63
2d_B3LYP.log
H        4.351520    7.624322    6.436837
C        6.255344    6.425576    6.861552
N        7.135663    7.459661    6.801927
B        4.694416    6.504988    6.514797
H        4.628375    5.957885    5.465725
C        7.046498    5.128344    7.232378
C        6.677879    4.741421    8.710068
H        7.271089    3.867956    9.018526
H        5.593568    4.482350    8.678216
H        6.865554    5.567360    9.411232
C        6.741102    8.873662    6.480821
C        6.358985    9.755784    7.537638
C        6.141806    9.279679    9.001078
H        6.498635    8.239609    9.078655
C        4.611146    9.280219    9.334198
H        4.449493    8.882187   10.347895
H        4.065062    8.652247    8.614259
H        4.204857   10.301765    9.290923
C        6.068269   11.099967    7.205557
H        5.772473   11.793991    8.002130
C        6.131231   11.553612    5.878190
H        5.903383   12.602420    5.644282
C        6.445459   10.655393    4.845341
H        6.444087   11.003651    3.804969
C        6.747501    9.300363    5.116659
C        6.969927    8.325240    3.926206
H        7.290811    7.352637    4.336120
C        5.618197    8.094796    3.168759
H        5.769662    7.375788    2.348945
H        5.247139    9.038676    2.742195
H        4.860861    7.691700    3.857765
C        8.622739    7.086023    7.089281
C        6.922687   10.152342   10.038470
H        6.543876   11.184938   10.046425
H        6.793123    9.732289   11.047717
H        7.998399   10.180598    9.809331
C        8.067156    8.835319    2.933822
H        8.246985    8.074491    2.158817
H        7.744063    9.760609    2.434750
H        9.015825    9.035484    3.453312
C        9.581177    7.677014    6.006744
H        9.363594    7.260404    5.014384
H        9.496407    8.773213    5.966843
H       10.615716    7.415199    6.275911
C        9.061192    7.616212    8.495529
H       10.102328    7.308792    8.676526
H        9.011719    8.713872    8.527838
H        8.431147    7.200824    9.294274
C        6.598513    3.944667    6.310794
H        7.189395    3.045936    6.546057
H        5.531091    3.754985    6.524726
H        6.727948    4.192037    5.246803
C        3.740805    5.694224    7.605134
H        3.772266    6.194809    8.604962
C        2.254870    5.702562    7.175537
C        1.786618    5.054072    6.077991
F        0.466493    5.042334    5.688730
F        2.550572    4.299970    5.223800
C        8.558383    5.517312    7.042248
H        9.195854    5.075109    7.823503
H        8.916568    5.164307    6.061511
F        4.147175    4.324809    7.830672
H        1.529902    6.263303    7.776500
63
2d_Int_1_B3LYP.log
N        7.131807    7.487656    6.776530
C        6.990352    5.181900    7.429934
C        6.519007    4.166672    8.522462
H        7.193834    3.296933    8.551806
H        5.501648    3.802417    8.317327
H        6.521197    4.640116    9.516053
C        6.731012    8.895369    6.544044
C        6.369081    9.841257    7.567469
C        6.289081    9.495380    9.084151
H        6.702722    8.487326    9.233975
C        4.798779    9.473203    9.566544
H        4.749527    9.186833   10.628763
H        4.213601    8.749933    8.979641
H        4.338703   10.466185    9.453084
C        6.003348   11.157069    7.193751
H        5.726216   11.874263    7.976247
C        5.980691   11.567055    5.852679
H        5.699503   12.596427    5.593699
C        6.292734   10.640749    4.845956
H        6.240360   10.943764    3.792483
C        6.652904    9.314760    5.169377
C        6.886634    8.295618    4.022996
H        7.229473    7.370659    4.518419
C        5.545137    7.979986    3.278947
H        5.725621    7.262090    2.463358
