          4.21455        2.17385       -1.51869
H          3.58003        2.94420       -1.07587
Ni        -0.33642       -0.28350       -0.60142
O          1.94806        1.70655        0.33508
Al         0.16389        2.18795        0.60807
C         -0.46482        2.98719       -1.07732
Cl         0.22002        3.60589        2.24495
H         -1.47477        3.41726       -0.98051
H          0.21987        3.81094       -1.34988
H         -0.49098        2.28202       -1.92558
P         -2.51300       -0.03499       -0.41665
C         -1.72410       -0.33499        1.21506
C         -2.08925       -1.40233        2.06582
C         -0.54477        0.44225        1.44028
C         -1.30260       -1.70671        3.17023
H         -2.98680       -1.98722        1.85276
C          0.22076        0.08131        2.58415
C         -0.14078       -0.96115        3.42970
H         -1.59186       -2.52349        3.83745
H          1.12289        0.65017        2.82299
H          0.48235       -1.20159        4.29528
C         -3.50584        1.49355       -0.28884
C         -3.54074        2.25783        0.88806
C         -4.16069        1.96911       -1.43863
C         -4.21706        3.48105        0.91061
H         -3.02050        1.91197        1.78324
C         -4.85014        3.18213       -1.40647
H         -4.12236        1.39186       -2.36696
C         -4.87440        3.94415       -0.23233
H         -4.22102        4.07562        1.82727
H         -5.35720        3.54250       -2.30523
H         -5.40005        4.90217       -0.21229
C         -3.67728       -1.41485       -0.68972
C         -5.06823       -1.31844       -0.53116
C         -3.10527       -2.64362       -1.06685
C         -5.87587       -2.43973       -0.74696
H         -5.52022       -0.36756       -0.23935
C         -3.91455       -3.76229       -1.26980
H         -2.02089       -2.71046       -1.19431
C         -5.30216       -3.66155       -1.11314
H         -6.95899       -2.35872       -0.62343
H         -3.46163       -4.71442       -1.55823
H         -5.93697       -4.53582       -1.27911
71
IN1-1-Al	Energy: -1433449.3511821
P         -0.86596        0.68656        0.14830
C          1.32854       -3.28915       -0.18492
C          2.12101       -2.65773        0.48226
C          0.31754        0.69213        1.52354
C         -0.12885       -0.19647        2.53035
C          0.59197       -0.28850        3.72415
H          0.26836       -0.96670        4.51636
C          1.73066        0.50573        3.90418
H          2.29135        0.43684        4.83948
C          2.16205        1.38025        2.90024
H          3.05564        1.98863        3.05340
C          1.45825        1.47517        1.69322
H          1.80122        2.13286        0.89224
C         -1.37774       -0.91810        2.18628
C         -1.93192       -0.53318        0.94575
C         -3.11371       -1.09134        0.46477
H         -3.51777       -0.79178       -0.50435
C         -3.76263       -2.06189        1.23650
H         -4.68683       -2.51751        0.87448
C         -3.21867       -2.45943        2.46403
H         -3.72624       -3.22463        3.05646
C         -2.03152       -1.89407        2.94459
H         -1.62128       -2.21920        3.90275
C         -1.70504        2.29040        0.06360
C         -1.12192        3.33297       -0.67954
H         -0.17497        3.18357       -1.20328
C         -1.75447        4.57655       -0.73368
H         -1.30097        5.38347       -1.31399
C         -2.95883        4.78811       -0.05426
H         -3.45028        5.76305       -0.10450
C         -3.53539        3.75355        0.68904
H         -4.47661        3.91594        1.21974
C         -2.91200        2.50516        0.75131
H         -3.36876        1.70010        1.33090
C          0.40314       -3.99191       -1.07306
C         -0.95877       -3.29348       -1.22129
H          0.25379       -5.03127       -0.72688
H          0.87760       -4.06637       -2.06851
C         -1.83864       -3.93327       -2.29641
H         -1.47907       -3.30601       -0.24853
H         -0.78796       -2.23264       -1.46320
C         -3.18812       -3.23432       -2.46623
H         -1.29553       -3.91808       -3.25869
H         -1.99955       -5.00082       -2.05757
H         -3.78902       -3.69577       -3.26608
H         -3.77891       -3.27805       -1.53628
H         -3.05064       -2.17022       -2.72303
C          3.13790       -1.85010        1.15642
C          3.82495       -0.86464        0.19226
H          3.89504       -2.51323        1.61466
H          2.68191       -1.29080        1.99074
C          4.93839       -0.04531        0.84533
H          4.23312       -1.42687       -0.66527
H          3.06738       -0.18548       -0.22995
C          5.57797        0.94982       -0.12468
H          4.52670        0.49572        1.71580
H          5.70869       -0.72596        1.25370
H          6.35509        1.55777        0.36671
H          6.04958        0.42543       -0.97269
H          4.81951        1.62820       -0.54733
O         -0.36298        0.23524       -1.23134
Al         0.73172        0.58781       -2.71508
Cl         2.12555        2.06603       -1.77781
C         -0.43028        1.50631       -4.01790
H          0.14019        1.84935       -4.89961
H         -1.22595        0.83674       -4.39396
H         -0.92924        2.39455       -3.59184
C          1.62241       -1.10442       -3.16566
H          2.39716       -0.96760       -3.94079
H          2.10675       -1.55901       -2.28604
H          0.89941       -1.84171       -3.56107
63
IN0-6a-PhMe-P	Energy: -2613920.2486523
Ni        -0.47891       -0.46770       -1.44112
P         -1.93993        0.27425        0.00691
C         -3.60402       -0.50050        0.00391
C         -3.77782       -1.67252       -0.75042
C         -4.66938       -0.03421        0.79338
C         -4.98912       -2.36737       -0.71599
H         -2.94359       -2.03432       -1.35850
C         -5.88512       -0.72179        0.81504
H         -4.54616        0.87062        1.39434
C         -6.04799       -1.89106        0.06308
H         -5.10765       -3.28109       -1.30438
H         -6.70784       -0.34797        1.43058
H         -6.99876       -2.42994        0.08643
C         -2.21885        2.09316        0.06261
C         -1.28928        2.92079        0.71969
C         -3.29474        2.70153       -0.61018
C         -1.42406        4.31154        0.69728
H         -0.44531        2.47859        1.25448
C         -3.43580        4.09136       -0.62104
H         -4.02987        2.08060       -1.12800
C         -2.49966        4.90370        0.02859
H         -0.68809        4.93261        1.21486
H         -4.28166        4.54354       -1.14613
H         -2.61136        5.99089        0.01748
C          1.15605       -1.39359       -1.04215
C          1.18088       -0.96941       -2.43294
C          0.82989       -2.76822       -0.74332
C          0.84272       -1.92557       -3.43735
H          1.70383       -0.05722       -2.73948
C          0.51392       -3.64708       -1.75614
H          0.78765       -3.09802        0.29618
C          0.50218       -3.22629       -3.11512
H          0.87362       -1.61239       -4.48451
H          0.24972       -4.67731       -1.50548
H          0.23775       -3.93639       -3.90183
P          1.82601       -0.36122        0.26170
C          3.51158       -0.77634        0.78604
C          4.39151        0.28407        0.47229
C          5.74894        0.15795        0.78308
H          6.44939        0.96277        0.54935
C          6.20841       -1.01078        1.40163
H          7.26917       -1.10855        1.64544
C          5.32712       -2.05327        1.71349
H          5.70114       -2.95672        2.20063
C          3.96595       -1.93925        1.40479
H          3.27218       -2.74754        1.64874
C          3.72092        1.43989       -0.17141
C          2.33336        1.25503       -0.37217
C          1.54686        2.22647       -0.98793
H          0.48351        2.03936       -1.15216
C          2.14594        3.42458       -1.39318
H          1.53906        4.20080       -1.86437
C          3.51698        3.62393       -1.19124
H          3.97966        4.56101       -1.51120
C          4.30904        2.63774       -0.58943
H          5.37885        2.80802       -0.45063
O          0.91290       -0.33267        1.52457
Al        -0.84832       -0.48173        2.03090
C         -1.16578        0.52910        3.67406
Cl        -1.27719       -2.60413        2.09104
H         -2.22993        0.47695        3.96281
H         -0.57816        0.11806        4.51353
H         -0.90502        1.59631        3.57440
63
IN0-5a-PhMe-P	Energy: -2613920.9065019
Ni         0.05973       -0.41211        0.91496
P          2.10022       -0.06849       -0.05831
C          3.54315       -0.94829        0.65516
C          3.65553       -2.33727        0.45010
C          4.51693       -0.29213        1.42793
C          4.72082       -3.04752        1.00751
H          2.91356       -2.86032       -0.15867
C          5.58258       -1.00944        1.97950
H          4.44647        0.78481        1.59755
C          5.68849       -2.38803        1.77343
H          4.79755       -4.12444        0.83584
H          6.33425       -0.48482        2.57548
H          6.52259       -2.94640        2.20595
C          2.49807        1.72421        0.03761
C          3.44141        2.30709       -0.82772
C          1.81833        2.54845        0.95135
C          3.69811        3.67921       -0.77642
H          3.97172        1.68137       -1.54997
C          2.07022        3.92329        0.99865
H          1.08300        2.10458        1.62840
C          3.01084        4.49057        0.13395
H          4.43214        4.11939       -1.45623
H          1.53168        4.55029        1.71408
H          3.20937        5.56484        0.16832
C         -1.52369       -0.66914        1.85135
C         -2.10466        0.36765        2.60256
C         -1.94557       -1.99205        2.07440
C         -3.05380        0.08258        3.59031
H         -1.82711        1.40725        2.40333
C         -2.89127       -2.27869        3.06448
H         -1.54784       -2.80430        1.45776
C         -3.44567       -1.24084        3.82282
H         -3.49645        0.89535        4.17326
H         -3.20818       -3.31154        3.23483
H         -4.19586       -1.46265        4.58667
P         -1.07790        0.08173       -0.78574
C         -2.54865       -0.93040       -1.13500
C         -3.72180       -0.16687       -0.94298
C         -4.96735       -0.78970       -1.07515
H         -5.88932       -0.22374       -0.92366
C         -5.02737       -2.14698       -1.40956
H         -6.00101       -2.63222       -1.51500
C         -3.85694       -2.88798       -1.61596
H         -3.92117       -3.94450       -1.88716
C         -2.60331       -2.28101       -1.47240
H         -1.68131       -2.84677       -1.62775
C         -3.45912        1.25479       -0.62432
C         -2.08457        1.58034       -0.57771
C         -1.65171        2.87796       -0.31272
H         -0.58466        3.11029       -0.27950
C         -2.60623        3.87826       -0.09062
H         -2.28517        4.90350        0.10876
