3
H2ODFTfreq2
O        0.000000    0.000000    0.117417
H        0.000000    0.770782   -0.469667
H        0.000000   -0.770782   -0.469667
48
Ph2CHCHPh2-opt
C        0.027157    0.661370   -0.418126
H       -0.021779    0.371054   -1.474816
C        0.027246   -0.661449    0.418184
H       -0.021700   -0.371154    1.474879
C        1.281370   -1.521394    0.249590
C        1.689439   -2.332201    1.318804
C        2.018925   -1.581051   -0.940107
C        2.793706   -3.175653    1.207381
H        1.126242   -2.305517    2.249449
C        3.124804   -2.425890   -1.057618
H        1.746923   -0.953237   -1.783155
C        3.517101   -3.227054    0.014265
H        3.089371   -3.791855    2.052679
H        3.683520   -2.450446   -1.989732
H        4.380035   -3.881271   -0.076785
C       -1.233316    1.487618   -0.143128
C       -1.394143    2.195373    1.056470
C       -2.262103    1.547446   -1.090819
C       -2.552854    2.930727    1.304514
H       -0.598337    2.187936    1.796564
C       -3.422055    2.285602   -0.848778
H       -2.159125    1.000886   -2.025146
C       -3.572812    2.979200    0.351822
H       -2.655340    3.473804    2.240694
H       -4.207135    2.316285   -1.599950
H       -4.473947    3.555910    0.542854
C       -1.233145   -1.487826    0.143197
C       -2.261951   -1.547692    1.090860
C       -1.393927   -2.195558   -1.056425
C       -3.421871   -2.285896    0.848786
H       -2.159025   -1.001137    2.025195
C       -2.552595   -2.930964   -1.304494
H       -0.598109   -2.188056   -1.796505
C       -3.572568   -2.979495   -0.351814
H       -4.206969   -2.316611    1.599940
H       -2.655049   -3.474038   -2.240679
H       -4.473681   -3.556228   -0.542881
C        1.281184    1.521491   -0.249578
C        1.688986    2.332490   -1.318750
C        2.018892    1.581106    0.940022
C        2.793138    3.176099   -1.207374
H        1.125664    2.305838   -2.249318
C        3.124656    2.426107    1.057486
H        1.747119    0.953137    1.783026
C        3.516686    3.227463   -0.014349
H        3.088596    3.792443   -2.052641
H        3.683497    2.450639    1.989527
H        4.379530    3.881803    0.076673
26
Ph2CHOH
C       -0.004738    0.961445   -0.875645
H        0.030399    0.864334   -1.973903
C        1.262009    0.325189   -0.314368
C        2.159073   -0.346651   -1.150307
C        1.553767    0.426529    1.053676
C        3.323247   -0.920791   -0.632050
H        1.948044   -0.419152   -2.215439
C        2.716288   -0.139592    1.571490
H        0.861309    0.952672    1.704827
C        3.603894   -0.817829    0.729814
H        4.010640   -1.441051   -1.293986
H        2.931361   -0.055746    2.633655
H        4.509643   -1.260596    1.135594
C       -1.273862    0.271326   -0.388190
C       -2.223355    0.948590    0.382301
C       -1.502566   -1.069833   -0.723739
C       -3.379642    0.292575    0.813396
H       -2.054924    1.989142    0.634179
C       -2.656018   -1.723160   -0.294818
H       -0.768336   -1.608336   -1.318910
C       -3.600485   -1.042686    0.478276
H       -4.110006    0.831657    1.411642
H       -2.817769   -2.763954   -0.563427
H       -4.500840   -1.550729    0.813699
O       -0.085629    2.341980   -0.519622
H        0.779834    2.735242   -0.709989
24
Ph2CH-rad
C        0.000090   -1.038231    0.001050
C        1.303316   -0.437897    0.021088
C        1.567713    0.907561    0.391630
C        2.424506   -1.250032   -0.300467
C        2.864583    1.407688    0.399839
H        0.753720    1.542709    0.721115
C        3.715938   -0.742333   -0.296093
H        2.253825   -2.289896   -0.569303
C        3.947146    0.595016    0.047228
H        3.036263    2.438973    0.697714
H        4.549443   -1.388756   -0.558571
H        4.957802    0.993358    0.054001
C       -1.303183   -0.437748   -0.020567
C       -2.424783   -1.249976    0.300274
C       -1.567476    0.907764   -0.390680
C       -3.716163   -0.742397    0.294989
H       -2.254160   -2.289831    0.569159
C       -2.864465    1.407816   -0.399864
H       -0.753368    1.543356   -0.719013
C       -3.947224    0.595066   -0.048400
H       -4.549864   -1.388886    0.556668
H       -3.035850    2.439232   -0.697471
H       -4.957880    0.993395   -0.055771
H        0.000078   -2.127443    0.001302
28
salimin-VO2-b
C        3.797059    0.388217   -0.384867
C        2.394060    0.174574   -0.297753
C        1.948089   -1.152130    0.016158
C        2.899425   -2.174517    0.226847
C        4.261205   -1.936169    0.145826
C        4.702617   -0.636216   -0.165954
H        4.126008    1.394521   -0.627541
H        2.534549   -3.174774    0.459114
H        4.975403   -2.737048    0.318645
H        5.769620   -0.431220   -0.235642
O        1.591622    1.171272   -0.547184
C        0.548796   -1.485758    0.068503
H        0.321421   -2.549235    0.221437
N       -0.405921   -0.623192   -0.062030
