63
2c_Int_1_M06L.log
N        7.045815    7.373732    6.788181
C        7.204471    4.999295    7.100819
C        7.079049    4.021074    8.302814
H        7.782865    3.180344    8.189106
H        6.059076    3.608571    8.362992
H        7.302696    4.535087    9.251226
C        6.426604    8.654403    6.461180
C        5.784084    9.517242    7.406237
C        5.870419    9.297450    8.933101
H        6.372462    8.332326    9.108135
C        4.478508    9.246764    9.621869
H        4.607617    9.221265   10.715715
H        3.930950    8.338926    9.315599
H        3.878557   10.134621    9.369643
C        5.106471   10.667072    6.947543
H        4.618819   11.324392    7.681558
C        5.055818   10.994699    5.588624
H        4.521385   11.896641    5.256105
C        5.701832   10.171471    4.657687
H        5.671922   10.425357    3.588254
C        6.379083    9.009444    5.070313
C        7.071203    8.116219    4.020990
H        7.495865    7.272542    4.601497
C        6.069530    7.558882    2.970364
H        6.595780    6.896551    2.263621
H        5.611154    8.379049    2.394661
H        5.267467    6.983247    3.456600
C        8.435443    7.195879    7.317850
C        6.736485   10.426496    9.569184
H        6.214071   11.394281    9.502863
H        6.928393   10.208620   10.632513
H        7.703181   10.524619    9.049350
C        8.206487    8.889941    3.288867
H        8.779348    8.205462    2.642056
H        7.781369    9.684191    2.654125
H        8.899317    9.358984    4.004070
C        9.452285    8.077787    6.539437
H        9.473508    7.803195    5.475419
H        9.179065    9.142165    6.627763
H       10.461804    7.941213    6.958498
C        8.641286    7.460351    8.855145
H        9.652504    7.129293    9.141136
H        8.551520    8.529301    9.093518
H        7.914909    6.894241    9.457813
C        6.942319    4.222264    5.776112
H        7.719181    3.454819    5.623780
H        5.962035    3.718848    5.799834
H        6.962685    4.912755    4.917695
C        3.691976    5.129226    6.881712
H        2.968412    4.767314    6.135864
H        3.857651    4.392445    7.681314
C        3.254257    6.468559    7.515174
C        2.657262    7.507412    6.784427
F        3.429209    6.619557    8.867177
F        2.316939    8.704617    7.318092
F        2.367953    7.419418    5.465616
C        8.632329    5.662728    7.042528
H        9.320117    5.205892    7.774580
H        9.065295    5.527082    6.036765
C        6.200559    6.234591    7.266690
H        5.977672    6.307589    8.361893
B        4.864871    6.045546    6.423014
H        4.754802    6.572962    5.386130
73
2c_Int_2_M06L.log
N        6.975663    7.273814    6.368082
C        6.815039    5.024485    7.197306
C        6.255916    4.083739    8.303555
H        7.002366    3.311521    8.553740
H        5.341198    3.571884    7.966914
H        6.025126    4.650568    9.219962
C        6.603355    8.694484    6.245311
C        6.164702    9.544287    7.316533
C        6.025444    9.081241    8.788557
H        6.518652    8.101295    8.895945
C        4.525573    8.915588    9.171957
H        4.435359    8.570141   10.214885
H        4.025918    8.185012    8.515501
H        3.999878    9.879505    9.080919
C        5.813961   10.882163    7.036631
H        5.469675   11.522273    7.860747
C        5.905154   11.417491    5.747374
H        5.638593   12.468331    5.563430
C        6.322399   10.595591    4.695090
H        6.373015   10.995989    3.672355
C        6.653200    9.247380    4.923505
C        6.989304    8.339011    3.725059
H        7.149893    7.334821    4.169394
C        5.789107    8.283764    2.736633
H        5.983057    7.550134    1.936967
H        5.629504    9.266892    2.265209
H        4.862121    8.005517    3.261345
C        8.382923    6.963338    6.887617
C        6.719793   10.064386    9.776414