H        5.109628    8.893323    2.846091
H        4.814658    7.538047    3.973934
C        8.567804    7.160738    7.183564
C        7.121279   10.486108    9.965678
H        6.703382   11.502378    9.922087
H        7.104788   10.154397   11.015509
H        8.167898   10.527009    9.630213
C        7.970121    8.773753    3.002730
H        8.164852    7.983100    2.261451
H        7.634512    9.672662    2.463871
H        8.915221    9.010494    3.513398
C        9.518246    7.202234    5.930352
H        9.176495    6.508349    5.150039
H        9.552534    8.218005    5.510430
H       10.538825    6.916910    6.228597
C        9.208247    8.107734    8.266450
H       10.258015    7.817414    8.425677
H        9.186082    9.153676    7.926615
H        8.684645    8.034212    9.228643
C        6.974979    4.495192    6.023604
H        7.701452    3.668327    5.997303
H        5.982984    4.084152    5.787292
H        7.242742    5.220955    5.242517
C        3.670192    5.424950    6.687160
H        3.994040    4.374942    6.827091
C        2.198932    5.563169    6.511207
C        1.382551    4.470378    6.383116
F        0.021730    4.533227    6.292256
F        1.823316    3.176595    6.369161
C        8.445213    5.691601    7.754724
H        8.588626    5.710548    8.847396
H        9.213532    5.029176    7.325087
C        6.164372    6.534517    7.464681
H        6.052870    6.778318    8.548254
B        4.681282    6.637343    6.842070
H        4.194986    7.704663    6.816229
H        1.739486    6.557124    6.521778
F        4.453505    5.939592    5.452225
63
2d_Int_2_B3LYP.log
N        1.230297    0.188522   -0.007964
C        0.936168   -2.091746    0.794839
C        0.218766   -2.789092    1.997579
H        0.795861   -3.667975    2.324946
H       -0.785872   -3.127417    1.703823
H        0.119418   -2.100609    2.850800
C        0.869091    1.602566   -0.227649
C        0.352757    2.403472    0.848475
C        0.271477    1.895212    2.316630
H        0.736807    0.896345    2.358395
C       -1.214545    1.764980    2.793202
H       -1.251017    1.355001    3.814618
H       -1.782134    1.097890    2.127074
H       -1.707449    2.748662    2.796717
C       -0.090175    3.718149    0.578303
H       -0.487917    4.328663    1.398602
C       -0.030792    4.255779   -0.716615
H       -0.387896    5.276605   -0.907539
C        0.494377    3.483219   -1.763905
H        0.541973    3.905454   -2.775328
C        0.954461    2.163583   -1.547699
C        1.527874    1.367612   -2.752875
H        2.020936    0.477874   -2.339122
C        0.399787    0.840369   -3.704594
H        0.836619    0.564113   -4.676449
H       -0.375628    1.601407   -3.873409
H       -0.031697   -0.068575   -3.228231
C        2.638528   -0.300121    0.324654
C        1.061883    2.830635    3.293172
H        0.602920    3.829055    3.339269
H        1.057549    2.402628    4.307730
H        2.106504    2.946117    2.967487
C        2.604722    2.199481   -3.526071
H        3.087512    1.564067   -4.284573
H        2.153355    3.060115   -4.041336
H        3.381591    2.574417   -2.841581
C        3.483062   -0.763121   -0.924379
H        2.896946   -1.419711   -1.581737
H        3.839760    0.101465   -1.501513
H        4.364045   -1.319352   -0.568561
C        3.463595    0.804240    1.071606
H        4.469734    0.416433    1.292637
H        3.565529    1.699749    0.440321
H        2.982638    1.088666    2.016946
C        1.086974   -3.107713   -0.405466
H        2.108782   -3.508373   -0.463800
H        0.399268   -3.955350   -0.271500
H        0.814781   -2.589087   -1.348935
C       -1.978258   -1.960643   -0.480577
H       -1.945922   -3.039965   -0.731648