C         -3.97103        3.56464       -0.12012
H         -4.71031        4.34849        0.06334
C         -4.40245        2.26013       -0.38511
H         -5.47064        2.03309       -0.40688
O         -0.17980        0.20586       -2.09677
Al         1.43470       -0.58991       -2.32454
C          2.45826        0.10452       -3.83152
Cl         1.07827       -2.74503       -2.22499
H          3.48383       -0.30274       -3.84912
H          1.98363       -0.15974       -4.79221
H          2.53331        1.20473       -3.79035
63
IN0-4a-PhMe-P	Energy: -2613913.4455022
Ni        -0.05900       -0.27343        1.07817
P          1.64216        0.00235       -0.21597
C          3.33168       -0.72367       -0.31118
C          3.47789       -2.08026        0.03942
C          4.45200       -0.02613       -0.79346
C          4.72075       -2.70930       -0.05927
H          2.60949       -2.65991        0.36023
C          5.69179       -0.66370       -0.89749
H          4.36373        1.01530       -1.10453
C          5.83424       -2.00293       -0.52417
H          4.81289       -3.76287        0.21658
H          6.55188       -0.10599       -1.27734
H          6.80531       -2.49737       -0.60684
C          1.74313        1.71129       -0.87020
C          0.91089        2.08138       -1.94143
C          2.57486        2.68424       -0.28561
C          0.92855        3.39040       -2.43140
H          0.22264        1.35516       -2.37863
C          2.59441        3.98964       -0.78203
H          3.20397        2.42037        0.56698
C          1.77294        4.34537       -1.85738
H          0.27337        3.66253       -3.26251
H          3.24932        4.73401       -0.32195
H          1.78662        5.36815       -2.24244
C          1.56720        0.33104        1.81214
C          0.97615        1.53541        2.27940
C          2.26595       -0.48966        2.72918
C          1.08299        1.89185        3.63365
H          0.50602        2.23640        1.58565
C          2.37119       -0.11591        4.06657
H          2.72217       -1.42025        2.39086
C          1.78033        1.07469        4.52175
H          0.62805        2.82215        3.98411
H          2.91151       -0.75920        4.76607
H          1.87006        1.35997        5.57301
P         -1.81246       -0.34888       -0.18800
C         -3.30707       -1.37242        0.05868
C         -4.47397       -0.57863        0.14007
C         -5.70921       -1.19276        0.37720
H         -6.62132       -0.59547        0.44993
C         -5.77234       -2.58374        0.51309
H         -6.73759       -3.06454        0.69219
C         -4.61353       -3.36520        0.41897
H         -4.67894       -4.45141        0.52022
C         -3.37048       -2.75931        0.19810
H         -2.45981       -3.35905        0.12291
C         -4.21189        0.86379       -0.05510
C         -2.84911        1.15598       -0.29287
C         -2.42338        2.46959       -0.49026
H         -1.36621        2.68748       -0.65912
C         -3.36423        3.50620       -0.47572
H         -3.04229        4.53729       -0.64207
C         -4.71596        3.22321       -0.24100
H         -5.44532        4.03722       -0.22260
C         -5.14334        1.90883       -0.02478
H         -6.19968        1.70351        0.16444
O         -1.26366       -0.66405       -1.69198
Al         0.32072       -1.47752       -1.80687
C          1.19626       -1.44226       -3.55006
Cl         0.24380       -3.40615       -0.79315
H          2.22534       -1.83390       -3.48504
H          0.64719       -2.07068       -4.27303
H          1.25104       -0.42245       -3.96648
45
IN0-4a-PhMe-L	Energy: -2087639.2900930
Ni         1.06400       -0.23065       -0.93626
Al         0.82447       -0.15766        1.40118
C          1.30403        1.42492        2.44338
Cl         1.03072       -2.09800        2.34230
H          0.46471        1.70819        3.10207
H          2.18919        1.25279        3.07687
H          1.51105        2.28259        1.78316
P         -0.92497        0.06163       -0.19205
C         -2.29216       -1.14170       -0.30139
C         -3.42469       -0.87244       -1.09265
C         -2.20050       -2.38185        0.35689
C         -4.44689       -1.81714       -1.21059
H         -3.50775        0.08226       -1.61805
C         -3.21830       -3.32918        0.22002
H         -1.33405       -2.60357        0.98399
C         -4.34622       -3.05072       -0.55868
H         -5.32315       -1.59052       -1.82397
H         -3.13257       -4.28811        0.73793
H         -5.14450       -3.79086       -0.65619
C         -1.59392        1.75314       -0.04249
C         -0.77250        2.82137       -0.44861
C         -2.84780        2.03890        0.52725
C         -1.18674        4.14310       -0.27452
H          0.19740        2.59735       -0.90238
C         -3.26686        3.36285        0.67917
H         -3.49609        1.22378        0.85725
C         -2.43868        4.41982        0.28492
H         -0.53354        4.96103       -0.59012
H         -4.24574        3.57036        1.11983
H         -2.76925        5.45385        0.41076
C          2.72871       -2.59371       -1.00326
H          2.06505       -2.80177       -1.85523
H          2.26311       -3.00905       -0.09698
H          3.67880       -3.12903       -1.17526
C          2.96811       -1.11113       -0.83738
C          2.81196       -0.20158       -1.92814
C          3.60216       -0.62098        0.34804
C          3.21812        1.15466       -1.78239
H          2.55206       -0.57557       -2.92680
C          4.04561        0.69291        0.44572
H          3.76470       -1.31705        1.17469
C          3.83606        1.59442       -0.61789
H          3.07661        1.84126       -2.62050
H          4.53280        1.03287        1.36203
H          4.15644        2.63449       -0.52583
78
IN0-4a-PhMe-1a	Energy: -2784261.5683876
P          2.02906        0.50974        0.57734
C          1.31487       -0.48055       -0.76157
C          2.12130       -1.69259       -0.83742
C          2.23389       -2.38887       -2.03109
H          2.85779       -3.28430       -2.08156
C          1.56303       -1.93280       -3.18554
H          1.64922       -2.49428       -4.11779
C          0.81107       -0.76394       -3.14767
H          0.31522       -0.40859       -4.05406
C          0.67730       -0.00018       -1.96110
H          0.34647        1.03903       -2.04428
C          2.86256       -1.97652        0.40425
C          2.91215       -0.88280        1.29831
C          3.55048       -0.96227        2.53475
H          3.55704       -0.10614        3.21354
C          4.16589       -2.16510        2.89425
H          4.66103       -2.25803        3.86333
C          4.13616       -3.25666        2.01381
H          4.61482       -4.19506        2.30550
C          3.49275       -3.17229        0.77574
H          3.46288       -4.03954        0.11258
C          3.15647        1.73844       -0.12383
C          4.22861        1.32035       -0.92992
H          4.40745        0.25516       -1.09876
C          5.06176        2.27208       -1.51841
H          5.89833        1.94975       -2.14299
C          4.82397        3.63662       -1.31127
H          5.47751        4.37948       -1.77563
C          3.75221        4.05074       -0.51494
H          3.56494        5.11565       -0.35712
C          2.91456        3.10445        0.08248
H          2.07223        3.41574        0.70294
Ni        -0.64780       -0.88045       -0.67829
O          1.12654        1.28471        1.57985
Al        -0.44940        0.96276        2.46429
C         -0.75158        2.32340        3.83696
Cl        -0.29172       -1.08525        3.20297
H         -1.78859        2.28372        4.21279
H         -0.08422        2.16662        4.70242
H         -0.57580        3.34906        3.46838
P         -1.72663        0.75917        0.46862
C         -3.50299        0.47275        0.83359
C         -3.83259       -0.48500        1.81627
C         -4.55115        1.09624        0.13188
C         -5.16526       -0.80830        2.08018
H         -3.03787       -0.97706        2.38497
C         -5.88363        0.76942        0.40104
H         -4.32813        1.84718       -0.62904
C         -6.19897       -0.18536        1.37268
H         -5.39592       -1.55165        2.84811
H         -6.68225        1.26905       -0.15451
H         -7.24156       -0.43927        1.57984
C         -1.67281        2.33872       -0.48161
C         -1.29777        3.56521        0.09454
C         -1.93734        2.30520       -1.86551
C         -1.18123        4.71876       -0.68812
H         -1.10229        3.62533        1.16719
C         -1.83900        3.46051       -2.64497
H         -2.21007        1.35430       -2.33227
C         -1.45299        4.67090       -2.05859
H         -0.88469        5.66183       -0.22099
H         -2.05365        3.41368       -3.71601
H         -1.36482        5.57364       -2.66864
C         -0.33652       -3.79882        0.38212
H         -0.31409       -3.09038        1.22304
H          0.70190       -4.08116        0.15502
H         -0.86350       -4.70715        0.72549
C         -1.02009       -3.21022       -0.83135
C         -2.14019       -2.34297       -0.67375
C         -0.74955       -3.72115       -2.12651
C         -2.85603       -1.91214       -1.82276
H         -2.58896       -2.19746        0.31229
C         -1.49355       -3.33462       -3.23243
H          0.06304       -4.44177       -2.24532
C         -2.53103       -2.39180       -3.08729
H         -3.69485       -1.22524       -1.68467
H         -1.25767       -3.74140       -4.21902
H         -3.09835       -2.05935       -3.96036
67
IN0-4a-PhH	Energy: -2592069.1771946
Ni        -0.30754       -0.65795        0.07404
Al        -1.64234       -1.95040       -1.63411
C         -2.15165       -3.78315       -1.14031
Cl        -0.30152       -1.69295       -3.34669
H         -1.28546       -4.45559       -1.04518
H         -2.70084       -3.79483       -0.18286
H         -2.82250       -4.20470       -1.91059
P         -2.17673        0.29852       -0.28120
C         -2.16037        2.13447       -0.45072
C         -1.15758        2.87316        0.19484
C         -3.11309        2.80526       -1.23361
C         -1.12018        4.26457        0.07951
H         -0.39674        2.34029        0.77049
C         -3.07501        4.19826       -1.34853
H         -3.88230        2.23488       -1.76084
C         -2.08034        4.92966       -0.69073
H         -0.33236        4.83160        0.58256
H         -3.82072        4.71391       -1.95939
H         -2.04758        6.01804       -0.78724
C         -3.32793       -0.03186        1.12438
C         -3.14456       -1.20972        1.86851
C         -4.39515        0.82096        1.44673
C         -4.02303       -1.53976        2.90359
H         -2.30193       -1.86317        1.62497
C         -5.26740        0.49368        2.48895
H         -4.54540        1.74715        0.88732
C         -5.08620       -0.68729        3.21670
H         -3.87196       -2.46196        3.47066
H         -6.09357        1.16629        2.73432
H         -5.77092       -0.93995        4.03044
C         -2.99237       -0.45032       -1.73573
