63
2c_Int_R1_B3LYP.log
N        6.917939    7.701632    7.101019
C        6.962936    5.216762    6.739801
C        6.528805    4.339817    7.968263
H        7.210289    3.481160    8.067655
H        5.500751    3.947503    7.829350
H        6.567749    4.914395    8.903787
C        6.748812    8.998257    6.409549
C        6.267323   10.089129    7.210938
C        5.967732    9.868751    8.715328
H        6.172147    8.797659    8.894652
C        4.466784   10.153676    9.049704
H        4.267509    9.929048   10.109122
H        3.806721    9.525568    8.432573
H        4.212507   11.208861    8.867162
C        6.043862   11.355972    6.629025
H        5.679592   12.180847    7.254894
C        6.265260   11.565634    5.259093
H        6.080863   12.551043    4.810943
C        6.721237   10.503223    4.463145
H        6.890595   10.671908    3.392286
C        6.979423    9.222673    5.006739
C        7.501427    8.125880    4.032596
H        7.770702    7.236726    4.625166
C        6.396426    7.713328    3.000610
H        6.767531    6.906488    2.349541
H        6.121395    8.570254    2.367616
H        5.488594    7.358623    3.511757
C        8.300580    7.222712    7.536735
C        6.905285   10.731190    9.622434
H        6.726898   11.805537    9.462060
H        6.719205   10.505329   10.684045
H        7.963153   10.521239    9.402455
C        8.785853    8.587274    3.263355
H        9.177906    7.754243    2.659358
H        8.561446    9.425059    2.587267
H        9.571915    8.910348    3.962211
C        9.464639    8.151236    7.050090
H        9.521521    8.183610    5.954566
H        9.322141    9.174876    7.426969
H       10.420590    7.767827    7.438244
C        8.375529    7.161791    9.112144
H        9.306672    6.666005    9.427751
H        8.364182    8.177689    9.531747
H        7.522694    6.607006    9.526237
C        6.860795    4.329145    5.453485
H        7.517398    3.450130    5.547976
H        5.829595    3.971780    5.309532
H        7.162969    4.894505    4.559275
C        3.426636    5.703646    6.674028
H        2.594436    6.432967    6.659847
H        3.612034    5.392401    5.630583
C        2.918520    4.494170    7.494084
C        1.690942    4.466175    8.106655
F        3.770357    3.405590    7.608955
F        1.214058    3.410796    8.847152
F        0.794131    5.506136    8.031074
C        8.423692    5.776100    6.921740
H        9.027797    5.114291    7.562969
H        8.917800    5.839868    5.938137
C        6.073428    6.544869    6.584468
B        4.692133    6.386009    7.356922
H        4.579478    6.772566    8.461022
H        5.874083    6.683760    5.503506
73
2c_Int_R2_B3LYP.log
N        6.830589    7.453516    6.847797
C        6.670888    5.062880    6.854827
C        6.150996    4.855229    8.314482
H        6.758874    4.091794    8.825238
H        5.105344    4.517194    8.319800
H        6.221261    5.794587    8.881261
C        6.561824    8.885062    6.525570
C        6.278504    9.741693    7.653960
C        6.185236    9.182099    9.100830
H        6.402440    8.102731    9.017515
C        4.744337    9.365045    9.687200
H        4.644099    8.786919   10.618822
H        3.973702    9.035720    8.967927
H        4.559964   10.423663    9.924272
C        6.020442   11.116962    7.464884
H        5.809058   11.746499    8.338303
C        6.007363   11.682554    6.182301
H        5.799318   12.751717    6.044767
C        6.251012   10.859529    5.075172
H        6.229851   11.299530    4.070688
C        6.535951    9.478219    5.208568
C        6.794236    8.720420    3.868259
H        7.051189    7.675651    4.093500
C        5.517036    8.709949    2.961316
H        5.709821    8.127045    2.046983
H        5.238431    9.732315    2.666080
H        4.669583    8.258776    3.496311
C        8.301023    7.005564    6.947491
C        7.209690    9.857529   10.074010
H        6.962446   10.920663   10.214575
H        7.171418    9.365685   11.058537
H        8.238755    9.793403    9.694982
C        7.988205    9.344360    3.066707
H        8.195960    8.735293    2.173085
H        7.748878   10.365616    2.736270
H        8.900025    9.384724    3.679104
C        9.244278    7.517642    5.796556
H        8.922681    7.143631    4.815783
H        9.263141    8.616881    5.772693
H       10.268237    7.157968    5.980792
C        8.953973    7.462471    8.298562