H        6.187086   11.026755    9.819069
H        6.723961    9.633781   10.790950
H        7.760848   10.258972    9.474367
C        8.257131    8.808960    2.957471
H        8.535877    8.070769    2.187638
H        8.067071    9.771757    2.455673
H        9.112998    8.943532    3.635937
C        9.364053    6.778755    5.680550
H        8.970863    6.059840    4.947855
H        9.526183    7.742177    5.176140
H       10.338099    6.412942    6.044130
C        9.027591    8.049308    7.811589
H       10.081180    7.784057    7.996019
H        8.999546    9.037529    7.325595
H        8.519473    8.117086    8.782854
C        7.001076    4.198855    5.892149
H        7.793585    3.444795    6.031916
H        6.069809    3.671876    5.629482
H        7.278788    4.851713    5.051784
C        3.400840    5.399695    6.929264
H        3.199045    4.466575    6.371361
H        3.776509    5.092211    7.921574
C        2.053387    6.081876    7.179380
C        0.898395    5.778383    6.493176
F        2.011508    7.037823    8.153091
F       -0.329341    6.339831    6.658477
F        0.901173    4.854776    5.454227
C        8.185287    5.618050    7.663267
H        8.133132    5.826899    8.746604
H        9.022369    4.919902    7.490891
C        5.958811    6.339125    7.013069
H        5.716809    6.653295    8.053687
B        4.552426    6.327650    6.197329
H        4.169776    7.421521    5.962861
C        4.035310    5.622841    3.817163
C        4.504157    4.866252    2.567274
H        3.874640    3.969373    2.422101
H        4.386776    5.506667    1.676417
H        5.556990    4.563011    2.676105
C        2.645147    6.222348    3.835977
H        2.658164    7.170261    4.401822
H        2.291353    6.387117    2.807442
H        1.930014    5.539042    4.374016
O        4.876019    5.672365    4.798967
63
2c_M06L.log
H        4.485254    7.561392    6.170567
C        6.318330    6.369212    6.734753
N        7.159012    7.432735    6.733504
B        4.779177    6.441010    6.370827
H        4.675067    5.776635    5.393856
C        7.154535    5.106905    7.104138
C        6.830538    4.666157    8.567521
H        7.513105    3.852242    8.861462
H        5.796182    4.299805    8.635977
H        6.952866    5.500618    9.275448
C        6.728350    8.826656    6.430888
C        6.232015    9.651155    7.477180
C        5.908219    9.105678    8.886024
H        6.258248    8.058292    8.934721
C        4.365548    9.111907    9.107407
H        4.132437    8.667913   10.088828
H        3.840348    8.535429    8.325906
H        3.985194   10.145605    9.098407
C        5.921776   10.990816    7.162229
H        5.535983   11.647235    7.954959
C        6.072928   11.484919    5.860183
H        5.826750   12.534060    5.638915
C        6.489650   10.631719    4.829461
H        6.548263   11.006723    3.798041
C        6.817217    9.285309    5.087470
C        7.133401    8.330900    3.913783
H        7.475440    7.368691    4.338705
C        5.827864    8.053590    3.110700
H        6.032575    7.336956    2.298989
H        5.445820    8.985993    2.665591
H        5.054635    7.632208    3.772337
C        8.636923    7.128468    7.082619
C        6.602879    9.924788   10.011877
H        6.220637   10.957448   10.029985
H        6.391249    9.465867   10.990974
H        7.694512    9.964269    9.874815
C        8.236287    8.892634    2.972457
H        8.492324    8.141953    2.207629
H        7.880317    9.796876    2.454680
H        9.150207    9.151454    3.529429
C        9.608204    7.808938    6.079949
H        9.490247    7.398013    5.067375
H        9.437206    8.896788    6.052528
H       10.641735    7.624556    6.413749
C        8.951989    7.645658    8.516083
H        9.993264    7.387831    8.766658
H        8.844165    8.740394    8.552308
H        8.287328    7.193280    9.266386
C        6.835766    3.936027    6.130948