H         -2.74691        0.13439       -2.63714
H         -4.08153       -0.55576       -1.62860
P          1.71339        0.24683        0.47710
C          1.72454       -1.56540        0.11265
C          2.22775       -2.14061       -1.07805
C          1.03961       -2.40443        1.03563
C          2.09618       -3.50450       -1.31055
H          2.70509       -1.50480       -1.82459
C          0.92514       -3.78330        0.78955
H          0.71750       -2.01354        2.00751
C          1.45128       -4.33120       -0.37610
H          2.48317       -3.92990       -2.23906
H          0.41429       -4.41875        1.51669
H          1.34793       -5.40068       -0.57380
C          2.54664        1.03340       -0.94859
C          3.86134        1.52487       -0.91653
C          1.78704        1.15924       -2.12652
C          4.40869        2.12974       -2.05223
H          4.45920        1.43484       -0.00669
C          2.34467        1.74891       -3.26139
H          0.76416        0.77483       -2.15553
C          3.65498        2.23928       -3.22551
H          5.43231        2.51226       -2.02103
H          1.74972        1.82369       -4.17482
H          4.08896        2.70783       -4.11262
C          2.87044        0.42665        1.89159
C          3.90187       -0.49045        2.15588
C          2.71254        1.53985        2.73469
C          4.75931       -0.29342        3.24173
H          4.03206       -1.36180        1.50957
C          3.57674        1.74079        3.81406
H          1.90332        2.25107        2.54479
C          4.60043        0.82268        4.07024
H          5.55719       -1.01377        3.44037
H          3.44509        2.61121        4.46185
H          5.27227        0.97448        4.91893
79
IN0-4a-CH4	Energy: -2737749.4595182
Ni         0.16659        0.76482       -0.75042
Al         1.12377        2.65117       -0.17177
C          1.01376        3.51075        1.59410
Cl         2.57100        3.63349       -1.47056
H          1.98824        3.49934        2.10928
H          0.72132        4.56857        1.46894
H          0.26980        3.03412        2.25338
P         -1.99739        0.22593       -0.12784
C         -2.30923        0.28488        1.67827
C         -2.46476       -0.91426        2.39695
C         -2.23974        1.49653        2.38472
C         -2.56030       -0.89986        3.78880
H         -2.51068       -1.86839        1.86475
C         -2.32970        1.50770        3.78027
H         -2.11300        2.43481        1.84041
C         -2.49061        0.31171        4.48580
H         -2.67748       -1.84024        4.33302
H         -2.27371        2.45864        4.31633
H         -2.55847        0.32196        5.57659
C         -3.38060       -0.76826       -0.81500
C         -3.13950       -1.44596       -2.02221
C         -4.64741       -0.86906       -0.21438
C         -4.14927       -2.19992       -2.62554
H         -2.14898       -1.39085       -2.48164
C         -5.65425       -1.62891       -0.81632
H         -4.84485       -0.35730        0.73073
C         -5.40793       -2.29364       -2.02287
H         -3.94804       -2.72374       -3.56350
H         -6.63655       -1.70126       -0.34195
H         -6.19662       -2.88869       -2.49060
C          4.35231        1.77311        1.59522
H          4.18179        2.39588        0.70658
H          5.12583        1.02617        1.37022
H          4.67146        2.40691        2.43535
C         -2.22902        1.92837       -0.76904
C         -3.43072        2.57525       -1.06353
C         -0.95041        2.46329       -1.11254
C         -3.39518        3.82197       -1.69948
H          3.42317        1.25237        1.86465
C         -0.96454        3.70210       -1.79166
C         -2.16540        4.37439       -2.06499
H         -4.32554        4.34851       -1.92863
H         -0.03166        4.15934       -2.13526
H         -2.13520        5.33340       -2.58989
P          1.48669       -0.82415       -0.19433
C          3.29243       -0.74809       -0.55639
C          4.24021       -1.57697        0.06548
C          3.71795        0.18139       -1.51656
C          5.59189       -1.47248       -0.26948
H          3.92909       -2.29647        0.82519
C          5.07062        0.28153       -1.85440
H          2.98972        0.84999       -1.98082
C          6.00963       -0.54361       -1.23043
H          6.32453       -2.11418        0.22690
H          5.38701        1.02257       -2.59235
H          7.06950       -0.45855       -1.48413
C          0.96373       -2.36121       -1.08303
C          1.67049       -2.84973       -2.19327
C         -0.24780       -2.97954       -0.72480
C          1.17558       -3.93374       -2.92684
H          2.61300       -2.38397       -2.48902
C         -0.73695       -4.06453       -1.45289
H         -0.81302       -2.60599        0.13133
C         -0.02718       -4.54353       -2.56020
H          1.73678       -4.30247       -3.78940
H         -1.68194       -4.52929       -1.16103
H         -0.41181       -5.39007       -3.13476
C          1.36480       -1.29209        1.58489
C          1.54605       -2.60730        2.04618
C          1.05234       -0.28381        2.51122
C          1.43591       -2.89941        3.40852
H          1.75841       -3.41146        1.33793
C          0.94756       -0.57583        3.87254
H          0.86892        0.73225        2.16076
C          1.14091       -1.88392        4.32443
H          1.57796       -3.92641        3.75514
H          0.69148        0.22020        4.57458
H          1.05032       -2.11581        5.38878
H         -4.38525        2.10021       -0.82009
79
IN0-3c-PhH	Energy: -2737757.1984733
Ni         0.25300       -1.09661       -0.11369
Al        -0.78666       -2.83426       -1.99477
C         -1.10203       -4.76686       -1.96156
Cl         0.71637       -2.10446       -3.41416
H         -0.16475       -5.32581       -1.80052
H         -1.80030       -5.04301       -1.15184
H         -1.53980       -5.11990       -2.91202
P         -1.94087       -0.61236       -0.47383
C         -2.73030        1.05173       -0.46637
C         -2.89067        1.74260        0.74836
C         -3.13378        1.67345       -1.65625
C         -3.43673        3.02635        0.76968
H         -2.59447        1.27324        1.68769
C         -3.68342        2.95893       -1.63346
H         -3.01356        1.15840       -2.61060
C         -3.83537        3.63951       -0.42343
H         -3.55272        3.54863        1.72290
H         -3.98732        3.43120       -2.57091
H         -4.26304        4.64528       -0.40834
C         -2.93887       -1.51796        0.78585
C         -2.31042       -2.33976        1.73571
C         -4.34032       -1.40968        0.79751
C         -3.06903       -3.04013        2.67961
H         -1.22288       -2.44247        1.73072
C         -5.09601       -2.11030        1.73927
H         -4.84201       -0.76671        0.06956
C         -4.46142       -2.92668        2.68320
H         -2.56653       -3.67789        3.41118
H         -6.18529       -2.01913        1.73786
H         -5.05445       -3.47407        3.42039
C          1.89965       -1.89845        0.40023
C          2.95127       -2.19598       -0.47947
C          2.06791       -2.19589        1.76361
C          4.14413       -2.75446       -0.00728
H          2.83639       -1.98662       -1.54555
C          3.26052       -2.75673        2.24005
H          1.26692       -1.97639        2.47870
C          4.30694       -3.03249        1.35466
H          4.95450       -2.97150       -0.70952
H          3.37154       -2.97547        3.30669
H          5.24120       -3.46546        1.72247
H         -0.13416       -2.57047       -0.38383
C         -2.27782       -1.46922       -2.04175
H         -1.99678       -0.79983       -2.87138
H         -3.33331       -1.76429       -2.14815
P          1.09302        0.91281        0.16938
C          2.91658        1.11889        0.03171
C          3.53222        1.54279       -1.15518
C          3.71818        0.72800        1.11843
C          4.92723        1.57204       -1.25263
H          2.93056        1.84787       -2.01263
C          5.10827        0.75689        1.01610
H          3.25608        0.37207        2.04029
C          5.71767        1.17776       -0.17074
H          5.39486        1.90286       -2.18344
H          5.71685        0.43365        1.86385
H          6.80748        1.19400       -0.25246
C          0.42002        2.04587       -1.11396
C         -0.02008        3.35371       -0.86947
C          0.34522        1.52382       -2.41876
C         -0.50247        4.13796       -1.92121
H         -0.00908        3.76143        0.14211
C         -0.12494        2.31702       -3.46763
H          0.64922        0.49224       -2.62036
C         -0.54566        3.62762       -3.22154
H         -0.85691        5.15128       -1.71785
H         -0.17021        1.89965       -4.47666
H         -0.92308        4.24590       -4.04005
C          0.71668        1.63203        1.81515
C          1.28125        2.84222        2.25382
C         -0.13246        0.92055        2.67652
C          0.96798        3.34643        3.51790
H          1.97862        3.38301        1.60967
C         -0.44099        1.42288        3.94374
H         -0.55149       -0.03361        2.35000
C          0.10316        2.64016        4.36261
H          1.40697        4.29080        3.84947
H         -1.10377        0.85774        4.60372
H         -0.13579        3.03496        5.35342
78
IN0-3a-PhMe-P	Energy: -2784242.1483877
P         -1.50422        0.07972        0.91496
C         -3.01065        0.55430        1.83650
C         -3.76690        1.51965        1.13610
C         -4.99960        1.93272        1.65283
H         -5.60600        2.66835        1.11921
C         -5.45835        1.39287        2.85944
H         -6.42152        1.71602        3.26283
C         -4.70117        0.43939        3.55135
H         -5.07343        0.02364        4.49092
C         -3.47389        0.00891        3.03198
H         -2.88921       -0.75352        3.55449
C         -3.12063        1.96994       -0.11568
C         -1.87816        1.34358       -0.35846
C         -1.15066        1.62902       -1.51177
H         -0.20650        1.12063       -1.71322
C         -1.64220        2.57207       -2.42079
H         -1.06939        2.80857       -3.32052
C         -2.87051        3.20017       -2.18275
H         -3.25777        3.92599       -2.90258
C         -3.61571        2.89855       -1.03812
H         -4.58132        3.38210       -0.87292
Ni        -1.30535       -2.02595        0.24851
O         -0.24224        0.66466        1.79113
Al         1.20392       -0.27275        2.13018
C          2.27267        0.18085        3.69166
Cl         0.68702       -2.38598        1.80147
H          1.68591        0.04007        4.61566
H          3.18144       -0.43753        3.77391
H          2.59402        1.23644        3.66156
C         -1.21915       -3.85496       -0.39004
H         -1.51862       -4.01906       -1.43865
H         -1.88453       -4.48526        0.23119
H         -0.18210       -4.22213       -0.26465
C         -2.79591       -1.77288       -0.84498