H        9.964996    7.034015    8.377965
H        9.042727    8.556863    8.331889
H        8.362979    7.124383    9.160604
C        6.457497    3.742412    6.043618
H        7.030391    2.919086    6.498694
H        5.395188    3.457929    6.031904
H        6.795780    3.865003    5.003205
C        3.495650    6.493834    7.364907
H        3.056973    5.494218    7.531138
H        4.133327    6.706953    8.238136
C        2.344302    7.518311    7.413488
C        1.023440    7.258102    7.152223
F        2.674367    8.815978    7.758730
F       -0.005477    8.165854    7.206462
F        0.585631    6.012510    6.694831
C        8.200675    5.429046    6.888923
H        8.710691    4.965066    7.747955
H        8.688399    5.062952    5.970946
C        6.062673    6.341430    6.129627
B        4.431785    6.544352    6.006738
H        4.157933    7.466379    5.325301
C        3.012845    5.049214    4.417982
C        2.936390    3.690763    3.684359
H        2.002714    3.173929    3.963899
H        2.917908    3.866686    2.595091
H        3.803717    3.065884    3.944024
C        1.847391    6.021324    4.281048
H        2.219723    7.057764    4.241338
H        1.255073    5.783172    3.386837
H        1.209978    5.926206    5.207634
O        4.058263    5.247576    5.148274
H        6.432614    6.238183    5.082267
73
2c_Prod_RA_B3LYP.log
N        6.973848    7.649531    7.563438
C        6.610595    5.377319    8.234871
C        6.117098    5.606262    9.702529
H        6.629772    4.915866   10.390228
H        5.033376    5.429133    9.785106
H        6.327414    6.638792   10.017065
C        6.711330    8.974337    6.948562
C        6.533088   10.073949    7.862483
C        6.526966    9.841002    9.396981
H        6.773163    8.773968    9.536245
C        5.099112   10.094456    9.987569
H        5.092296    9.873889   11.066507
H        4.358564    9.447490    9.494502
H        4.795631   11.143023    9.846947
C        6.281163   11.374144    7.374183
H        6.152539   12.200128    8.085170
C        6.165102   11.617852    5.997279
H        5.962818   12.631240    5.626089
C        6.283095   10.546797    5.100530
H        6.161862   10.734176    4.026573
C        6.558128    9.228565    5.539308
C        6.622211    8.129861    4.436513
H        6.981319    7.196337    4.890637
C        5.196754    7.853144    3.848726
H        5.250888    7.069396    3.077141
H        4.779697    8.763048    3.391595
H        4.510267    7.513938    4.639345
C        8.399697    7.107192    7.659292
C        7.575983   10.725847   10.146627
H        7.324667   11.793300   10.054698
H        7.588562   10.468450   11.217191
H        8.586594   10.573337    9.741339
C        7.618341    8.498803    3.286819
H        7.700330    7.656569    2.582344
H        7.274973    9.380627    2.726746
H        8.619055    8.712248    3.691068
C        9.213950    7.109551    6.309853
H        8.749379    6.457499    5.557486
H        9.286602    8.129177    5.903793
H       10.232842    6.738817    6.499689
C        9.239859    7.919103    8.706090
H       10.247649    7.483869    8.787611
H        9.340639    8.966930    8.387305
H        8.766572    7.892303    9.697195
C        6.211303    3.941409    7.762572
H        6.648934    3.184929    8.432321
H        5.113613    3.815833    7.762546
H        6.581528    3.755453    6.742961
O        3.653167    5.949298    6.851301
C        1.806724    5.868416    8.568117
H        2.289812    4.958581    8.957785
H        2.134047    6.740555    9.152535
H        0.715122    5.759598    8.657295
C        1.613941    4.763920    6.222032
C        2.582920    3.504222    6.418799
C        2.786896    2.605954    5.436531
H        2.298248    2.742462    4.467008
H        3.442215    1.738791    5.566963
F        3.170622    3.399930    7.657622
F        0.310983    4.456561    6.659308
F        1.541872    5.066330    4.854151
C        8.168164    5.614091    8.143213
H        8.652387    5.437227    9.116820
H        8.611302    4.915600    7.415161
C        6.050389    6.493627    7.250981
C        2.182824    6.043424    7.059266
C        1.607191    7.363181    6.451420
H        2.045643    8.238379    6.953804
H        1.832485    7.408103    5.374856
H        0.514881    7.384203    6.586398
B        4.497511    6.807781    7.472748
H        4.123349    7.692822    8.148487
H        6.207820    6.084332    6.227776