H        7.464560    3.064248    6.376145
H        5.776263    3.650760    6.219205
H        7.031533    4.234706    5.088733
C        3.853537    5.778741    7.565333
H        3.860098    4.673920    7.555862
H        4.189124    6.092747    8.573531
C        2.393301    6.206950    7.410112
C        1.372955    5.339814    7.085898
F        2.117997    7.545117    7.532993
F        0.065526    5.700761    6.902006
F        1.554173    3.990901    6.945084
C        8.647032    5.572186    6.974704
H        9.286006    5.124973    7.754039
H        9.044779    5.278104    5.988141
73
2c_Prod_A_M06L.log
N        7.104646    7.536118    6.751940
C        6.783917    5.211619    7.132893
C        6.369806    4.170961    8.209502
H        6.852522    3.199329    8.015438
H        5.276347    4.027877    8.198111
H        6.668282    4.513598    9.213644
C        6.799930    8.960859    6.586464
C        6.386663    9.859468    7.622988
C        6.201859    9.437642    9.100547
H        6.624667    8.430387    9.229928
C        4.690417    9.375716    9.468907
H        4.565353    9.064181   10.518927
H        4.159912    8.656119    8.825166
H        4.220345   10.363998    9.341733
C        6.080840   11.197265    7.291296
H        5.757444   11.879657    8.089819
C        6.182951   11.674664    5.980731
H        5.948600   12.724994    5.754431
C        6.558099   10.795356    4.957000
H        6.599527   11.149535    3.916961
C        6.850507    9.449444    5.237999
C        7.122990    8.465535    4.081982
H        7.412918    7.518596    4.574593
C        5.814480    8.207417    3.280286
H        5.995781    7.470595    2.480379
H        5.446381    9.137727    2.817915
H        5.029404    7.814784    3.945627
C        8.487543    7.092112    7.170963
C        6.949941   10.388898   10.078281
H        6.506587   11.396628   10.068973
H        6.884910    9.996765   11.106192
H        8.013328   10.477303    9.805617
C        8.254007    8.944737    3.132399
H        8.475061    8.167001    2.383261
H        7.953667    9.858589    2.595090
H        9.177163    9.161863    3.691699
C        9.564113    7.569773    6.152071
H        9.392306    7.129038    5.159310
H        9.545759    8.667786    6.062840
H       10.563673    7.265035    6.500842
C        8.926960    7.582889    8.595361
H        9.941661    7.212556    8.812753
H        8.941351    8.682761    8.638824
H        8.251248    7.198841    9.374999
C        6.394801    4.687242    5.719433
H        6.994243    3.799316    5.461041
H        5.329194    4.406013    5.689758
H        6.579623    5.467970    4.963989
O        3.820075    5.738257    7.070072
C        1.562522    6.701520    7.537684
H        1.734283    6.429853    8.591714
H        1.828302    7.760980    7.391637
H        0.494124    6.564823    7.303133
C        1.948128    4.243389    6.711213
C        1.896289    3.740729    8.230498
C        0.875794    2.995886    8.698081
H        0.049465    2.735742    8.028923
H        0.836936    2.636790    9.732011
F        2.957117    4.118961    8.986847
F        0.690085    4.091529    6.135086
F        2.866788    3.478679    5.987707
C        8.326342    5.525324    7.179343
H        8.786941    5.100538    8.087681
H        8.835732    5.083825    6.306172
C        6.121001    6.619960    7.418118
H        6.123061    6.727626    8.532237
C        2.414301    5.801554    6.602305
C        2.307619    6.231236    5.111638
H        2.537303    7.300858    4.993594
H        3.007284    5.638077    4.500280
H        1.280102    6.043306    4.759575
B        4.628428    6.808158    6.891266
H        4.265805    7.812634    6.398057
73
2c_Prod_B_M06L.log
N        6.308806    7.135311    6.336283
C        6.656157    5.097506    7.821954
C        6.427115    4.891197    9.350568
H        7.191081    4.210106    9.759858
H        5.436308    4.443420    9.528573