V       -0.154722    1.698532    0.120206
O       -0.041900    1.721884    1.730259
O       -0.119204    3.215987   -0.428768
C       -1.764484   -0.952481   -0.066297
C       -2.342615   -2.228370    0.007727
C       -2.587353    0.205141   -0.185303
C       -3.728011   -2.374858   -0.010361
H       -1.711843   -3.111602    0.080718
C       -3.990119    0.035017   -0.196421
C       -4.544688   -1.237146   -0.110939
H       -4.171595   -3.365582    0.053849
H       -4.611331    0.922177   -0.280781
H       -5.627253   -1.351580   -0.124995
O       -2.026619    1.384434   -0.314097
53
salimin-VO2-H-COHPh2-MR13-US-mod140
C        0.368012    3.442929   -0.367476
C        1.156083    2.263768   -0.297885
C        2.557316    2.411892   -0.039482
C        3.102000    3.706455    0.130675
C        2.312266    4.839651    0.067067
C        0.933474    4.692929   -0.185525
H       -0.692292    3.323059   -0.562535
H        4.171719    3.794741    0.317170
H        2.746552    5.825764    0.208229
H        0.299165    5.575674   -0.238872
O        0.584610    1.107874   -0.510960
C        3.440586    1.281825   -0.012519
H        4.507835    1.518217    0.063149
N        3.062308    0.042270   -0.091184
V        0.977200   -0.680457    0.105035
O        0.797342   -0.679244    1.713618
O       -0.496536   -1.350666   -0.532857
C        3.959035   -1.038744   -0.138534
C        5.358049   -0.999832   -0.063140
C        3.278884   -2.278610   -0.294658
C        6.094277   -2.181237   -0.125586
H        5.878894   -0.052186    0.052107
C        4.041966   -3.464749   -0.352295
C        5.428938   -3.408877   -0.270063
H        7.178790   -2.149119   -0.058428
H        3.514963   -4.407450   -0.467388
H        6.005767   -4.330534   -0.318604
O        1.968752   -2.274492   -0.406976
H       -1.500234   -0.861945   -0.235558
C       -2.636764   -0.469723    0.549144
C       -3.581991   -1.559486    0.185864
C       -4.763651   -1.373303   -0.558131
C       -3.264617   -2.874894    0.590867
C       -5.582985   -2.452137   -0.891487
H       -5.054714   -0.373018   -0.861310
C       -4.083715   -3.947930    0.255140
H       -2.359413   -3.030063    1.166299
C       -5.249996   -3.747731   -0.491535
H       -6.494476   -2.274423   -1.459434
H       -3.808818   -4.950991    0.575162
H       -5.889043   -4.587992   -0.754099
C       -2.962894    0.943376    0.217772
C       -2.999875    1.922921    1.227943
C       -3.211210    1.358226   -1.107196
C       -3.309131    3.250264    0.932983
H       -2.787582    1.615027    2.245986
C       -3.524248    2.683665   -1.400043
H       -3.132159    0.632817   -1.912218
C       -3.581978    3.640869   -0.380639
H       -3.337900    3.984844    1.735473
H       -3.708948    2.975550   -2.431860
H       -3.823171    4.676265   -0.610591
O       -2.122585   -0.660481    1.842814
H       -1.146340   -0.542640    1.837148
53
salimin-VO2-H-COHPh2-MR13-US-MR1d-TS1
C        0.219922    2.832272   -2.206191
C        1.070774    1.890867   -1.573390
C        2.281963    2.378409   -0.979573
C        2.587566    3.758540   -1.064026
C        1.737009    4.656122   -1.682690
C        0.541945    4.178410   -2.254899
H       -0.696015    2.453082   -2.649338
H        3.518308    4.107043   -0.618548
H        1.985567    5.712964   -1.725973
H       -0.137847    4.873328   -2.743455
O        0.739815    0.623400   -1.596010
C        3.227510    1.500748   -0.357682
H        4.192114    1.946511   -0.096947
N        3.028222    0.233571   -0.113322
V        1.224744   -0.854205   -0.434601
O        0.397012   -0.664876    1.043376
O        0.210124   -1.906949   -1.542357
C        4.019904   -0.610543    0.423488
C        5.239238   -0.238467    1.002879
C        3.654787   -1.981190    0.323497
C        6.108214   -1.218205    1.482775
H        5.505924    0.810898    1.102201
C        4.546274   -2.956364    0.810251
C        5.757526   -2.572163    1.379852
H        7.048823   -0.928659    1.944260
H        4.259877   -4.000790    0.729260
H        6.437252   -3.334020    1.756186
O        2.501109   -2.284047   -0.245877
H       -0.365089   -1.323377   -2.068000
C       -2.908264   -0.803411    0.944533
C       -3.771313   -1.402249   -0.083605
C       -5.154334   -1.134030   -0.217712
C       -3.203013   -2.370406   -0.949107
C       -5.921508   -1.778778   -1.184924
H       -5.635344   -0.443877    0.468183
C       -3.974233   -2.999352   -1.920390
H       -2.144215   -2.590185   -0.852467
C       -5.338944   -2.710614   -2.050855
H       -6.985938   -1.561499   -1.255598
H       -3.507039   -3.724192   -2.584281
H       -5.939665   -3.209990   -2.807836
C       -3.156462    0.510259    1.546052
C       -2.511213    0.823753    2.768941
C       -3.951495    1.523780    0.955358
C       -2.683437    2.058807    3.380822
H       -1.879084    0.065372    3.218061