63
2c_TS_R1_B3LYP.log
N        7.204153    7.481529    6.701867
C        7.013358    5.145114    7.301874
C        6.478982    5.018845    8.770387
H        6.947741    4.155780    9.267431
H        5.378964    4.889120    8.761419
H        6.717746    5.922328    9.349327
C        6.794298    8.865946    6.400360
C        6.208501    9.680946    7.424996
C        5.852567    9.104908    8.821989
H        6.272590    8.086878    8.869940
C        4.298657    8.988143    8.980144
H        4.052560    8.533894    9.952558
H        3.876367    8.358159    8.182749
H        3.825461    9.980406    8.929710
C        5.872096   11.022177    7.130996
H        5.427998   11.648359    7.915097
C        6.083377   11.560504    5.851566
H        5.820585   12.606219    5.642459
C        6.595870   10.744550    4.830568
H        6.714785   11.154071    3.819556
C        6.945029    9.396516    5.076109
C        7.391257    8.512268    3.878416
H        7.686189    7.530187    4.284343
C        6.193457    8.285547    2.893750
H        6.497330    7.607664    2.080894
H        5.871270    9.238720    2.448509
H        5.336569    7.841031    3.421377
C        8.611038    7.117982    7.144025
C        6.452584    9.951283    9.992376
H        6.016615   10.961120   10.011231
H        6.232755    9.465328   10.955549
H        7.543800   10.046759    9.892237
C        8.608255    9.117339    3.103397
H        8.930306    8.422739    2.312176
H        8.334858   10.071938    2.630129
H        9.458782    9.295953    3.777065
C        9.715609    7.538675    6.109278
H        9.562824    7.045195    5.139765
H        9.709782    8.628617    5.962381
H       10.703405    7.245521    6.496245
C        8.983530    7.787970    8.517262
H       10.013481    7.511933    8.789392
H        8.927805    8.883157    8.432946
H        8.311134    7.458362    9.320552
C        6.830030    3.775662    6.566397
H        7.524626    3.037973    6.996979
H        5.809415    3.387375    6.686182
H        7.049337    3.872173    5.491981
C        3.751556    5.321272    6.208654
H        3.011193    5.447282    5.400859
H        4.160702    4.301968    6.119844
C        2.966640    5.406765    7.540377
C        1.713415    5.956169    7.643252
F        3.577664    4.899395    8.678416
F        0.996990    6.047772    8.814989
F        1.026797    6.468468    6.566777
C        8.536027    5.550027    7.266965
H        9.065998    5.195354    8.164886
H        9.015774    5.093390    6.386097
C        6.300180    6.363768    6.600833
B        4.857263    6.479195    6.137006
H        4.535902    7.512368    5.692249
H        6.091571    6.036639    5.364259
73
2c_TS_R2_B3LYP.log
N        6.977883    7.473338    7.050350
C        6.948255    5.292072    8.043493
C        6.135732    5.634766    9.337681
H        6.633643    5.206200   10.221145
H        5.118831    5.214266    9.281347
H        6.061763    6.723879    9.466581
C        6.580412    8.620340    6.194105
C        6.000859    9.747218    6.882207
C        5.718753    9.692101    8.407575
H        6.149255    8.737717    8.755887
C        4.177135    9.660329    8.680832
H        3.987491    9.570492    9.761880
H        3.713545    8.801280    8.173419
H        3.694877   10.581745    8.320467
C        5.604417   10.896678    6.165680
H        5.169802   11.745450    6.708658
C        5.736077   10.957921    4.770086
H        5.425937   11.856060    4.219733
C        6.245313    9.847386    4.083116
H        6.322195    9.885006    2.989502
C        6.671665    8.675517    4.756680
C        7.170350    7.512050    3.847057
H        7.490584    6.676094    4.484904
C        6.022457    6.997091    2.909755
H        6.346277    6.077301    2.398661
H        5.794110    7.749092    2.139895
H        5.088615    6.784717    3.459973
C        8.432413    7.294196    7.488208
C        6.372914   10.878677    9.188061
H        5.924696   11.838548    8.890221
H        6.214751   10.748739   10.269987
H        7.454917   10.929883    8.999365
C        8.400056    7.937202    2.974135
H        8.756034    7.075236    2.388726
H        8.125239    8.738030    2.272231
H        9.227869    8.296436    3.602179
C        9.486803    7.331871    6.320086
H        9.296127    6.540989    5.581880
H        9.463344    8.307667    5.813577
H       10.495545    7.180383    6.733680
C        8.849681    8.392665    8.527018