H        6.481322    5.843234    9.901297
C        5.991676    8.593256    6.440023
C        5.851241    9.283125    7.682623
C        6.035503    8.601418    9.056118
H        6.463551    7.601809    8.881242
C        4.660976    8.446144    9.773626
H        4.790058    7.901708   10.722994
H        3.938731    7.897500    9.137809
H        4.241332    9.439448    9.999397
C        5.519811   10.653536    7.666441
H        5.390900   11.176586    8.624296
C        5.374686   11.358546    6.466565
H        5.127398   12.429934    6.479294
C        5.557464   10.689834    5.250740
H        5.455325   11.239545    4.304685
C        5.856897    9.313644    5.209150
C        6.035153    8.645953    3.825089
H        6.078802    7.553391    3.989814
C        4.850408    8.970504    2.865343
H        4.885259    8.303046    1.988897
H        4.919496   10.008621    2.503958
H        3.876756    8.850956    3.364839
C        7.838473    6.778834    6.328923
C        7.033458    9.379305    9.961546
H        6.637094   10.370171   10.231848
H        7.205142    8.814408   10.892298
H        8.002523    9.520318    9.456657
C        7.353474    9.107604    3.134281
H        7.462883    8.603389    2.160037
H        7.329499   10.195172    2.958622
H        8.240121    8.878178    3.743608
C        8.199909    6.049732    5.000287
H        7.391551    5.336077    4.765297
H        8.292003    6.770001    4.175268
H        9.161431    5.526644    5.115994
C        8.726740    8.041681    6.512052
H        9.782478    7.725123    6.508596
H        8.576018    8.763932    5.696960
H        8.513057    8.541211    7.468643
C        6.620972    3.696268    7.138098
H        7.488216    3.093801    7.452467
H        5.702785    3.163757    7.432249
H        6.609976    3.805839    6.042701
C        3.592186    6.715913    5.501490
H        3.600329    7.391263    4.630812
H        2.856464    5.922610    5.256619
C        3.032039    7.546221    6.661585
C        2.631669    8.856803    6.537502
F        2.912962    6.945191    7.898438
F        2.177330    9.625345    7.570968
F        2.673695    9.546909    5.359319
C        8.016454    5.827952    7.562587
H        8.283193    6.434722    8.446379
H        8.837714    5.112995    7.384965
C        5.590286    6.062641    7.212843
H        4.924882    6.515184    7.963397
B        5.019295    5.990837    5.749358
H        4.272330    5.850571    3.295963
C        4.888928    4.951328    3.525234
C        6.004558    4.833008    2.443568
H        6.660003    3.975594    2.663692
H        5.547767    4.681369    1.452594
H        6.618228    5.746826    2.411228
C        3.965596    3.693462    3.498464
H        3.489337    3.590471    2.510379
H        4.557364    2.787065    3.702042
H        3.178122    3.775547    4.263924
O        5.519045    5.044440    4.842390
63
2c_TS_1_M06L.log
H        4.422914    7.422648    5.774513
C        6.262436    6.332190    6.622881
N        7.150221    7.463394    6.636773
B        4.780274    6.431045    6.286767
H        6.057742    5.933804    5.465924
C        7.009849    5.184339    7.385180
C        6.550058    5.172680    8.874334
H        7.001746    4.317829    9.403034
H        5.446754    5.101459    8.929709
H        6.861434    6.095569    9.385674
C        6.693916    8.815971    6.341216
C        6.112313    9.614105    7.373927
C        5.846215    9.015009    8.769608
H        6.349225    8.032642    8.786364
C        4.321466    8.772933    8.969136
H        4.142748    8.232837    9.913522
H        3.914850    8.170456    8.141675
H        3.776274    9.729961    9.004419
C        5.706050   10.930278    7.080292
H        5.259756   11.544728    7.875311
C        5.850842   11.458324    5.790364
H        5.534129   12.490179    5.578088
C        6.361695   10.655512    4.762555
H        6.426423   11.053809    3.739845