C         -2.68989       -1.38066       -2.19239
C         -4.08918       -1.88303       -0.30072
C         -3.82249       -1.07999       -2.95590
H         -1.70160       -1.28231       -2.65111
C         -5.22673       -1.58779       -1.06124
H         -4.21104       -2.18742        0.74252
C         -5.09973       -1.17940       -2.39280
H         -3.70630       -0.76171       -3.99668
H         -6.21861       -1.67255       -0.60637
H         -5.98663       -0.94252       -2.98703
P          2.61554        0.19034        0.12191
C          2.53716       -1.01838       -1.25026
C          1.28343       -1.52628       -1.62414
C          3.68827       -1.43173       -1.94355
C          1.17773       -2.44201       -2.67171
H          0.37244       -1.24444       -1.08363
C          3.57575       -2.34013       -2.99941
H          4.67172       -1.05291       -1.65687
C          2.32294       -2.84699       -3.36309
H          0.19576       -2.84971       -2.91936
H          4.47353       -2.65952       -3.53459
H          2.24168       -3.56796       -4.18040
C          2.27265        1.82387       -0.62883
C          1.58883        2.79903        0.11614
C          2.65768        2.10206       -1.95211
C          1.30698        4.04256       -0.45459
H          1.22913        2.57982        1.12287
C          2.36905        3.34580       -2.51699
H          3.16934        1.34092       -2.54561
C          1.69452        4.31715       -1.76829
H          0.75776        4.78834        0.12421
H          2.66495        3.55436       -3.54807
H          1.45807        5.28529       -2.21660
C          4.36705        0.20715        0.65671
C          4.85913       -0.94715        1.29368
C          5.20267        1.32118        0.49601
C          6.17639       -0.98644        1.75130
H          4.21168       -1.81898        1.42771
C          6.52089        1.27786        0.96308
H          4.82756        2.22306        0.00771
C          7.00896        0.12745        1.58794
H          6.55301       -1.88712        2.24200
H          7.16773        2.14944        0.83608
H          8.03899        0.09744        1.95170
45
IN0-3a-PhMe-L	Energy: -2087612.8905312
Ni        -0.87598       -0.50175        1.42977
Al        -0.58069       -0.83106       -0.93050
C         -0.54777        0.22887       -2.56469
Cl        -0.33245       -2.96231       -1.16991
H          0.39370        0.07948       -3.11977
H         -1.37442       -0.08843       -3.22370
H         -0.66369        1.30594       -2.36867
P          1.09384        0.17478        0.87538
C          2.67279       -0.56998        0.33136
C          3.83656        0.20305        0.14855
C          2.77006       -1.97150        0.22544
C          5.05398       -0.40917       -0.15844
H          3.79877        1.28862        0.25734
C          3.98904       -2.57618       -0.08556
H          1.88670       -2.59559        0.37121
C          5.13532       -1.79947       -0.28289
H          5.94599        0.20739       -0.29740
H          4.04000       -3.66421       -0.17591
H          6.08825       -2.27553       -0.52698
C          1.05993        1.91467        0.29177
C          0.32250        2.82687        1.07072
C          1.60744        2.35553       -0.92760
C          0.13484        4.14367        0.64194
H         -0.10950        2.49183        2.01789
C          1.42949        3.67513       -1.34733
H          2.15753        1.65821       -1.56238
C          0.69170        4.57262       -0.56664
H         -0.44142        4.83795        1.25890
H          1.85780        4.00109       -2.29869
H          0.55121        5.60354       -0.90114
C         -2.11552       -0.72841        2.86843
H         -1.44014       -0.67192        3.74650
H         -2.60769       -1.71475        2.83525
H         -2.88966        0.05123        2.94548
C         -2.39906       -0.43752        0.24375
C         -2.84347        0.86251       -0.11990
C         -3.26269       -1.52066       -0.05344
C         -4.06349        1.06257       -0.76464
H         -2.20728        1.72643        0.09417
C         -4.48210       -1.32302       -0.70666
H         -2.95336       -2.53332        0.21302
C         -4.88550       -0.03195       -1.06072
H         -4.37587        2.07360       -1.03877
H         -5.12087       -2.17997       -0.93560
H         -5.84002        0.12289       -1.57072
78
IN0-3a-PhMe-1a	Energy: -2784229.3998552
P          1.54488        1.19132        0.58297
C          1.45527       -0.04118       -0.75822
C          2.70642       -0.74784       -0.74682
C          3.08965       -1.48727       -1.85879
H          4.02299       -2.05199       -1.84475
C          2.26781       -1.52483       -2.99600
H          2.56543       -2.12978       -3.85432
C          1.08364       -0.79096       -3.03737
H          0.46029       -0.80441       -3.93391
C          0.67751       -0.01532       -1.93903
H         -0.17683        0.64874       -2.04232
C          3.46241       -0.60531        0.51162
C          2.94709        0.38861        1.37146
C          3.49289        0.63803        2.62917
H          3.06186        1.39992        3.28295
C          4.59182       -0.12420        3.04039
H          5.03245        0.04201        4.02587
C          5.11995       -1.10963        2.19415
H          5.97259       -1.70521        2.52967
C          4.56386       -1.35800        0.93490
H          4.96616       -2.15157        0.30265
C          2.00832        2.77669       -0.17081
C          2.88163        2.82143       -1.27015
H          3.29318        1.89871       -1.68654
C          3.21021        4.05126       -1.84208
H          3.88619        4.08699       -2.69965
C          2.66717        5.23377       -1.32553
H          2.92203        6.19422       -1.78046
C          1.79583        5.18842       -0.23286
H          1.36759        6.11015        0.16808
C          1.46508        3.96201        0.34996
H          0.77475        3.91790        1.19454
Ni        -0.30880       -1.44831       -0.14132
O          0.38745        1.49581        1.55467
Al        -1.37712        1.38817        2.10138
C         -2.06373        3.21759        2.27676
Cl        -1.41546        0.22356        3.90355
H         -3.11168        3.21394        2.62419
H         -1.48363        3.78086        3.03010
H         -2.03658        3.78861        1.33378
P         -2.03084        0.09898        0.18208
C         -3.65412       -0.73714        0.40258
C         -3.82122       -2.07421        0.00764
C         -4.74925       -0.04745        0.95162
C         -5.05911       -2.70749        0.15315
H         -2.96661       -2.61917       -0.40051
C         -5.98630       -0.67981        1.09494
H         -4.63262        0.99341        1.26601
C         -6.14365       -2.01176        0.69550
H         -5.17394       -3.74988       -0.15536
H         -6.82892       -0.13293        1.52607
H         -7.11076       -2.50788        0.81217
C         -2.39288        1.31689       -1.16307
C         -1.62313        2.49058       -1.28828
C         -3.36428        1.05901       -2.14885
C         -1.80781        3.36887       -2.35887
H         -0.86344        2.73259       -0.54450
C         -3.55467        1.94160       -3.21555
H         -3.97927        0.15882       -2.07960
C         -2.77717        3.09927       -3.32926
H         -1.19141        4.26942       -2.42604
H         -4.31790        1.72019       -3.96665
H         -2.92838        3.78624       -4.16566
C         -0.85631       -2.39380        1.47476
H         -1.69592       -1.89704        1.98251
H          0.01316       -2.36461        2.15354
H         -1.11973       -3.44828        1.30431
C          0.65460       -3.03893       -0.49301
C          0.26226       -3.70359       -1.66911
C          1.72948       -3.58951        0.22647
C          0.94827       -4.83263       -2.13976
H         -0.58646       -3.32816       -2.25248
C          2.42468       -4.71186       -0.23528
H          2.04068       -3.12500        1.16680
C          2.04087       -5.33700       -1.42858
H          0.62519       -5.32027       -3.06507
H          3.26493       -5.10886        0.34381
H          2.57775       -6.21838       -1.79026
79
IN0-3a-PhH	Energy: -2737753.0552981
Ni        -0.02355       -1.03152       -0.27782
Al        -1.17242       -2.25349       -2.19635
C         -1.56334       -4.16555       -2.01153
Cl         0.52404       -1.74195       -3.48971
H         -0.65716       -4.73927       -1.75332
H         -2.31106       -4.33901       -1.21844
H         -1.96750       -4.58885       -2.94822
P         -2.05726       -0.32468       -0.55389
C         -2.52900        1.42691       -0.20228
C         -2.53849        1.88940        1.12508
C         -2.83219        2.32504       -1.23423
C         -2.83961        3.22125        1.41260
H         -2.31910        1.20234        1.94395
C         -3.13751        3.65874       -0.94582
H         -2.82365        1.98827       -2.27216
C         -3.14059        4.11133        0.37559
H         -2.83921        3.56438        2.45048
H         -3.36410        4.34822       -1.76273
H         -3.37463        5.15554        0.59839
C         -3.26768       -1.24215        0.49967
C         -2.84646       -2.36056        1.23402
C         -4.61938       -0.86130        0.55175
C         -3.75708       -3.09133        2.00421
H         -1.79624       -2.65815        1.18914
C         -5.52880       -1.58994        1.32085
H         -4.95973        0.01370       -0.00828
C         -5.09951       -2.70675        2.04860
H         -3.41460       -3.96229        2.56884
H         -6.57847       -1.28628        1.35339
H         -5.81344       -3.27524        2.65027
C          1.28712       -2.60220        0.25091
C          2.40073       -2.93678       -0.53906
C          1.32807       -2.85080        1.63661
C          3.55207       -3.45725        0.05521
H          2.35347       -2.76958       -1.61673
C          2.48592       -3.35739        2.22872
H          0.45178       -2.63218        2.25231
C          3.60106       -3.66516        1.43795
H          4.41986       -3.69554       -0.56491
H          2.51638       -3.52559        3.30857
H          4.50388       -4.07259        1.90023
H          0.22538       -2.61881       -0.27174
C         -2.52704       -0.77355       -2.26100
H         -2.09317       -0.03381       -2.95404
H         -3.60861       -0.87621       -2.43344
P          1.24620        0.75377        0.13332
C          3.06874        0.67628       -0.14431
C          3.73303        1.36573       -1.17090
C          3.81084       -0.16927        0.69882
C          5.11303        1.21550       -1.34467
H          3.17790        2.02573       -1.83958
C          5.18766       -0.31173        0.52699
H          3.30799       -0.72853        1.49092
C          5.84456        0.37994       -0.49648
H          5.61707        1.75925       -2.14800
H          5.74569       -0.97843        1.18917
H          6.92279        0.26475       -0.63437
C          0.72659        2.17273       -0.91865
C          0.50621        3.47707       -0.45594
C          0.51987        1.88338       -2.28092
C          0.11060        4.48144       -1.34493
H          0.62472        3.71403        0.60226