C       -2.976822   -1.630810    0.476460
C       -3.863870   -2.570562    1.016493
F       -4.870583   -2.261780    1.878772
F       -3.848372   -3.896696    0.711288
C        2.330649   -1.528673    1.257857
H        2.255160   -1.177290    2.300751
H        3.124661   -2.290302    1.207948
C        0.167517   -0.779148    0.347487
H       -0.471124   -0.386650    1.162000
B       -0.943412   -0.948329   -1.056736
H       -1.386987    0.150883   -1.136255
H       -3.114966   -0.592255    0.804891
F       -0.209964   -1.381622   -2.161433
63
2d_Int_3_B3LYP.log
N        7.180848    7.463145    6.692388
C        7.073062    5.110579    7.170751
C        6.784465    4.081445    8.311957
H        7.409838    3.184795    8.180779
H        5.729946    3.767237    8.303758
H        7.008726    4.520118    9.296152
C        6.742762    8.863403    6.471869
C        6.265825    9.767382    7.484125
C        6.102754    9.396068    8.987871
H        6.550175    8.406983    9.157158
C        4.587105    9.307459    9.374377
H        4.481772    9.012163   10.429959
H        4.066995    8.563433    8.752416
H        4.091716   10.279940    9.235137
C        5.867539   11.074178    7.109065
H        5.499726   11.759255    7.882844
C        5.932149   11.516446    5.780516
H        5.624773   12.538427    5.521949
C        6.367761   10.630728    4.782360
H        6.385120   10.957655    3.734977
C        6.758838    9.313494    5.103138
C        7.111010    8.332748    3.952141
H        7.466687    7.411393    4.445170
C        5.820070    7.972553    3.142754
H        6.053666    7.229641    2.364386
H        5.396981    8.864776    2.657153
H        5.069456    7.549963    3.829275
C        8.605353    7.158483    7.136845
C        6.836834   10.408382    9.929669
H        6.381852   11.407859    9.871811
H        6.771271   10.061353   10.972553
H        7.899604   10.495704    9.658707
C        8.223767    8.881766    3.002484
H        8.491378    8.116886    2.256925
H        7.875980    9.775888    2.463661
H        9.129246    9.148780    3.566977
C        9.655503    7.684653    6.100017
H        9.509175    7.215544    5.117891
H        9.572765    8.776263    5.989145
H       10.670748    7.447206    6.452499
C        9.006173    7.736752    8.548277
H       10.039722    7.438959    8.781595
H        8.955733    8.834865    8.545945
H        8.353008    7.349197    9.342729
C        6.742872    4.464720    5.782794
H        7.400015    3.601554    5.595517
H        5.699907    4.111388    5.748763
H        6.892768    5.199426    4.977453
C        3.579433    5.719777    7.606213
H        3.623605    6.038207    8.665340
C        2.175816    5.965430    7.045529
C        1.384316    4.970636    6.572559
F        0.126993    5.153466    6.050524
F        1.740814    3.643265    6.550688
C        8.586501    5.577299    7.198087
H        9.085323    5.225736    8.115303
H        9.129610    5.155474    6.337687
C        6.267017    6.472016    7.378354
H        6.218392    6.628071    8.479559
B        4.764110    6.450452    6.795722
H        1.788879    6.990009    7.010945
F        4.485195    7.033017    5.651833
H        3.767736    4.630693    7.614014
73
2d_Int_4_B3LYP.log
N        7.007811    7.662474    6.950422
C        6.840329    5.371617    7.614726
C        6.380508    4.326995    8.683656
H        7.108008    3.501960    8.738808
H        5.403450    3.893040    8.424889
H        6.314026    4.788820    9.681171
C        6.701139    9.070038    6.608310
C        6.421325   10.114371    7.558335
C        6.250835    9.873529    9.086853
H        6.530488    8.831808    9.308218
C        4.751655   10.064138    9.494718