H        9.889681    8.222251    8.844995
H        8.786420    9.392557    8.073379
H        8.203458    8.362654    9.415046
C        6.916138    3.746078    7.814575
H        7.440136    3.233944    8.636181
H        5.868486    3.393837    7.792474
H        7.409330    3.478745    6.867901
C        4.127324    4.795311    5.949140
H        3.468430    5.230445    5.158957
H        4.847378    4.120742    5.454818
C        3.261264    3.973888    6.927466
C        1.894480    3.874441    6.867815
F        3.941981    3.302436    7.933267
F        1.126926    3.148282    7.747413
F        1.127092    4.482699    5.893167
C        8.417776    5.852577    8.150626
H        8.747224    5.896376    9.201068
H        9.107832    5.187335    7.606564
C        6.404274    6.102862    6.778022
B        4.829876    6.015542    6.676409
H        4.151183    6.844621    7.158648
C        2.223769    7.494953    4.150816
C        2.371021    8.918399    3.512349
H        3.361690    9.336326    3.757867
H        2.293167    8.846278    2.415245
H        1.590052    9.596365    3.883941
C        1.016247    7.301855    5.120811
H        1.099080    8.013316    5.958452
H        0.075044    7.512588    4.587591
H        1.005877    6.265252    5.506211
O        3.034972    6.567662    3.896832
H        6.872372    5.606861    5.897751
73
2c_TS_R3A_B3LYP.log
N        6.661239    7.670876    6.803716
C        6.655006    5.276079    6.038633
C        6.130868    4.225931    7.076825
H        6.737403    3.308937    7.010733
H        5.084413    3.964311    6.861240
H        6.195860    4.599891    8.106668
C        6.682819    9.055796    6.253773
C        6.258608   10.091056    7.158029
C        5.860286    9.729715    8.610399
H        5.925252    8.626691    8.649663
C        4.395347   10.170928    8.934374
H        4.106658    9.821972    9.938418
H        3.692675    9.747859    8.200607
H        4.298717   11.267010    8.912439
C        6.190316   11.435800    6.735280
H        5.865305   12.207997    7.444246
C        6.516527   11.791329    5.418317
H        6.450196   12.836820    5.089765
C        6.936923   10.794710    4.525389
H        7.203239   11.077401    3.499372
C        7.047142    9.437303    4.911599
C        7.586541    8.453314    3.829206
H        7.753369    7.471469    4.298327
C        6.556736    8.272477    2.662045
H        6.936591    7.543110    1.929571
H        6.389721    9.228795    2.144123
H        5.589075    7.913417    3.043485
C        8.002448    7.050401    7.235315
C        6.855038   10.342411    9.650582
H        6.822655   11.442482    9.622360
H        6.591569   10.015842   10.668897
H        7.887109   10.023539    9.439746
C        8.960906    8.925557    3.241855
H        9.356174    8.158149    2.558138
H        8.850945    9.862953    2.677635
H        9.698086    9.090345    4.041951
C        9.243253    7.977687    6.999568
H        9.389682    8.191368    5.933194
H        9.122466    8.930369    7.536031
H       10.146411    7.476893    7.381145
C        7.947710    6.732496    8.780036
H        8.817478    6.124974    9.075313
H        7.964307    7.665570    9.360847
H        7.031069    6.184584    9.036037
C        6.616711    4.582658    4.631917
H        7.211356    3.655716    4.639255
H        5.579635    4.325819    4.366211
H        7.019996    5.246618    3.852883
C        3.844687    6.472430    7.992642
H        4.388689    5.636113    8.453321
H        4.111260    7.404142    8.513937
C        2.365080    6.219052    8.133691
C        1.800850    4.944548    7.896957
F        1.504684    7.293716    8.051631
F        0.446521    4.704087    7.903916
F        2.536672    3.792721    8.039148
C        8.121810    5.719253    6.400781
H        8.659828    4.937742    6.961365
H        8.688646    5.919901    5.476607
C        5.847275    6.650276    5.981524
B        4.249988    6.681915    6.365626
H        3.735155    7.667403    5.974675
C        2.291169    5.378839    5.561353
C        1.761620    4.005441    5.070460
H        0.772066    3.803096    5.510779
H        1.653904    4.024387    3.971726
H        2.462593    3.204078    5.348810
C        1.371165    6.606486    5.330582
H        1.210076    7.165299    6.275373
H        1.850434    7.288290    4.608737
H        0.404969    6.266025    4.931906
O        3.603580    5.450894    5.704229
H        5.892042    6.960545    4.920884