C          0.13972        2.89301       -3.16730
H          0.65771        0.86306       -2.65051
C         -0.06330        4.19651       -2.70157
H         -0.07104        5.49148       -0.96927
H         -0.00689        2.65484       -4.22402
H         -0.37036        4.98555       -3.39294
C          1.16962        1.33345        1.87919
C          2.00475        2.34003        2.39343
C          0.26229        0.69543        2.73882
C          1.90560        2.72160        3.73334
H          2.74194        2.81848        1.74392
C          0.16569        1.07308        4.08118
H         -0.36369       -0.10871        2.34365
C          0.98329        2.09199        4.57810
H          2.55561        3.50915        4.12340
H         -0.54523        0.56680        4.73925
H          0.91144        2.38965        5.62745
79
IN0-2b-PhH	Energy: -2737747.2296571
Ni         0.04048        0.96338       -0.96108
Al        -0.30986        3.38021       -1.67330
C         -1.56741        4.25741       -2.90523
Cl        -0.18199        4.34988        0.30615
H         -2.56088        4.38069       -2.44100
H         -1.21410        5.26243       -3.19491
H         -1.69991        3.67331       -3.83285
P         -1.62916       -0.31278       -0.10139
C         -1.38536       -1.54497        1.25561
C         -0.82609       -2.80951        0.99882
C         -1.68333       -1.19902        2.58453
C         -0.58389       -3.70736        2.04089
H         -0.58420       -3.10684       -0.02092
C         -1.43854       -2.09831        3.62468
H         -2.10625       -0.21984        2.81415
C         -0.89173       -3.35624        3.35834
H         -0.15222       -4.68612        1.81643
H         -1.67285       -1.80740        4.65146
H         -0.70291       -4.05855        4.17428
C         -2.38124       -1.29784       -1.47079
C         -2.20301       -0.82610       -2.78381
C         -3.11768       -2.47738       -1.26668
C         -2.75087       -1.51723       -3.86729
H         -1.63298        0.09084       -2.95098
C         -3.66255       -3.16821       -2.35278
H         -3.26028       -2.86708       -0.25690
C         -3.47998       -2.69124       -3.65476
H         -2.60419       -1.13618       -4.88101
H         -4.23260       -4.08466       -2.17946
H         -3.90572       -3.23430       -4.50243
C         -3.02094        0.69722        0.56005
C         -2.72473        1.97279        1.06108
C         -4.34224        0.22498        0.61445
C         -3.73339        2.76713        1.61359
H         -1.70959        2.36555        1.00620
C         -5.34907        1.02183        1.16442
H         -4.59292       -0.76191        0.22051
C         -5.04690        2.29356        1.66611
H         -3.48174        3.76357        1.98464
H         -6.37652        0.64997        1.19642
H         -5.83906        2.91632        2.08997
H         -1.18809        1.80649       -1.42358
C          1.17111        2.22104       -2.03416
H          1.20962        1.78204       -3.05158
H          2.19288        2.36518       -1.66450
P          1.78856       -0.04138       -0.11334
C          1.57211       -0.00924        1.71532
C          1.08386        1.20439        2.23812
C          1.84718       -1.07085        2.58695
C          0.90208        1.35462        3.61458
H          0.85097        2.04243        1.57304
C          1.65637       -0.91637        3.96303
H          2.18255       -2.03314        2.20053
C          1.19110        0.29531        4.48073
H          0.52692        2.30402        4.00460
H          1.85973       -1.75662        4.63117
H          1.04227        0.41021        5.55750
C          2.01791       -1.77896       -0.67445
C          3.04710       -2.60833       -0.19601
C          1.16870       -2.25976       -1.68274
C          3.18159       -3.91228       -0.67731
H          3.75731       -2.22818        0.54168
C          1.31059       -3.56099       -2.17374
H          0.38567       -1.61141       -2.07945
C          2.30956       -4.39341       -1.66196
H          3.97825       -4.55344       -0.29141
H          0.63628       -3.91954       -2.95534
H          2.42132       -5.41296       -2.03983
C          3.49818        0.61592       -0.34020
C          4.17653        1.32843        0.65855
C          4.11745        0.43155       -1.58946
C          5.45513        1.84230        0.41321
H          3.71313        1.48881        1.63322
C          5.39313        0.94118       -1.82933
H          3.59376       -0.10884       -2.38178
C          6.06672        1.64944       -0.82700
H          5.97251        2.39639        1.20053
H          5.86197        0.79079       -2.80510
H          7.06496        2.05231       -1.01611
69
IN0-2a-PhMe	Energy: -2246698.6179322
Ni        -0.57882        0.09614       -0.92305
P         -2.66526        0.04432       -1.72825
C         -1.89249       -1.62061       -1.52647
C         -1.50182       -2.17713       -0.28041
C         -1.51131       -2.32640       -2.70600
C         -0.82934       -3.41470       -0.22285
H         -1.82859       -1.72006        0.65589
C         -0.84839       -3.54268       -2.63586
H         -1.78018       -1.90566       -3.67889
C         -0.50982       -4.10002       -1.38644
H         -0.57054       -3.83176        0.75272
H         -0.59532       -4.07626       -3.55615
H          0.00853       -5.06050       -1.33711
C         -3.66915        0.21601       -0.16992
C         -5.06706        0.10256       -0.28534
C         -3.13382        0.49880        1.10108
C         -5.89652        0.23881        0.83198
H         -5.50953       -0.09819       -1.26543
C         -3.95897        0.63362        2.22023
H         -2.05503        0.60517        1.21743
C         -5.34486        0.50292        2.08977
H         -6.97968        0.14019        0.71904
H         -3.51274        0.84067        3.19683
H         -5.99329        0.61092        2.96328
C         -0.54388        1.93952       -1.29188
C         -0.72263        2.92845       -0.30908
C         -0.15555        2.36219       -2.57817
C         -0.47394        4.27870       -0.58172
H         -1.05802        2.64650        0.69267
C          0.10129        3.70970       -2.85451
H         -0.04623        1.62593       -3.38063
C         -0.04968        4.67601       -1.85337
H         -0.60990        5.02400        0.20773
H          0.41264        4.00759       -3.86052
H          0.14764        5.72994       -2.06667
P          1.29762       -0.09478        0.27194
C          2.50503       -1.36351       -0.28581
C          3.72190       -1.60019        0.37638
C          2.18559       -2.10588       -1.43020
C          4.59840       -2.57671       -0.09927
H          3.98597       -1.01441        1.26038
C          3.06554       -3.08246       -1.90688
H          1.23815       -1.91857       -1.93937
C          4.27081       -3.31945       -1.24156
H          5.54425       -2.75697        0.41807
H          2.80375       -3.65782       -2.79833
H          4.96141       -4.08097       -1.61325
C          2.36749        1.37308        0.56978
C          2.94637        1.66467        1.81597
C          2.64339        2.20815       -0.52521
C          3.78161        2.77636        1.96263
H          2.74346        1.02927        2.68039
C          3.47757        3.31708       -0.37535
H          2.18212        2.00853       -1.49288
C          4.04704        3.60548        0.86881
H          4.22416        2.99521        2.93796
H          3.66744        3.96614       -1.23341
H          4.69347        4.47893        0.98758
C          0.78618       -0.62244        1.96041
C          0.94064       -1.93968        2.41775
C          0.08490        0.29890        2.76089
C          0.39964       -2.32928        3.64761
H          1.48299       -2.66655        1.81028
C         -0.45023       -0.09133        3.98956
H         -0.03624        1.33032        2.42081
C         -0.29934       -1.40966        4.43450
H          0.52684       -3.35906        3.99152
H         -0.98987        0.63680        4.60049
H         -0.72352       -1.71740        5.39339
44
IN0-2a-PhMe-P	Energy: -2134104.9771422
P          0.72538        0.25225       -0.36111
C          1.81203        0.03503        1.08651
C          2.67753       -1.06861        0.90576
C          3.53977       -1.43925        1.94366
H          4.21321       -2.29188        1.82904
C          3.54590       -0.69808        3.13061
H          4.22508       -0.98216        3.93849
C          2.70149        0.40798        3.29102
H          2.73118        0.98691        4.21717
C          1.82005        0.77790        2.26755
H          1.16939        1.64990        2.37599
C          2.56481       -1.68900       -0.43347
C          1.61845       -1.05143       -1.26976
C          1.40469       -1.48611       -2.57754
H          0.67187       -0.98431       -3.21549
C          2.14761       -2.56630       -3.06884
H          2.00052       -2.90836       -4.09605
C          3.07783       -3.21030       -2.24298
H          3.64924       -4.05773       -2.63016
C          3.28823       -2.78038       -0.92830
H          4.02004       -3.29120       -0.29827
Ni        -1.52590       -0.07369       -0.08309
O          0.94936        1.67376       -1.04451
Al        -0.18841        3.09888       -0.92083
C         -0.07055        4.31112       -2.44899
Cl         0.12410        3.94310        1.06621
H          0.92952        4.77401       -2.51162
H         -0.25032        3.78404       -3.40258
H         -0.80568        5.13143       -2.37948
C         -1.87851        1.91767       -0.72840
H         -1.67096        1.20320       -1.55592
H         -2.92726        2.23347       -0.74379
H         -1.58847        1.65567        0.32919
C         -3.21108       -0.71518        0.21815
C         -4.59494       -0.64104        0.32408
C         -2.53326       -1.89728        0.46700
C         -5.28359       -1.80638        0.69520
H         -5.13867        0.28715        0.13054
C         -3.20242       -3.06774        0.83993
H         -1.40645       -1.91994        0.36907
C         -4.59734       -3.00312        0.94950
H         -6.37289       -1.78168        0.78960
H         -2.66378       -3.99749        1.03717
H         -5.15645       -3.89682        1.23738
78
IN0-2a-PhMe-1a	Energy: -2784234.4274045
P         -2.17372        0.05378       -0.27996
C         -0.65606        0.35083       -1.22805
C         -0.62046        1.73649       -1.60255
C          0.28424        2.16605       -2.55889
H          0.32734        3.21824       -2.84340
C          1.15690        1.23876       -3.16713
H          1.87197        1.58958       -3.91460
C          1.11319       -0.10612       -2.83453
H          1.76871       -0.82256       -3.33337
C          0.19988       -0.58541       -1.85730
H          0.02239       -1.66049       -1.77952
C         -1.61507        2.56419       -0.89352
C         -2.54588        1.81546       -0.13995
C         -3.55650        2.43212        0.59780
H         -4.26302        1.84107        1.18168
C         -3.63176        3.82898        0.59205
H         -4.40766        4.33236        1.17304
C         -2.70740        4.58220       -0.14460
H         -2.76666        5.67325       -0.12934