C       -4.115626    2.760874    1.571285
H       -4.409872    1.348266   -0.012049
C       -3.492718    3.039936    2.793365
H       -2.180644    2.263808    4.324051
H       -4.723236    3.522131    1.085359
H       -3.623300    4.008043    3.271206
O       -1.887649   -1.493502    1.333949
H       -0.630973   -0.997385    1.211813
54
salimin-VO2-H-COHPh2-MR13-US-MR1e-opt
C       -2.034895    3.698551    0.469597
C       -2.332593    2.310192    0.360214
C       -3.269662    1.915842   -0.655537
C       -3.853051    2.902037   -1.486276
C       -3.537333    4.242628   -1.362400
C       -2.616725    4.632745   -0.368870
H       -1.326979    3.990562    1.239630
H       -4.567602    2.579204   -2.242564
H       -3.991451    4.981841   -2.016385
H       -2.360132    5.684561   -0.256612
O       -1.781139    1.475126    1.189230
C       -3.687621    0.553174   -0.820841
H       -4.502492    0.399168   -1.535404
N       -3.197883   -0.475047   -0.191345
V       -1.422118   -0.462653    1.016408
O       -0.160457   -0.582620   -0.013036
O       -0.893910   -0.384146    2.778322
C       -3.692627   -1.786525   -0.344262
C       -4.714956   -2.215586   -1.201249
C       -3.026018   -2.711368    0.512550
C       -5.084917   -3.558364   -1.232324
H       -5.223622   -1.509083   -1.852939
C       -3.416177   -4.069463    0.460751
C       -4.429928   -4.478044   -0.397312
H       -5.873679   -3.889146   -1.903102
H       -2.903108   -4.771347    1.111761
H       -4.719360   -5.527024   -0.422640
O       -2.097769   -2.272472    1.328127
H       -0.731437    0.551434    2.988922
C        3.389169   -0.372623   -0.356761
C        4.675809   -1.033625   -0.417402
C        5.898035   -0.353521   -0.661905
C        4.737375   -2.448241   -0.295246
C        7.103454   -1.042296   -0.738284
H        5.888691    0.718192   -0.827951
C        5.947405   -3.125767   -0.371143
H        3.812800   -2.989072   -0.129659
C        7.145965   -2.433272   -0.586227
H        8.020000   -0.489092   -0.934296
H        5.959453   -4.208139   -0.259042
H        8.091302   -2.967261   -0.644403
C        3.173891    1.044296   -0.121032
C        2.002810    1.682084   -0.603910
C        4.080516    1.836050    0.630347
C        1.773202    3.034242   -0.374825
H        1.268879    1.104190   -1.153050
C        3.844809    3.188654    0.850276
H        4.952558    1.369255    1.075591
C        2.693998    3.803710    0.344401
H        0.860203    3.487317   -0.752743
H        4.555961    3.764345    1.439407
H        2.510184    4.860470    0.522477
O        2.345951   -1.187976   -0.605196
H        1.452701   -0.850381   -0.298532
53
salimin-VOH-OCHPh2-trip-a-MR2-TS
C       -3.000784   -3.194581    0.505862
C       -2.661409   -1.818946    0.389662
C       -3.358775   -1.051065   -0.606047
C       -4.351854   -1.677444   -1.394619
C       -4.657109   -3.020550   -1.261021
C       -3.964902   -3.778729   -0.297523
H       -2.467278   -3.769889    1.257051
H       -4.878866   -1.071109   -2.130612
H       -5.416475   -3.481041   -1.887359
H       -4.191722   -4.836667   -0.178231
O       -1.778231   -1.316733    1.210831
C       -3.135691    0.358779   -0.785205
H       -3.866773    0.878594   -1.414753
N       -2.169934    1.032522   -0.235376
V       -0.607818    0.245687    1.028131
O        0.222435   -0.246740    2.655970
C       -2.038557    2.430588   -0.346412
C       -2.672192    3.269778   -1.270633
C       -1.144130    2.964569    0.627997
C       -2.442823    4.645352   -1.240700
H       -3.326911    2.850137   -2.031082
C       -0.933001    4.359738    0.643725
C       -1.576403    5.181692   -0.277254
H       -2.924608    5.292986   -1.968956
H       -0.255610    4.765148    1.390173
H       -1.396447    6.255007   -0.253461
O       -0.568389    2.148126    1.489488
O        0.617022   -0.036228   -0.098812
C        2.355238   -0.553842    0.488598
H        2.057630   -0.431252    1.529347
H       -0.056476   -1.157392    2.849103
C        3.212845    0.521578   -0.032663
C        2.916730    1.857778    0.326685
C        4.360611    0.298165   -0.821127
C        3.721001    2.909904   -0.098504
H        2.032790    2.055659    0.925899
C        5.166066    1.356726   -1.241850
H        4.640963   -0.717381   -1.081250
C        4.851585    2.670780   -0.889006
H        3.461046    3.927733    0.184636
H        6.049584    1.149906   -1.843252
H        5.478098    3.496093   -1.220345
C        2.454110   -1.949571    0.068681
C        2.272297   -2.968939    1.029786
C        2.651742   -2.348029   -1.273028
C        2.335306   -4.314572    0.680270
H        2.072535   -2.679372    2.058432
C        2.711258   -3.695016   -1.620918
H        2.727080   -1.587662   -2.043828
C        2.564870   -4.689964   -0.648072
H        2.199855   -5.076367    1.445503
H        2.860295   -3.973086   -2.662541
H        2.611764   -5.740978   -0.923783