H        4.621332    9.864469   10.569998
H        4.116169    9.370415    8.923189
H        4.422295   11.093738    9.291635
C        6.223963   11.439462    7.098416
H        6.007996   12.229088    7.828613
C        6.300660   11.769007    5.738585
H        6.153657   12.806614    5.410909
C        6.537750   10.752994    4.799053
H        6.556868   10.996591    3.729360
C        6.729471    9.416610    5.208000
C        6.837405    8.305960    4.129329
H        7.129973    7.392716    4.674234
C        5.418456    8.056457    3.515581
H        5.434678    7.179283    2.850479
H        5.082469    8.929940    2.936767
H        4.718261    7.882965    4.353972
C        8.437374    7.319379    7.359000
C        7.157863   10.812128    9.951574
H        6.858627   11.864095    9.836719
H        7.064349   10.544733   11.015716
H        8.214198   10.719493    9.661517
C        7.892976    8.608545    3.019200
H        7.968152    7.751633    2.331709
H        7.607108    9.492719    2.429909
H        8.886649    8.790143    3.455454
C        9.394602    7.303460    6.110181
H        9.060245    6.572297    5.361876
H        9.428434    8.298367    5.642891
H       10.413829    7.035754    6.428602
C        9.094939    8.284385    8.415987
H       10.126230    7.954699    8.614441
H        9.128728    9.314353    8.032007
H        8.544417    8.274867    9.365882
C        6.868666    4.688053    6.206861
H        7.692740    3.959360    6.159835
H        5.932265    4.152245    6.004063
H        7.020698    5.439058    5.419411
C        2.199050    5.707116    6.198020
C        1.193143    5.059484    6.832261
F       -0.149145    5.238039    6.613110
F        1.395768    4.111484    7.833970
C        8.285030    5.878545    7.979385
H        8.382618    5.939332    9.075801
H        9.064205    5.193922    7.608345
C        6.016097    6.736933    7.649411
H        5.944306    6.986646    8.736505
B        4.488320    6.850097    6.974288
H        1.914899    6.440769    5.432196
O        3.509672    7.458549    8.288513
C        2.862366    6.904073    9.244700
C        1.866540    7.788298   10.043154
H        0.885667    7.286244   10.083103
H        2.233001    7.908842   11.076829
H        1.762856    8.776662    9.572277
C        2.970824    5.432800    9.678659
H        2.630417    5.333683   10.719047
H        2.314390    4.814518    9.009909
H        4.004873    5.075050    9.585129
C        3.688265    5.491260    6.473452
H        3.809788    4.634704    7.151572
H        4.155736    5.203488    5.514470
F        4.318934    7.895894    6.134283
73
2d_Prod_A_B3LYP.log
N        7.372733    7.806997    6.375482
C        7.274009    5.427965    6.640741
C        6.671588    4.241538    7.460358
H        7.338643    3.366600    7.418005
H        5.690732    3.948742    7.054588
H        6.537758    4.526573    8.514903
C        6.902402    9.208747    6.246427
C        6.186887    9.945500    7.255230
C        5.797791    9.371407    8.650213
H        6.316489    8.413360    8.792395
C        4.258590    9.091915    8.725300
H        3.995038    8.696536    9.718659
H        3.962845    8.350786    7.966608
H        3.685230   10.015778    8.556533
C        5.759729   11.265988    6.973073
H        5.207512   11.821132    7.741211
C        6.025015   11.883673    5.742833
H        5.688609   12.912089    5.555917
C        6.703352   11.165117    4.746473
H        6.884537   11.630072    3.769202
C        7.132624    9.839480    4.972324
C        7.766413    9.048493    3.796440
H        8.114365    8.095804    4.228689
C        6.672680    8.707519    2.730029
H        7.117701    8.138768    1.898964
H        6.217164    9.622363    2.322145