C         -1.70118        3.96009       -0.88902
H         -0.97114        4.55985       -1.43512
C         -3.36635       -0.78946       -1.35030
C         -3.62815       -0.30496       -2.64273
H         -3.11501        0.58762       -3.01124
C         -4.54432       -0.97046       -3.45721
H         -4.75094       -0.59573       -4.46253
C         -5.19656       -2.11746       -2.98661
H         -5.91347       -2.63675       -3.62756
C         -4.93308       -2.59982       -1.70154
H         -5.44160       -3.49470       -1.33509
C         -4.01689       -1.93866       -0.87773
H         -3.80360       -2.30922        0.12669
Ni         1.12969       -0.24906        0.02050
O         -2.07310       -0.73254        1.03194
Al        -2.44667       -1.01996        2.85402
C         -2.67290       -2.97894        2.98900
Cl        -0.57014       -0.34334        3.75822
H         -3.05450       -3.25500        3.98861
H         -3.39747       -3.38682        2.25857
H         -1.72522       -3.52748        2.85228
P          2.78030       -0.90906        1.34967
C          1.92516       -2.27222        0.44545
C          2.41546       -3.06667       -0.62853
C          0.56942       -2.45372        0.83405
C          1.58453       -3.96669       -1.28169
H          3.45675       -2.96744       -0.93945
C         -0.26135       -3.37233        0.16693
H          0.19304       -1.94939        1.72827
C          0.23529       -4.11590       -0.89768
H          1.98378       -4.57185       -2.10046
H         -1.29425       -3.48710        0.49886
H         -0.40730       -4.82671       -1.42315
C          4.34727       -0.68798        0.38627
C          5.54263       -0.63716        1.12469
C          4.42272       -0.52718       -1.01059
C          6.77433       -0.44684        0.48911
H          5.50654       -0.74736        2.21237
C          5.65008       -0.34129       -1.64856
H          3.50312       -0.53831       -1.59782
C          6.83189       -0.30057       -0.89921
H          7.69172       -0.41149        1.08263
H          5.68517       -0.21790       -2.73464
H          7.79330       -0.14996       -1.39718
C          1.70434        1.52040        0.39794
C          2.60199        2.28272       -0.36261
C          0.96063        2.17046        1.40151
C          2.71482        3.66652       -0.17233
H          3.22261        1.80154       -1.12095
C          1.06400        3.55370        1.58556
H          0.29571        1.59709        2.05312
C          1.93669        4.30998        0.79478
H          3.41995        4.24071       -0.78140
H          0.46312        4.03879        2.36040
H          2.02507        5.38947        0.94610
C         -3.98685        0.12954        3.31816
H         -3.72452        1.20068        3.35757
H         -4.83559        0.01044        2.61774
H         -4.37253       -0.13689        4.31879
69
IN0-2a-PhH	Energy: -2246698.6179322
Ni        -0.57882        0.09614       -0.92305
P         -2.66526        0.04432       -1.72825
C         -1.89249       -1.62061       -1.52647
C         -1.50182       -2.17713       -0.28041
C         -1.51131       -2.32640       -2.70600
C         -0.82934       -3.41470       -0.22285
H         -1.82859       -1.72006        0.65589
C         -0.84839       -3.54268       -2.63586
H         -1.78018       -1.90566       -3.67889
C         -0.50982       -4.10002       -1.38644
H         -0.57054       -3.83176        0.75272
H         -0.59532       -4.07626       -3.55615
H          0.00853       -5.06050       -1.33711
C         -3.66915        0.21601       -0.16992
C         -5.06706        0.10256       -0.28534
C         -3.13382        0.49880        1.10108
C         -5.89652        0.23881        0.83198
H         -5.50953       -0.09819       -1.26543
C         -3.95897        0.63362        2.22023
H         -2.05503        0.60517        1.21743
C         -5.34486        0.50292        2.08977
H         -6.97968        0.14019        0.71904
H         -3.51274        0.84067        3.19683
H         -5.99329        0.61092        2.96328
C         -0.54388        1.93952       -1.29188
C         -0.72263        2.92845       -0.30908
C         -0.15555        2.36219       -2.57817
C         -0.47394        4.27870       -0.58172
H         -1.05802        2.64650        0.69267
C          0.10129        3.70970       -2.85451
H         -0.04623        1.62593       -3.38063
C         -0.04968        4.67601       -1.85337
H         -0.60990        5.02400        0.20773
H          0.41264        4.00759       -3.86052
H          0.14764        5.72994       -2.06667
P          1.29762       -0.09478        0.27194
C          2.50503       -1.36351       -0.28581
C          3.72190       -1.60019        0.37638
C          2.18559       -2.10588       -1.43020
C          4.59840       -2.57671       -0.09927
H          3.98597       -1.01441        1.26038
C          3.06554       -3.08246       -1.90688
H          1.23815       -1.91857       -1.93937
C          4.27081       -3.31945       -1.24156
H          5.54425       -2.75697        0.41807
H          2.80375       -3.65782       -2.79833
H          4.96141       -4.08097       -1.61325
C          2.36749        1.37308        0.56978
C          2.94637        1.66467        1.81597
C          2.64339        2.20815       -0.52521
C          3.78161        2.77636        1.96263
H          2.74346        1.02927        2.68039
C          3.47757        3.31708       -0.37535
H          2.18212        2.00853       -1.49288
C          4.04704        3.60548        0.86881
H          4.22416        2.99521        2.93796
H          3.66744        3.96614       -1.23341
H          4.69347        4.47893        0.98758
C          0.78618       -0.62244        1.96041
C          0.94064       -1.93968        2.41775
C          0.08490        0.29890        2.76089
C          0.39964       -2.32928        3.64761
H          1.48299       -2.66655        1.81028
C         -0.45023       -0.09133        3.98956
H         -0.03624        1.33032        2.42081
C         -0.29934       -1.40966        4.43450
H          0.52684       -3.35906        3.99152
H         -0.98987        0.63680        4.60049
H         -0.72352       -1.71740        5.39339
69
IN0-2a-CH4	Energy: -2246691.5259520
Ni         0.05928       -0.01837        1.69569
P         -1.77394       -0.00892        0.30442
C         -2.61032       -0.17228        1.90725
C         -3.94832       -0.27698        2.30809
C         -1.51300       -0.12642        2.80282
C         -4.20862       -0.34887        3.67810
H         -4.76194       -0.30082        1.57696
C         -1.81823       -0.19586        4.17577
H          0.89504        0.02362        2.92050
C         -3.14652       -0.30685        4.59972
H         -5.23803       -0.43319        4.03747
H         -1.01403       -0.16448        4.91602
H         -3.37025       -0.36146        5.66994
C         -2.34076        1.52312       -0.52478
C         -3.45674        1.58696       -1.37559
C         -1.62121        2.69510       -0.24409
C         -3.84163        2.80750       -1.93687
H         -4.02268        0.68091       -1.60534
C         -2.01060        3.91415       -0.80212
H         -0.74356        2.63985        0.40410
C         -3.12013        3.97216       -1.65100
H         -4.71063        2.85016       -2.59885
H         -1.43549        4.81690       -0.58346
H         -3.42254        4.92482       -2.09379
C         -2.25223       -1.38868       -0.80006
C         -2.71748       -2.59655       -0.25321
C         -2.00473       -1.31868       -2.18273
C         -2.93170       -3.70798       -1.07375
H         -2.90826       -2.66553        0.82060
C         -2.22017       -2.43010       -2.99972
H         -1.64134       -0.38703       -2.62295
C         -2.68221       -3.62941       -2.44752
H         -3.29732       -4.64037       -0.63550
H         -2.02070       -2.36102       -4.07214
H         -2.84775       -4.50027       -3.08683
P          1.77247        0.00881        0.29644
C          3.50184        0.13833        0.91923
C          4.56109        0.65536        0.15353
C          3.76411       -0.35811        2.20532
C          5.86121        0.66478        0.66486
H          4.37102        1.06744       -0.84027
C          5.06704       -0.35541        2.71120
H          2.92997       -0.72910        2.80639
C          6.11732        0.15536        1.94267
H          6.67757        1.07373        0.06368
H          5.25957       -0.74522        3.71406
H          7.13522        0.16419        2.34122
C          1.82868       -1.49511       -0.77523
C          2.72956       -1.63471       -1.84471
C          0.92080       -2.53021       -0.50741
C          2.70951       -2.78383       -2.63698
H          3.44595       -0.84019       -2.06482
C          0.89983       -3.68043       -1.30153
H          0.21789       -2.42735        0.32118
C          1.79172       -3.80742       -2.36850
H          3.41197       -2.88203       -3.46879
H          0.17215       -4.46697       -1.09033
H          1.77424       -4.70355       -2.99434
C          1.62516        1.40112       -0.90106
C          1.99668        2.69553       -0.49573
C          0.98981        1.23583       -2.14217
C          1.74957        3.79498       -1.32081
H          2.48212        2.84397        0.47244
C          0.73760        2.33838       -2.96298
H          0.68820        0.23902       -2.46962
C          1.11629        3.62011       -2.55609
H          2.04763        4.79458       -0.99382
H          0.23526        2.19414       -3.92282
H          0.91354        4.48194       -3.19652
79
IN0-1b-PhH	Energy: -2737761.3456583
Ni        -0.06007        0.97296       -0.59347
Al        -1.45502        2.68803       -0.95058
C         -2.94512        2.91820       -2.20553
Cl        -1.43366        4.11015        0.69251
H         -3.89408        2.65799       -1.70593
H         -3.03549        3.96127       -2.55525
H         -2.85193        2.26864       -3.09300
P         -1.64450       -0.33570       -0.00936
C         -1.39502       -1.56799        1.36126
C         -0.31112       -2.45744        1.25541
C         -2.18313       -1.60866        2.52107
C         -0.02048       -3.35899        2.27765
H          0.32002       -2.44264        0.36599
C         -1.88463       -2.50608        3.55343
H         -3.03763       -0.93973        2.63041
C         -0.80347       -3.38131        3.43716
H          0.83319       -4.03297        2.17571
H         -2.50649       -2.51798        4.45251
H         -0.56761       -4.07683        4.24657
C         -2.01415       -1.43517       -1.45601
C         -1.81843       -0.91737       -2.74871
C         -2.46262       -2.75869       -1.31689
C         -2.06342       -1.70407       -3.87660
H         -1.46057        0.10836       -2.86384
C         -2.70285       -3.54720       -2.44638
H         -2.61979       -3.17915       -0.32166
C         -2.50322       -3.02356       -3.72790
H         -1.90439       -1.28575       -4.87369
H         -3.04855       -4.57693       -2.32315
H         -2.69041       -3.64275       -4.60905
C         -3.31403        0.35002        0.41907
C         -3.37970        1.34743        1.40957