53
salimin-VOH-OCHPh2-trip-a
C        1.960891    3.932644   -0.013638
C        2.003888    2.513726    0.061732
C        2.664837    1.821282   -1.010982
C        3.243777    2.563452   -2.063147
C        3.177374    3.946675   -2.114219
C        2.524812    4.627429   -1.071102
H        1.460253    4.451916    0.798748
H        3.752845    2.015367   -2.855583
H        3.622615    4.493230   -2.941350
H        2.462991    5.714230   -1.090368
O        1.481016    1.924539    1.104490
C        2.835533    0.386738   -1.013087
H        3.545847   -0.004265   -1.753390
N        2.252437   -0.416027   -0.184499
V        0.736160    0.129121    1.364422
O       -0.210160    0.652794    2.921779
C        2.519814   -1.791492   -0.100646
C        3.171191   -2.593032   -1.047015
C        2.044250   -2.353721    1.121466
C        3.370988   -3.950523   -0.798281
H        3.504715   -2.161697   -1.988405
C        2.263916   -3.727456    1.355587
C        2.919157   -4.507756    0.407306
H        3.865293   -4.573026   -1.540124
H        1.902522   -4.151700    2.288197
H        3.074302   -5.567562    0.601492
O        1.434707   -1.572431    1.992947
O       -0.612179   -0.142713    0.080400
C       -1.956544   -0.317231    0.440915
H       -2.037992   -0.587233    1.506058
H       -0.145099    1.618788    2.992483
C       -2.594729   -1.461115   -0.355613
C       -1.858899   -2.167880   -1.311563
C       -3.924423   -1.839899   -0.117053
C       -2.439445   -3.226557   -2.016581
H       -0.827425   -1.877031   -1.477633
C       -4.505402   -2.896862   -0.816841
H       -4.508291   -1.295127    0.622413
C       -3.763193   -3.595968   -1.774090
H       -1.850529   -3.767551   -2.754653
H       -5.537689   -3.176831   -0.615460
H       -4.213409   -4.421943   -2.320930
C       -2.721814    1.000095    0.268830
C       -2.929707    1.825914    1.381664
C       -3.166839    1.437233   -0.985692
C       -3.582378    3.053607    1.245978
H       -2.535347    1.504277    2.342406
C       -3.815871    2.664777   -1.124473
H       -3.006625    0.805242   -1.855284
C       -4.031212    3.476382   -0.007080
H       -3.737249    3.682668    2.120511
H       -4.156333    2.988633   -2.106130
H       -4.541034    4.431717   -0.114385
30
salimin-VOH-OH-trip-u
C        3.967601   -0.422692   -0.000129
C        2.544525   -0.281000   -0.000101
C        2.019239    1.067241    0.000047
C        2.925665    2.160195    0.000230
C        4.294829    1.984796    0.000183
C        4.811210    0.669170   -0.000006
H        4.353190   -1.438385   -0.000233
H        2.509856    3.167647    0.000377
H        4.963725    2.841576    0.000273
H        5.889252    0.514734   -0.000036
O        1.804127   -1.335592   -0.000067
C        0.621515    1.371149    0.000043
H        0.393157    2.440481    0.000348
N       -0.380663    0.522831   -0.000377
V       -0.167465   -1.547369   -0.000001
O       -0.307723   -2.450152   -1.605125
O       -0.308482   -2.449149    1.605596
C       -1.734657    0.938920   -0.000226
C       -2.198022    2.261745   -0.000378
C       -2.665041   -0.154001    0.000063
C       -3.564331    2.541398   -0.000268
H       -1.494689    3.090948   -0.000641
C       -4.048621    0.163330    0.000107
C       -4.484687    1.482242   -0.000032
H       -3.907996    3.573035   -0.000366
H       -4.752573   -0.665304    0.000270
H       -5.552845    1.695202    0.000000
O       -2.226509   -1.381048    0.000249
H       -1.255209   -2.530253   -1.809740
H       -1.256182   -2.527435    1.809974
52
salimin-V-O-OCHPh2-isom
C        2.774012   -3.564445    0.705200
C        2.577058   -2.179779    0.424836
C        3.756482   -1.362103    0.308593
C        5.034086   -1.949280    0.475114
C        5.190760   -3.297644    0.734410
C        4.038149   -4.103420    0.849493
H        1.881582   -4.176612    0.797157
H        5.909468   -1.305858    0.391218
H        6.181171   -3.729280    0.850669
H        4.145330   -5.166742    1.057433
O        1.370491   -1.720223    0.323850
C        3.682513    0.053138    0.095377
H        4.636425    0.586327    0.166672
N        2.597568    0.730208   -0.145986
V        0.684665   -0.119956   -0.618688
O        0.781420   -0.438176   -2.186739
C        2.574299    2.134535   -0.275367
C        3.667490    3.010006   -0.259581
C        1.248304    2.634763   -0.427650
C        3.469142    4.382986   -0.399560
H        4.679253    2.627987   -0.146462
C        1.070710    4.028635   -0.569402
C        2.167524    4.883723   -0.552535
H        4.321277    5.057967   -0.393770
H        0.058461    4.404960   -0.687207
H        2.012614    5.955637   -0.661487
O        0.244063    1.787415   -0.410034
O       -1.018620   -0.578695    0.052587
C       -2.188698    0.163847   -0.051881
H       -1.982480    1.186049   -0.407444
C       -2.853535    0.290000    1.325066