H        5.892371    8.092125    3.208279
C        8.707654    7.495547    7.056068
C        6.236738   10.313124    9.820953
H        5.689399   11.266473    9.795197
H        6.029993    9.825865   10.786461
H        7.314014   10.529295    9.764339
C        8.973767    9.794205    3.142705
H        9.437739    9.154807    2.375688
H        8.648004   10.726705    2.657828
H        9.737766   10.044077    3.894009
C        9.913523    7.892439    6.131365
H        9.872869    7.352826    5.175007
H        9.905503    8.973749    5.930666
H       10.860333    7.640550    6.633260
C        8.938177    8.205830    8.443416
H        9.945067    7.960173    8.814037
H        8.865768    9.298125    8.335026
H        8.208854    7.872470    9.194167
C        7.478563    4.992430    5.152024
H        8.228817    4.189392    5.087632
H        6.537886    4.616995    4.719925
H        7.822559    5.846600    4.550753
C        1.583934    5.483034    6.699049
C        1.458925    6.299459    8.030153
C        0.285428    6.738683    8.490532
C        8.637144    5.924729    7.257784
H        8.664529    5.688804    8.333937
H        9.495955    5.425659    6.781371
C        6.375158    6.730500    6.749934
H        6.060556    6.787748    7.815094
H        2.405673    6.467727    8.562089
F        5.057160    7.043198    4.538189
B        5.053932    6.712304    5.826426
O        3.900590    6.293464    6.453412
C        2.650400    6.163167    5.667113
C        2.821106    5.188209    4.450584
H        3.540211    5.602618    3.728507
H        3.178508    4.209575    4.805885
H        1.847327    5.051375    3.956371
C        2.116827    7.563334    5.210343
H        2.054639    8.247008    6.070399
H        2.786489    7.997171    4.452298
H        1.111535    7.445064    4.777884
H        0.194467    7.297727    9.429922
H       -0.641922    6.552711    7.932312
F        2.019473    4.173643    6.992002
F        0.336923    5.388230    6.054730
63
2d_TS_1_B3LYP.log
N        7.124322    7.600806    7.086471
C        7.013801    5.169542    7.091067
C        6.361131    4.099339    8.029022
H        7.034001    3.233593    8.126804
H        5.403006    3.745051    7.622739
H        6.183989    4.516844    9.031959
C        6.751651    8.949893    6.617356
C        6.404091    9.959383    7.573812
C        6.278750    9.638144    9.087990
H        6.638411    8.605708    9.231530
C        4.775841    9.686409    9.528521
H        4.683155    9.393989   10.586159
H        4.172539    8.997330    8.918717
H        4.367887   10.701665    9.411985
C        6.069862   11.255836    7.120005
H        5.810687   12.031335    7.851812
C        6.035975   11.556444    5.749363
H        5.771370   12.567674    5.412242
C        6.304636   10.547919    4.809924
H        6.234362   10.775607    3.738843
C        6.657329    9.239699    5.214666
C        6.880740    8.157886    4.121521
H        7.257810    7.254667    4.625748
C        5.541724    7.777511    3.397100
H        5.770906    7.149078    2.522275
H        5.023767    8.680585    3.041294
H        4.858949    7.203721    4.057479
C        8.549400    7.179480    7.398321
C        7.130577   10.597953    9.981915
H        6.764397   11.632442    9.904440
H        7.062223   10.288165   11.036246
H        8.188970   10.582717    9.683102
C        7.952242    8.612848    3.073846
H        8.166838    7.787566    2.377431
H        7.590798    9.469749    2.486483
H        8.890850    8.903438    3.569085
C        9.522940    7.441639    6.190893
H        9.246719    6.843971    5.312249
H        9.506012    8.506482    5.915262
H       10.548838    7.174030    6.485546
C        9.148943    7.918877    8.648019