C         -4.49281       -0.01897       -0.24787
C         -4.59250        1.96420        1.72188
H         -2.47186        1.67132        1.92345
C         -5.70574        0.60417        0.06214
H         -4.46728       -0.78566       -1.02405
C         -5.75985        1.59653        1.04527
H         -4.61661        2.74984        2.48064
H         -6.61301        0.31507       -0.47481
H         -6.70770        2.08838        1.27800
H          0.87571        2.00997       -2.60724
C          0.49983        2.61255       -1.76010
H         -0.02022        3.45653       -2.27959
H          1.35163        3.09721       -1.26026
P          1.96405        0.19251       -0.06639
C          2.09303       -0.37237        1.68565
C          1.16269        0.17397        2.58493
C          3.02432       -1.31074        2.15411
C          1.16624       -0.20385        3.92876
H          0.41610        0.88137        2.21329
C          3.02154       -1.69598        3.49741
H          3.74590       -1.76025        1.47009
C          2.09363       -1.14428        4.38654
H          0.42846        0.22093        4.61340
H          3.74480       -2.43604        3.85000
H          2.08761       -1.45443        5.43459
C          2.60251       -1.20501       -1.09204
C          3.95815       -1.57454       -1.15299
C          1.67287       -1.90959       -1.87387
C          4.36278       -2.64752       -1.95098
H          4.70368       -1.00901       -0.58903
C          2.07683       -2.98451       -2.67127
H          0.62636       -1.60288       -1.86510
C          3.42268       -3.35892       -2.70647
H          5.41898       -2.92709       -1.98823
H          1.33485       -3.51894       -3.26984
H          3.74396       -4.19656       -3.33103
C          3.33978        1.41724       -0.19096
C          3.82327        2.10968        0.93042
C          3.82928        1.76336       -1.46374
C          4.78110        3.11815        0.78258
H          3.45243        1.86215        1.92729
C          4.78944        2.76608       -1.60855
H          3.45927        1.24058       -2.34943
C          5.26861        3.44835       -0.48468
H          5.14846        3.64652        1.66620
H          5.16267        3.01888       -2.60445
H          6.01789        4.23592       -0.59798
69
IN0-1a	Energy: -2246699.5766224
Ni         0.33331        0.58904       -0.93361
P          2.98595        0.32705       -1.70707
C          1.94139        1.77660       -1.15009
C          1.44379        1.98281        0.18908
C          1.72835        2.83128       -2.09828
C          0.88983        3.24930        0.54258
H          1.79855        1.36130        1.01560
C          1.11844        4.02001       -1.73965
H          2.09273        2.69962       -3.12171
C          0.71373        4.24331       -0.39839
H          0.59513        3.41852        1.58173
H          0.98484        4.80652       -2.48722
H          0.27431        5.20252       -0.11278
C          3.76007       -0.28170       -0.14460
C          5.16097       -0.18751       -0.06670
C          3.06068       -0.79851        0.96228
C          5.84420       -0.58615        1.08655
H          5.72112        0.20271       -0.92116
C          3.74235       -1.20372        2.11182
H          1.97469       -0.88693        0.92813
C          5.13565       -1.09565        2.17821
H          6.93335       -0.50228        1.12904
H          3.17376       -1.59892        2.95615
H          5.66807       -1.41043        3.07971
C          1.53576       -0.82838       -1.98959
C          1.45508       -2.16691       -1.52504
C          0.56342       -0.40043       -2.94395
C          0.43723       -3.01480       -1.95292
H          2.20223       -2.54066       -0.82321
C         -0.44956       -1.27859       -3.37270
H          0.68453        0.54966       -3.47324
C         -0.52898       -2.57340       -2.87159
H          0.39555       -4.03894       -1.57156
H         -1.17686       -0.93186       -4.11096
H         -1.33426       -3.23938       -3.18808
P         -1.33991       -0.05528        0.26848
C         -2.44551        1.29053        0.88610
C         -3.41734        1.07966        1.87930
C         -2.33755        2.55409        0.28961
C         -4.25601        2.12221        2.27627
H         -3.51932        0.09379        2.34043
C         -3.18422        3.59686        0.68149
H         -1.57731        2.71827       -0.47629
C         -4.14061        3.38365        1.67700
H         -5.00767        1.95103        3.05141
H         -3.08832        4.57809        0.20953
H         -4.80051        4.19811        1.98741
C         -2.64016       -1.21816       -0.35851
C         -3.14870       -2.32347        0.33934
C         -3.17788       -0.90982       -1.61949
C         -4.15767       -3.11390       -0.22297
H         -2.76345       -2.57605        1.32880
C         -4.19464       -1.68760       -2.17391
H         -2.78580       -0.05234       -2.17203
C         -4.68239       -2.80064       -1.47955
H         -4.53892       -3.97638        0.33035
H         -4.60219       -1.43056       -3.15524
H         -5.47164       -3.41851       -1.91555
C         -0.69293       -0.85129        1.79954
C         -0.50033       -0.11495        2.98078
C         -0.20232       -2.16942        1.73946
C          0.13638       -0.69277        4.08341
H         -0.84994        0.91777        3.04193
C          0.42225       -2.74868        2.84562
H         -0.29799       -2.73993        0.81322
C          0.59090       -2.01344        4.02446
H          0.27622       -0.10532        4.99456
H          0.79031       -3.77593        2.78212
H          1.08334       -2.46535        4.88923
78
IN0-1a-PhMe	Energy: -2784257.3694268
P          2.43889       -0.35409        0.09053
C          1.37031       -0.74367       -1.31045
C          0.91932       -2.10467       -1.20247
C          0.04457       -2.62107       -2.18503
H         -0.33576       -3.64032       -2.10967
C         -0.37598       -1.78676       -3.25120
H         -1.07440       -2.17710       -3.99316
C          0.08730       -0.44953       -3.35764
H         -0.26694        0.18618       -4.17014
C          0.96450        0.08408       -2.38500
H          1.28588        1.12618       -2.42819
C          1.38172       -2.78394        0.02634
C          2.19066       -1.97176        0.85425
C          2.63952       -2.41005        2.09867
H          3.24406       -1.75570        2.73158
C          2.29379       -3.69764        2.52652
H          2.63262       -4.06011        3.49956
C          1.50728       -4.51809        1.70678
H          1.23900       -5.52136        2.04705
C          1.04881       -4.07104        0.46270
H          0.42077       -4.71868       -0.15219
C          4.15961       -0.19277       -0.45725
C          5.04732       -1.27905       -0.36691
H          4.71560       -2.23019        0.05461
C          6.36364       -1.14253       -0.81428
H          7.05189       -1.98772       -0.73699
C          6.79826        0.07200       -1.35327
H          7.82959        0.17772       -1.69934
C          5.91403        1.15188       -1.44901
H          6.25018        2.10269       -1.86920
C          4.59639        1.02772       -1.00502
H          3.91516        1.87771       -1.09038
Ni        -0.73780       -0.75743       -1.40269
O          2.00359        0.81752        0.98384
Al         1.92805        2.67271        1.22829
C          3.69136        3.20021        1.94085
C          0.28568        3.06541        2.22779
Cl         1.77019        3.32092       -0.91537
H          4.53099        2.85752        1.31111
H          3.77854        4.29859        2.02385
H          3.85799        2.79076        2.95450
H          0.18275        4.14829        2.42141
H          0.27777        2.55581        3.20783
H         -0.62103        2.74366        1.69272
P         -2.32901       -0.04363       -0.18649
C         -1.99527       -0.04521        1.63307
C         -1.05432       -0.96911        2.11252
C         -2.59392        0.84663        2.53693
C         -0.72680       -1.01662        3.46892
H         -0.56643       -1.64330        1.40693
C         -2.26552        0.80131        3.89462
H         -3.30289        1.59582        2.17803
C         -1.33320       -0.12960        4.36380
H          0.01516       -1.73843        3.81990
H         -2.72781        1.50962        4.58676
H         -1.06990       -0.15354        5.42448
C         -3.94337       -0.93579       -0.33526
C         -4.29718       -1.38789       -1.61815
C         -4.81679       -1.18128        0.73530
C         -5.50735       -2.04979       -1.83267
H         -3.60516       -1.21710       -2.44827
C         -6.02442       -1.85577        0.52246
H         -4.55496       -0.84886        1.74196
C         -6.37475       -2.28716       -0.76005
H         -5.77229       -2.38938       -2.83762
H         -6.69466       -2.04382        1.36553
H         -7.31936       -2.81245       -0.92370
C         -2.80126        1.71283       -0.50336
C         -1.75071        2.58501       -0.82939
C         -4.10856        2.21648       -0.41411
C         -1.99080        3.94453       -1.03254
H         -0.73229        2.20298       -0.91697
C         -4.35123        3.57663       -0.63531
H         -4.93986        1.54920       -0.17411
C         -3.29454        4.44276       -0.93801
H         -1.14730        4.60031       -1.26110
H         -5.37231        3.96190       -0.56745
H         -3.48949        5.50586       -1.10272
20
cod	Energy: -195718.7679701
C          1.21451       -1.23615       -0.49529
C         -0.00885       -1.70828       -0.21276
C         -1.08279       -1.10551        0.66607
C         -1.91887       -0.01292       -0.02923
C         -1.21451        1.23615       -0.49529
C          0.00885        1.70828       -0.21276
C          1.08280        1.10551        0.66606
C          1.91887        0.01291       -0.02923
H          1.82365       -1.84763       -1.17354
H         -0.29086       -2.64626       -0.70690
H         -1.77409       -1.90821        0.97046
H         -0.66100       -0.71364        1.60166
H         -2.41975       -0.45974       -0.90814
H         -2.74683        0.28524        0.64374
H         -1.82366        1.84763       -1.17353
H          0.29085        2.64627       -0.70689
H          0.66101        0.71365        1.60166
H          1.77410        1.90821        0.97044
H          2.41976        0.45973       -0.90814
H          2.74682       -0.28525        0.64375
71
3a	Energy: -1433474.3377369
P          0.50736       -0.69421       -0.20753
C         -0.30952        0.60933       -1.17073
C         -1.65455        0.76697       -1.07472
C         -2.55044       -0.24002       -0.42027
C         -2.39996       -0.72843        0.90585
C         -3.32060       -1.68490        1.38266
H         -3.18978       -2.07305        2.39492
C         -4.35825       -2.16841        0.59259
H         -5.04044       -2.92439        0.98853
C         -4.51013       -1.68603       -0.71072
H         -5.31330       -2.05859       -1.35094
C         -3.62333       -0.72941       -1.19394
H         -3.74381       -0.36603       -2.21668
C         -1.33032       -0.29126        1.84606