C       -2.853832   -0.801956    2.203694
C       -3.469062    1.477609    1.734969
C       -3.471689   -0.712505    3.450166
H       -2.341889   -1.708632    1.896367
C       -4.090881    1.571963    2.983896
H       -3.447000    2.343451    1.075921
C       -4.098020    0.474497    3.845348
H       -3.461118   -1.569450    4.121058
H       -4.558687    2.506949    3.286287
H       -4.576332    0.544782    4.820126
C       -3.169283   -0.481485   -1.052319
C       -2.855556   -1.705731   -1.651170
C       -4.378182    0.141334   -1.393341
C       -3.731544   -2.295259   -2.566487
H       -1.909908   -2.169439   -1.393115
C       -5.254082   -0.443886   -2.308072
H       -4.639919    1.092404   -0.934051
C       -4.934193   -1.669458   -2.899285
H       -3.468153   -3.245779   -3.026554
H       -6.186787    0.057243   -2.560720
H       -5.614245   -2.127513   -3.614748
52
salimin-V-O-OCHPh2-MR1c-TS
C        0.498790    3.614170   -0.657410
C        1.130603    2.361817   -0.428428
C        2.562503    2.327032   -0.479573
C        3.279065    3.515570   -0.745961
C        2.637979    4.721596   -0.971505
C        1.231778    4.758575   -0.923621
H       -0.586613    3.638176   -0.620770
H        4.366983    3.464021   -0.772478
H        3.208788    5.622157   -1.180980
H        0.710446    5.697930   -1.098398
O        0.397154    1.319328   -0.148407
C        3.302891    1.123245   -0.216586
H        4.391898    1.243096   -0.185635
N        2.780802   -0.047183   -0.015910
V        0.653268   -0.599983   -0.473491
O       -0.876908   -1.029677    0.071680
C        3.544687   -1.186382    0.286039
C        4.929316   -1.258735    0.495634
C        2.735624   -2.354898    0.387233
C        5.532897   -2.481700    0.779222
H        5.542651   -0.362211    0.441561
C        3.370299   -3.587597    0.667632
C        4.745219   -3.641895    0.860463
H        6.607170   -2.534340    0.937491
H        2.749527   -4.476283    0.736262
H        5.217465   -4.597319    1.082299
O        1.438553   -2.249425    0.245931
O        0.677066   -0.734218   -2.081825
C       -2.524105    0.234474    0.008755
H       -1.848078    0.992852   -0.369062
C       -2.849939    0.358170    1.415935
C       -2.370241    1.473653    2.143214
C       -3.581885   -0.618244    2.133184
C       -2.650975    1.631148    3.495968
H       -1.758479    2.206685    1.624955
C       -3.857688   -0.458353    3.488024
H       -3.903435   -1.518810    1.620607
C       -3.406667    0.671228    4.179480
H       -2.273135    2.503715    4.024984
H       -4.418384   -1.228438    4.014240
H       -3.624431    0.792522    5.238093
C       -3.358978   -0.432237   -0.994851
C       -4.740818   -0.656421   -0.816867
C       -2.786152   -0.809332   -2.232420
C       -5.514587   -1.237048   -1.821979
H       -5.217386   -0.343169    0.106718
C       -3.563485   -1.390899   -3.229265
H       -1.719200   -0.671705   -2.384788
C       -4.931995   -1.611627   -3.034214
H       -6.579864   -1.388636   -1.657611
H       -3.094052   -1.683089   -4.166183
H       -5.534368   -2.067204   -3.817285
40
salimin-VO-OH2-trip-
C        3.815327    0.485321   -0.450379
C        2.449792    0.223770   -0.260793
C        2.030397   -1.123658    0.048211
C        3.043113   -2.120391    0.134825
C        4.386632   -1.833854   -0.056446
C        4.781664   -0.519626   -0.350652
H        4.093854    1.509571   -0.686657
H        2.734080   -3.141183    0.358430
H        5.127781   -2.627241    0.021881
H        5.832341   -0.279971   -0.502019
O        1.578735    1.225589   -0.397247
C        0.668270   -1.488378    0.214454
H        0.442625   -2.550540    0.305016
N       -0.363731   -0.607881    0.190103
V       -0.181202    1.360626    0.270729
O       -0.238699    1.906150    1.799099
O       -0.586951    3.456050   -0.563712
C       -1.700482   -1.001544    0.070123
C       -2.240860   -2.283289    0.240787
C       -2.561996    0.074285   -0.305636
C       -3.611256   -2.503932    0.041530
H       -1.601383   -3.109803    0.538756
C       -3.922557   -0.162665   -0.508274
C       -4.447647   -1.452658   -0.332782
H       -4.018366   -3.503127    0.184162
H       -4.556184    0.669588   -0.806135
H       -5.510519   -1.627543   -0.488851
O       -1.986007    1.275161   -0.464297
H       -1.502709    3.142371   -0.724273
H       -0.606770    3.814756    0.341633
54
salimin-VO-OH-OCHPh2-isomer-2b-MR4-TS
C       -2.789700   -3.454265   -0.071799
C       -2.485098   -2.055736   -0.032615
C       -3.560018   -1.147090   -0.342788
C       -4.845575   -1.655276   -0.656768
C       -5.108910   -3.009810   -0.668394
C       -4.056799   -3.907902   -0.373155
H       -1.980588   -4.142741    0.153696
H       -5.635539   -0.943505   -0.894866
H       -6.101717   -3.381888   -0.905742
H       -4.250546   -4.979374   -0.384043
O       -1.292650   -1.663008    0.229892