H       10.165544    7.541872    8.838055
H        9.209259    9.001056    8.462940
H        8.539486    7.741811    9.545184
C        7.206111    4.549819    5.664327
H        7.824205    3.641150    5.733276
H        6.233953    4.279516    5.226666
H        7.704818    5.257255    4.987157
C        3.713889    5.574748    6.163627
H        4.088163    4.525182    6.216748
C        2.303270    5.595936    6.771547
C        1.647481    4.460568    7.128799
F        0.394546    4.423016    7.687305
F        2.166324    3.195453    7.003636
C        8.391759    5.639783    7.697115
H        8.383261    5.482006    8.787711
H        9.233611    5.066996    7.277376
C        6.186294    6.510380    7.014380
H        5.401330    6.488787    8.039080
B        4.716261    6.707250    6.691133
H        4.299761    7.798159    6.732161
H        1.801159    6.558119    6.917972
F        3.666072    5.955055    4.762740
63
2d_TS_2_B3LYP.log
N        7.131916    7.499400    6.740437
C        6.957418    5.173122    7.314598
C        6.408147    4.162050    8.373796
H        7.066119    3.281576    8.443150
H        5.400802    3.814685    8.100597
H        6.353598    4.632619    9.367397
C        6.745928    8.903909    6.486808
C        6.297718    9.811579    7.509026
C        6.139706    9.413121    9.005215
H        6.570091    8.409852    9.142689
C        4.625044    9.337882    9.395970
H        4.518367    9.003123   10.439751
H        4.097856    8.628966    8.740106
H        4.148748   10.324826    9.296929
C        5.931466   11.129988    7.148463
H        5.587306   11.819809    7.928948
C        5.991432   11.573382    5.819099
H        5.703153   12.602370    5.566255
C        6.400355   10.684060    4.813464
H        6.416702   11.017624    3.768420
C        6.771939    9.356820    5.122078
C        7.123588    8.383358    3.964686
H        7.556394    7.487968    4.438895
C        5.823559    7.923684    3.224975
H        6.089724    7.352508    2.321990
H        5.209690    8.785807    2.924837
H        5.244780    7.261082    3.913328
C        8.554407    7.139340    7.165641
C        6.897553   10.391467    9.963830
H        6.463344   11.401089    9.924590
H        6.825992   10.028199   11.000873
H        7.961219   10.460935    9.692144
C        8.170108    8.984794    2.971107
H        8.470776    8.220020    2.238258
H        7.750462    9.838625    2.418491
H        9.070627    9.327211    3.503792
C        9.558254    7.159934    5.953026
H        9.255744    6.449219    5.171671
H        9.616218    8.167228    5.515821
H       10.561871    6.878498    6.307356
C        9.156660    8.092802    8.264884
H       10.194921    7.793571    8.474983
H        9.159594    9.134934    7.912222
H        8.586630    8.035206    9.201510
C        7.022355    4.481450    5.912354
H        7.709798    3.621331    5.939741
H        6.028643    4.124775    5.605069
H        7.375497    5.190972    5.150858
C        3.619978    5.426260    6.797421
H        3.823355    4.385773    6.464991
C        2.278308    5.625244    7.211830
C        1.330312    4.584820    7.234108
F        0.056699    4.725704    7.677696
F        1.588209    3.316176    6.830278
C        8.388770    5.676058    7.737016
H        8.456754    5.704310    8.836906
H        9.184040    5.009962    7.365774
C        6.119138    6.515120    7.283461
H        5.872413    6.752619    8.342893
B        4.678313    6.571562    6.441453
H        4.194121    7.644381    6.592665
H        1.929188    6.610678    7.547886
F        4.735174    6.183494    5.053665
63
2d_TS_3_B3LYP.log
N        1.324676    0.115765   -0.018310
C        1.172212   -2.243491    0.326541
C        0.530858   -3.379313    1.186964