C        6.774816    9.331289    5.012234
C        7.205149    8.432588    3.832913
H        7.547301    7.475245    4.266516
C        5.984094    8.139678    2.911269
H        6.276127    7.451055    2.101638
H        5.612572    9.071409    2.455752
H        5.162388    7.682596    3.484316
C        8.564623    7.147080    7.037163
C        6.408446    9.895558    9.919486
H        5.888254   10.865613    9.959748
H        6.261458    9.389148   10.887241
H        7.484736   10.085574    9.785678
C        8.358817    9.053540    2.996116
H        8.680294    8.346559    2.214213
H        8.024478    9.979570    2.502383
H        9.227834    9.293422    3.627541
C        9.608834    7.533498    5.939546
H        9.427387    6.986668    5.002444
H        9.564796    8.615255    5.738683
H       10.621528    7.286282    6.296209
C        8.976073    7.901717    8.345688
H       10.034676    7.695592    8.569816
H        8.854008    8.987302    8.205725
H        8.370169    7.584153    9.206317
C        6.807238    3.768110    6.772279
H        7.555311    3.078933    7.196655
H        5.810736    3.364573    7.004003
H        6.936709    3.788921    5.678175
C        3.717975    5.273261    6.513409
H        2.966321    5.248242    5.704611
H        4.149651    4.261811    6.595661
C        2.939619    5.575811    7.810110
C        1.661072    6.089104    7.808942
F        3.577105    5.358173    9.007560
F        0.943014    6.386781    8.930607
F        0.958269    6.328478    6.664032
C        8.516364    5.595319    7.242922
H        9.103553    5.290113    8.125463
H        8.947725    5.097915    6.356839
73
2c_TS_2_M06L.log
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C        6.898894    5.042651    6.786320
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H        1.238072    4.293107    4.960937
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73
2c_TS_3A_M06L.log
N        7.100932    7.246219    6.409402
C        7.006566    4.937719    6.851736
C        6.521121    3.761254    7.741791
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H        5.578287    3.342374    7.355626
H        6.358369    4.095270    8.779508
C        6.695913    8.638506    6.173494
C        6.079679    9.529912    7.117109
C        5.711560    9.155249    8.575396
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C        4.170127    9.220980    8.794968
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H        3.641929    8.587121    8.065961
H        3.807382   10.254931    8.683353
C        5.736044   10.837071    6.706693
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C        5.975406   11.296419    5.408568
H        5.702793   12.322773    5.123538
C        6.539977   10.423694    4.470563
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C        6.891207    9.111393    4.830355
C        7.391277    8.136469    3.743594
H        7.778895    7.262307    4.293478
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H        1.893166    7.279640    3.623255
O        4.378178    5.600111    5.212353
73
2c_TS_3B_M06L.log
N        6.795968    7.186657    6.185553
C        6.902274    4.972195    7.264361
C        6.334362    4.309970    8.554355
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H        6.168753    5.064475    9.340542
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H        2.575496    6.013254    3.826161
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10
acetone_M06L.log
C        4.607573    7.338053    8.166096
H        3.935709    6.509502    7.885782
H        5.490406    6.930853    8.681608
H        4.056129    7.998837    8.855829
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O        6.216913    8.271721    6.530985
C        3.821543    8.741383    6.110622
H        3.135803    7.937008    5.795627
H        3.257378    9.426148    6.765820
H        4.167794    9.291593    5.222709