C       -3.340739    0.257597   -0.426731
H       -4.190112    0.843659   -0.791161
N       -2.244091    0.901555   -0.125462
V       -0.618382    0.137759    1.048135
O        0.773971   -0.347844   -0.195337
O        1.036692    0.085941    2.210267
C       -2.142194    2.291678   -0.337759
C       -2.938651    3.098661   -1.156651
C       -1.066355    2.849709    0.393267
C       -2.697044    4.472979   -1.220677
H       -3.727548    2.661183   -1.763452
C       -0.838652    4.236002    0.330126
C       -1.652870    5.033204   -0.473016
H       -3.309952    5.100152   -1.863045
H       -0.013194    4.652172    0.899502
H       -1.463265    6.103196   -0.530255
O       -0.323371    2.023758    1.104228
O       -1.438962   -0.328951    2.352171
C        2.102063   -0.495002    0.058585
H        1.852215   -0.366211    1.439206
C        2.932410    0.729237   -0.181513
C        2.428923    1.783838   -0.965419
C        4.197686    0.908924    0.413121
C        3.167633    2.948489   -1.170726
H        1.444574    1.671265   -1.406021
C        4.940510    2.069602    0.201251
H        4.590782    0.137322    1.070145
C        4.432545    3.098626   -0.596886
H        2.749756    3.745101   -1.783257
H        5.913906    2.177906    0.676425
H        5.008341    4.007663   -0.757027
C        2.645652   -1.851450   -0.255829
C        3.991587   -2.114496   -0.584771
C        1.764707   -2.955724   -0.202966
C        4.441028   -3.415044   -0.817129
H        4.691943   -1.292066   -0.683852
C        2.219116   -4.250789   -0.438260
H        0.716845   -2.767990    0.009506
C        3.562935   -4.497697   -0.739361
H        5.486670   -3.578588   -1.073869
H        1.513764   -5.079017   -0.389941
H        3.915196   -5.511434   -0.918390
H        0.849288   -0.504895    2.958999
54
salimin-VO-OH-OCHPh2-isomer-2b
C        3.266918   -3.111543    0.063450
C        2.667100   -1.839902   -0.128939
C        3.234247   -0.722469    0.561481
C        4.353364   -0.926851    1.396023
C        4.926178   -2.177526    1.568627
C        4.367415   -3.274232    0.890097
H        2.824085   -3.952371   -0.462270
H        4.768265   -0.063825    1.915374
H        5.789045   -2.306518    2.216436
H        4.800620   -4.265229    1.013263
O        1.619655   -1.756907   -0.901106
C        2.699988    0.614287    0.447172
H        3.217838    1.369700    1.049523
N        1.703115    0.957271   -0.297764
V        0.638502   -0.394843   -1.800491
O       -0.721971   -0.656088   -0.452659
O       -0.351936   -1.362293   -2.975335
C        1.227494    2.273938   -0.400045
C        1.652331    3.390140    0.334730
C        0.203294    2.411274   -1.380438
C        1.095156    4.645432    0.101511
H        2.416512    3.281045    1.100276
C       -0.344112    3.695165   -1.609994
C        0.098436    4.789280   -0.876319
H        1.429102    5.504578    0.677756
H       -1.120120    3.791977   -2.363905
H       -0.338997    5.768914   -1.060616
O       -0.219765    1.354163   -2.026463
O        1.814937    0.015535   -2.828208
C       -1.779584   -0.006631    0.144368
H       -1.908892    1.001470   -0.291940
C       -1.527091    0.177874    1.645799
C       -1.045789   -0.895493    2.408579
C       -1.755612    1.402088    2.282138
C       -0.817335   -0.751201    3.775690
H       -0.836721   -1.834329    1.904465
C       -1.529399    1.551555    3.654780
H       -2.097524    2.251357    1.693968
C       -1.062693    0.473649    4.407056
H       -0.440753   -1.593516    4.352650
H       -1.707592    2.513976    4.130480
H       -0.880692    0.586755    5.473859
C       -3.108018   -0.755200   -0.106129
C       -4.271458   -0.461232    0.619170
C       -3.173160   -1.722407   -1.117057
C       -5.472781   -1.117917    0.345516
H       -4.235636    0.280753    1.413261
C       -4.375577   -2.380130   -1.389788
H       -2.274914   -1.934077   -1.687761
C       -5.529939   -2.084524   -0.661448
H       -6.363331   -0.877527    0.923730
H       -4.409033   -3.128649   -2.179464
H       -6.464266   -2.600285   -0.875068
H        0.102054   -1.353522   -3.834373
54
salimin-VO-OH-OCHPh2-MR4-TS
C        2.685224   -3.535577    0.010635
C        2.474369   -2.131822   -0.036586
C        3.630528   -1.291544   -0.150068
C        4.914158   -1.877982   -0.216158
C        5.093374   -3.249597   -0.160149
C        3.959067   -4.075758   -0.047382
H        1.806417   -4.167871    0.095009
H        5.776730   -1.219545   -0.311867
H        6.089693   -3.680613   -0.204945
H        4.082163   -5.156340   -0.004181
O        1.257836   -1.664084   -0.029629
C        3.519685    0.137388   -0.264287
H        4.450935    0.666861   -0.490507
N        2.427638    0.823430   -0.126604
V        0.567814    0.062407    0.694384
O       -1.133844   -0.451278    0.949495
O        1.230771   -0.218342    2.128929
C        2.373880    2.218251   -0.300592