C          0.04037       -0.30248        1.49600
C          1.02825        0.08089        2.41384
H          2.07779        0.11321        2.11463
C          0.66158        0.46364        3.70585
H          1.43345        0.76514        4.41744
C         -0.68661        0.47167        4.07270
H         -0.97947        0.78123        5.07914
C         -1.66951        0.09807        3.15315
H         -2.72268        0.12669        3.44177
C         -0.06314       -2.36239       -0.62370
C          0.30882       -3.40937        0.23589
H          0.87683       -3.19908        1.14589
C         -0.04181       -4.72262       -0.08020
H          0.24877       -5.53749        0.58699
C         -0.75986       -4.99306       -1.25069
H         -1.03527       -6.02209       -1.49505
C         -1.12220       -3.95146       -2.11051
H         -1.68040       -4.16369       -3.02544
C         -0.77213       -2.63529       -1.80129
H         -1.05845       -1.81890       -2.46730
C          0.66569        1.56404       -1.82727
C          1.26997        2.58746       -0.84728
H          0.17501        2.08767       -2.66217
H          1.48971        0.98007       -2.26676
C          2.34738        3.46220       -1.49004
H          0.46078        3.21848       -0.43712
H          1.71981        2.05660        0.00667
C          2.98408        4.43420       -0.49693
H          3.13033        2.80530       -1.90723
H          1.91476        4.01364       -2.34589
H          3.74293        5.06776       -0.98340
H          2.22837        5.10113       -0.04708
H          3.47790        3.87708        0.31469
C         -2.35668        2.00486       -1.59445
C         -2.79108        2.92090       -0.43469
H         -3.25194        1.72487       -2.17383
H         -1.70657        2.56952       -2.27653
C         -3.50549        4.18872       -0.90763
H         -3.44983        2.35690        0.24918
H         -1.90106        3.19457        0.15837
C         -3.93173        5.09802        0.24526
H         -2.84168        4.74465       -1.59436
H         -4.39025        3.90517       -1.50646
H         -4.44219        6.00331       -0.11971
H         -4.62228        4.57660        0.92922
H         -3.06076        5.42117        0.83951
O          2.02390       -0.60121       -0.39641
Al         3.88349       -0.66115       -0.27478
C          4.51847       -0.35914       -2.11660
C          4.24400       -2.34609        0.69172
Cl         4.25944        1.09551        1.02041
H          5.62047       -0.31805       -2.17870
H          4.18701       -1.16037       -2.80266
H          4.14212        0.59640       -2.52468
H          3.74135       -2.35991        1.67664
H          3.87843       -3.22373        0.12634
H          5.31918       -2.51150        0.88220
28
2a	Energy: -245790.0789720
C         -0.60661       -1.25934        0.00024
C          0.60658       -1.25928       -0.00011
C         -2.07000       -1.23411        0.00052
C         -2.66412        0.18680        0.00005
H         -2.44654       -1.78563        0.88183
H         -2.44678       -1.78631       -0.88028
C         -4.19432        0.19245        0.00015
H         -2.28767        0.73465        0.88175
H         -2.28780        0.73401       -0.88210
C         -4.78992        1.60075       -0.00044
H         -4.56002       -0.36600       -0.88103
H         -4.55989       -0.36521        0.88189
H         -5.89137        1.57631       -0.00032
H         -4.46772        2.16973        0.88785
H         -4.46789        2.16892       -0.88930
C          2.06994       -1.23404       -0.00060
C          2.66411        0.18685        0.00028
H          2.44633       -1.78522       -0.88219
H          2.44688       -1.78656        0.87992
C          4.19431        0.19242       -0.00041
H          2.28737        0.73510       -0.88105
H          2.28814        0.73369        0.88281
C          4.79000        1.60068        0.00038
H          4.56029       -0.36632        0.88047
H          4.55952       -0.36499       -0.88245
H          5.89145        1.57614       -0.00013
H          4.46752        2.16994       -0.88762
H          4.46832        2.16860        0.88953
33
1a	Energy: -696589.5859926
P          0.35835       -0.00031        1.14501
O          0.69820       -0.00101        2.60808
C         -0.73574        1.30602        0.47803
C         -1.82704        0.74234       -0.21864
C         -2.77262        1.58765       -0.81004
H         -3.62268        1.17408       -1.35761
C         -2.62682        2.97455       -0.69153
H         -3.36717        3.63465       -1.15071
C         -1.54811        3.52527        0.01137
H         -1.45248        4.61009        0.10118
C         -0.59370        2.68650        0.60071
H          0.25094        3.10750        1.15252
C         -1.82736       -0.74174       -0.21881
C         -0.73622       -1.30604        0.47755
C         -0.59468       -2.68658        0.59997
H          0.24996       -3.10799        1.15145
C         -1.54957       -3.52483        0.01064
H         -1.45443       -4.60972        0.10023
C         -2.62819       -2.97352       -0.69193
H         -3.36891       -3.63323       -1.15107
C         -2.77344       -1.58654       -0.81017
H         -3.62340       -1.17256       -1.35757
C          1.85751       -0.00007        0.09803
C          3.09713       -0.00058        0.75154
H          3.11491       -0.00091        1.84428
C          4.27833       -0.00067        0.00229
H          5.24562       -0.00096        0.51146
C          4.22159       -0.00034       -1.39454
H          5.14546       -0.00049       -1.97898
C          2.98251        0.00016       -2.04811
H          2.93947        0.00041       -3.14029
C          1.80112        0.00029       -1.30465
H          0.83375        0.00078       -1.81504
43
1a'	Energy: -1187652.9828006
P         -0.08811        0.26868       -0.32281
C         -0.52523       -0.81902        1.06042
C         -1.88365       -1.19894        0.95530
C         -2.42950       -2.04211        1.92681
H         -3.47536       -2.35147        1.87005
C         -1.62066       -2.49748        2.97524
H         -2.04641       -3.16172        3.73143
C         -0.27579       -2.11995        3.06285
H          0.34444       -2.49413        3.88037
C          0.28538       -1.27048        2.10104
H          1.34057       -0.99044        2.14187
C         -2.57362       -0.63845       -0.23247
C         -1.74640        0.17623       -1.03808
C         -2.21768        0.77154       -2.20656
H         -1.55927        1.39249       -2.81906
C         -3.54921        0.55689       -2.58268
H         -3.93816        1.01076       -3.49693
C         -4.38087       -0.24239       -1.78860
H         -5.41910       -0.40486       -2.08855
C         -3.90284       -0.84121       -0.61689
H         -4.56608       -1.46437       -0.01336
C          0.24298        1.95227        0.24585
C          1.57564        2.37642        0.37763
H          2.39642        1.69572        0.14126
C          1.83982        3.66625        0.84587
H          2.87562        3.99721        0.95181
C          0.78885        4.52668        1.17804
H          1.00320        5.53523        1.54078
C         -0.53808        4.10081        1.04737
H         -1.35931        4.77407        1.30470
C         -0.81512        2.81445        0.58219
H         -1.85186        2.48578        0.47486
O          1.03634       -0.21017       -1.25733
Al         2.49903       -1.40090       -1.22635
C          3.54278       -0.98247       -2.83968
C          1.72222       -3.18956       -0.92203
Cl         3.50538       -0.66890        0.62019
H          2.98287       -1.21584       -3.76363
H          3.81983        0.08559       -2.88416
H          4.48264       -1.56165       -2.87839
H          2.50439       -3.96326       -0.82108
H          1.11238       -3.23001       -0.00223
H          1.07095       -3.50164       -1.75938
68
1a''	Energy: -1834148.0096015
P          2.16067       -0.17443       -0.30924
C          3.59753       -0.68815       -1.29529
C          4.72277       -0.85959       -0.45450
C          5.94461       -1.24325       -1.02156
H          6.82651       -1.38588       -0.39304
C          6.02978       -1.44597       -2.40187
H          6.98246       -1.75003       -2.84284
C          4.90876       -1.27007       -3.22627
H          4.98992       -1.44150       -4.30200
C          3.68074       -0.89262       -2.67309
H          2.79241       -0.78752       -3.30067
C          4.44076       -0.60422        0.97525
C          3.10684       -0.20251        1.22846
C          2.66477        0.09320        2.51770
H          1.63216        0.39949        2.69101
C          3.56532       -0.01721        3.58229
H          3.23622        0.20741        4.59968
C          4.88708       -0.42106        3.34582
H          5.58321       -0.51016        4.18369
C          5.32951       -0.71328        2.05099
H          6.36332       -1.02462        1.88562
C          1.70849        1.53701       -0.69500
C          2.48519        2.61558       -0.23645
H          3.36602        2.43418        0.38452
C          2.12410        3.92198       -0.56924
H          2.72472        4.76006       -0.20684
C          0.99394        4.15722       -1.36207
H          0.70878        5.18145       -1.61578
C          0.22368        3.08529       -1.82033
H         -0.67014        3.26594       -2.42017
C          0.57296        1.77453       -1.48680
H         -0.04460        0.93994       -1.82201
O          0.92232       -1.07696       -0.39829
Al        -0.09298       -2.18095       -1.67577
O         -1.59795       -0.96003       -1.48094
P         -2.48606       -0.33355       -0.37128
C         -2.79692        1.43198       -0.59950
C         -1.75797       -0.06913        1.26952
C         -4.06966       -1.20216       -0.23704
C         -2.31548        2.16695        0.51120
C         -3.36302        2.07152       -1.70401
C         -1.74930        1.31569        1.57653
C         -1.28163       -1.01913        2.17628
C         -5.21318       -0.52066        0.21747
C         -4.14568       -2.56500       -0.56801
C         -2.41400        3.56313        0.49522
C         -3.46326        3.46656       -1.70279
H         -3.72119        1.48870       -2.55654
C         -1.24375        1.73597        2.81255
H         -1.26246       -2.07585        1.90006
C         -0.80280       -0.58279        3.41525
H         -5.15691        0.54015        0.47385
C         -6.42660       -1.19974        0.33557
C         -5.36527       -3.23586       -0.44108
H         -3.25169       -3.10013       -0.89298
H         -2.04088        4.15327        1.33498
C         -2.98774        4.20379       -0.60693
H         -3.90848        3.98293       -2.55653
C         -0.78165        0.78546        3.72825
H         -1.22173        2.79771        3.06840
H         -0.42894       -1.31316        4.13656
H         -7.31510       -0.66747        0.68430
C         -6.50328       -2.55804        0.00596
H         -5.42190       -4.29735       -0.69412
H         -3.06340        5.29403       -0.61588
H         -0.39718        1.11448        4.69725
H         -7.45459       -3.08850        0.09887
Cl        -0.83445       -3.67897       -0.10281