C        3.340816    3.048236   -0.878836
C        1.161350    2.763409    0.190183
C        3.124845    4.424863   -0.943728
H        4.251247    2.625412   -1.296386
C        0.958128    4.153704    0.127582
C        1.936308    4.968948   -0.436028
H        3.872340    5.069444   -1.398927
H        0.024295    4.557187    0.506515
H        1.767709    6.042238   -0.494859
O        0.268386    1.931701    0.691405
O       -0.109332    0.107382   -1.391397
C       -2.159625   -0.409378   -0.015148
H       -1.231352   -0.178337   -1.059666
C       -2.963000    0.846372    0.036332
C       -2.912577    1.712856    1.145138
C       -3.767443    1.235884   -1.054816
C       -3.648608    2.897371    1.169097
H       -2.281967    1.444048    1.985083
C       -4.513765    2.412550   -1.023815
H       -3.787709    0.611795   -1.944707
C       -4.461802    3.254838    0.090884
H       -3.588181    3.545110    2.042023
H       -5.125132    2.682275   -1.883226
H       -5.036288    4.178448    0.112507
C       -2.846761   -1.725616   -0.126273
C       -4.211464   -1.882027   -0.447723
C       -2.090642   -2.907023    0.057912
C       -4.783021   -3.145877   -0.596952
H       -4.837327   -1.003438   -0.565109
C       -2.668627   -4.165677   -0.083193
H       -1.037551   -2.817171    0.305111
C       -4.020133   -4.301689   -0.418216
H       -5.841430   -3.224583   -0.841368
H       -2.055024   -5.052724    0.066594
H       -4.467766   -5.286400   -0.534419
H        0.258911   -0.728801   -1.724577
29
salimin-VO-OH-U
C        3.881678    0.405662   -0.291169
C        2.465168    0.234546   -0.213068
C        1.982782   -1.107548    0.001391
C        2.908053   -2.173074    0.120490
C        4.273167   -1.970258    0.049473
C        4.751864   -0.658781   -0.160384
H        4.241155    1.417255   -0.456261
H        2.514962   -3.178092    0.273350
H        4.964733   -2.802531    0.150185
H        5.824871   -0.482948   -0.221660
O        1.695517    1.258965   -0.365804
C        0.584837   -1.420363    0.036720
H        0.351736   -2.489556    0.084402
N       -0.394188   -0.562569   -0.003798
V       -0.186212    1.568239    0.203529
O       -0.099590    1.879428    1.779378
O       -0.211034    3.102625   -0.844385
C       -1.752528   -0.944754   -0.037092
C       -2.268611   -2.245894    0.016942
C       -2.629055    0.177885   -0.150161
C       -3.645430   -2.463109   -0.030245
H       -1.601001   -3.100258    0.100678
C       -4.021742   -0.068433   -0.193595
C       -4.514899   -1.367196   -0.136617
H       -4.037823   -3.475949    0.017728
H       -4.686013    0.787616   -0.276275
H       -5.590198   -1.534430   -0.173975
O       -2.120883    1.381899   -0.228848
H       -1.144029    3.351934   -0.951577
27
salimin-VO-trip-a
C       -3.818456   -0.544395   -0.466547
C       -2.419562   -0.363836   -0.308695
C       -1.953721    0.951150    0.062105
C       -2.904473    1.989020    0.229638
C       -4.262572    1.780892    0.064731
C       -4.717696    0.495000   -0.285840
H       -4.154949   -1.540065   -0.743174
H       -2.536153    2.979992    0.494394
H       -4.966577    2.597993    0.202848
H       -5.783161    0.314057   -0.417658
O       -1.619623   -1.378047   -0.525341
C       -0.563574    1.263888    0.216279
H       -0.321286    2.319067    0.374840
N        0.409667    0.382673    0.133337
V        0.189303   -1.666350    0.128508
O        0.214607   -2.530886    1.511240
C        1.775590    0.728809    0.070712
C        2.353691    1.965565    0.369948
C        2.580734   -0.361087   -0.391729
C        3.729285    2.158101    0.206507
H        1.737604    2.779670    0.745642
C        3.962615   -0.137822   -0.560092
C        4.522961    1.104898   -0.262707
H        4.175802    3.119725    0.448775
H        4.572979   -0.962420   -0.919017
H        5.593942    1.253335   -0.392781
O        1.998919   -1.515456   -0.654494
55
TSF-G for Y=NO2
C                 -3.445611   -1.339467    1.148590
C                 -2.507067   -0.288536    0.911311
C                 -2.874913    0.728269   -0.049194
C                 -4.126814    0.661255   -0.675215
C                 -5.005770   -0.382987   -0.410920
C                 -4.661759   -1.395305    0.507002
H                 -3.154761   -2.100900    1.865330
H                 -4.425187    1.428675   -1.381405
H                 -5.365435   -2.197810    0.692832
O                 -1.404892   -0.275184    1.587176
C                 -2.031378    1.863388   -0.340304
H                 -2.503234    2.665701   -0.916639
N                 -0.802374    1.989851    0.057535
V                 0.350248    0.565029    1.197036
O                  1.030763   -0.254093    2.755406
C                 -0.033409    3.149651   -0.162436
C                 -0.304928    4.182416   -1.068942
C                  1.123655    3.195147    0.669127
C                  0.553032    5.276883   -1.158095
H                 -1.170779    4.122878   -1.724069
C                  1.973009    4.317273    0.567588
C                  1.685788    5.338598   -0.332330
H                  0.349664    6.070189   -1.872563
H                  2.850612    4.353151    1.206708
H                  2.355615    6.193477   -0.402229
O                  1.349122    2.209144    1.517248
O                  1.125776   -0.268246   -0.043142
C                  2.476508   -1.570199    0.386821
H                  2.426035   -1.298420    1.439826
H                  0.396433   -0.935769    3.033290
C                  3.653771   -1.053636   -0.325088
C                  4.098334    0.257407   -0.034082
C                  4.411143   -1.812150   -1.241160
C                  5.232479    0.781759   -0.644898
H                  3.524632    0.863040    0.661442
C                  5.550393   -1.283011   -1.847867
H                  4.121939   -2.835613   -1.456278
C                  5.967558    0.017956   -1.559284
H                  5.544145    1.797180   -0.410083
H                  6.118578   -1.895985   -2.544940
H                  6.854021    0.430816   -2.035515
C	           1.822210   -2.838706    0.075620
C                  1.328746   -3.632363    1.134355
C                  1.587735   -3.289387   -1.242834
C                 0.677516   -4.838532    0.892242
H                  1.463159   -3.278214    2.153379
C                  0.932169   -4.494271   -1.482675
H                  1.896963   -2.667352   -2.076663
C                  0.480982   -5.283623   -0.419362
H                  0.316432   -5.433149    1.728812
H                  0.759323   -4.815516   -2.507752
H                 -0.030787   -6.223734   -0.610916
O                 -7.051772   -1.365068   -0.817170
O                 -6.566728    0.478791   -1.877501
N                 -6.286413   -0.425288   -1.077301
57
TSF-G for Y=OMe
C                 -3.674802   -1.096238    1.009996
C                 -2.689206   -0.103434    0.791965
C                 -2.981522    0.892088   -0.201731
C                 -4.216371    0.857429   -0.884459
C                 -5.156036   -0.133879   -0.647606
C                 -4.875794   -1.122782    0.312560
H                 -3.456270   -1.853065    1.757600
H                 -4.442325    1.620167   -1.626182
H                 -5.589668   -1.912866    0.522758
O                 -1.602098   -0.113349    1.524724
C                 -2.082555    1.981032   -0.484812
H                 -2.496547    2.795404   -1.089380
N                 -0.860922    2.059928   -0.048937
V                   0.178970    0.592593    1.147108
O                  0.795396   -0.236750    2.732029
C                 -0.035880    3.181990   -0.255703
C                 -0.228252    4.214558   -1.181814
C                  1.093841    3.186190    0.615551
C                  0.681588    5.268883   -1.254907
H                 -1.074397    4.185948   -1.864558
C                  1.997185    4.267241    0.528081
C                  1.787843    5.289564   -0.392793
H                  0.538089    6.061502   -1.984983
H                 2.854108    4.271432    1.195954
H                  2.498691    6.112025   -0.449635
O                  1.242995    2.203545    1.481832
O                  0.958605   -0.302696   -0.053325
C                  2.221562   -1.649784    0.428155
H                  2.143225   -1.369343    1.477850
H                  0.103743   -0.861583    3.006985
C                  3.452928   -1.196001   -0.235864
C                  3.937198    0.102220    0.051215
C                  4.224322   -2.003150   -1.097504
C                  5.121419    0.566771   -0.511194
H                  3.355468    0.745366    0.705050
C                  5.413334   -1.533654   -1.656190
H                  3.904700   -3.018751   -1.307247
C                  5.869742   -0.244711   -1.372509
H                  5.462174    1.573892   -0.280294
H                  5.989515   -2.184441   -2.311592
H                  6.795149    0.122013   -1.811340
C                  1.531832   -2.895472    0.102740
C                  0.946006   -3.646719    1.146131
C                  1.350044   -3.364805   -1.218213
C                  0.260114   -4.830369    0.890670
H                  1.035720   -3.274488    2.163581
C                  0.660451   -4.547657   -1.471650
H                  1.729689   -2.773613   -2.045428
C                  0.119129   -5.296813   -0.421139
H                 -0.171927   -5.391218    1.717176
H                  0.532092   -4.883109   -2.499040
H                 -0.418584   -6.220353   -0.623232
O                 -6.322597   -0.066992   -1.389108
C                 -7.279996   -1.081141   -1.190377
H                 -8.106897   -0.858825   -1.870591
H                 -6.880921   -2.078894   -1.427096
H                 -7.661837   -1.094555   -0.158101