H        1.195905   -4.255997    1.226085
H       -0.429215   -3.696514    0.751176
H        0.349489   -3.036521    2.217391
C        0.925491    1.510855   -0.291236
C        0.340127    2.398155    0.678556
C        0.011915    1.983356    2.142232
H        0.397673    0.966211    2.308585
C       -1.537556    1.951352    2.370046
H       -1.764836    1.596725    3.387774
H       -2.020507    1.279411    1.645250
H       -1.969050    2.956259    2.250417
C       -0.009922    3.713852    0.291254
H       -0.453787    4.388022    1.034259
C        0.189138    4.173167   -1.018531
H       -0.090073    5.199121   -1.293050
C        0.723160    3.301526   -1.980374
H        0.845334    3.645388   -3.015008
C        1.088673    1.979778   -1.642905
C        1.582638    1.024409   -2.762831
H        1.989753    0.138172   -2.250881
C        0.375665    0.534378   -3.632589
H        0.750668   -0.024445   -4.503922
H       -0.220993    1.384056   -3.996637
H       -0.253599   -0.144385   -3.014504
C        2.689102   -0.225493    0.570886
C        0.682788    2.930722    3.192658
H        0.285190    3.952946    3.111630
H        0.481130    2.563748    4.211119
H        1.771985    2.970297    3.046784
C        2.705719    1.662211   -3.643417
H        3.098901    0.910790   -4.345576
H        2.320488    2.508000   -4.232303
H        3.538698    2.024431   -3.021550
C        3.848718    0.003057   -0.467330
H        3.726945   -0.637660   -1.351331
H        3.872252    1.053901   -0.791678
H        4.814415   -0.236249    0.003824
C        3.066291    0.602722    1.857187
H        4.066763    0.301047    2.203265
H        3.087789    1.678861    1.630420
H        2.353082    0.423449    2.673008
C        1.378498   -2.746068   -1.146443
H        2.164051   -2.163210   -1.645862
H        1.670963   -3.806742   -1.161467
H        0.442708   -2.594671   -1.713338
C       -2.350228   -1.569411    0.085749
H       -3.161624   -1.937402   -0.580306
C       -2.738122   -1.541732    1.456060
C       -4.011431   -1.945823    1.878155
F       -4.398545   -2.000360    3.178258
F       -4.999673   -2.347624    1.038041
C        2.537126   -1.758646    0.943522
H        2.510666   -1.867924    2.040285
H        3.388237   -2.346940    0.564787
C        0.303048   -0.920375    0.368189
H       -0.027368   -0.780721    1.423385
B       -1.067226   -0.940505   -0.581464
H       -1.567637    0.179964   -0.443137
H       -2.041614   -1.224984    2.241912
F       -0.886986   -1.282437   -1.915380
73
2d_TS_4_B3LYP.log
N        7.049025    7.505218    6.722650
C        6.924302    5.202058    7.400888
C        6.594570    4.194115    8.549519
H        7.261311    3.320317    8.482969
H        5.557011    3.836965    8.482620
H        6.739521    4.665685    9.533387
C        6.691451    8.936208    6.539523
C        6.482517    9.892962    7.596810
C        6.512394    9.553319    9.117790
H        6.823361    8.505290    9.235644
C        5.079293    9.709207    9.737115
H        5.029640    9.198620   10.711030
H        4.310348    9.296805    9.056714
H        4.852555   10.773737    9.898513
C        6.167102   11.232928    7.262547
H        6.006127   11.955822    8.071739
C        6.054227   11.659661    5.932160
H        5.816409   12.707230    5.704572
C        6.225643   10.728210    4.897111
H        6.107018   11.046929    3.853874
C        6.531980    9.378962    5.177456
C        6.614840    8.375674    3.994783
H        6.954212    7.422343    4.434338
C        5.193827    8.141225    3.381469
H        5.250116    7.407395    2.562536
H        4.776729    9.077765    2.981893
H        4.524768    7.753016    4.165225
C        8.516848    7.135670    6.959063
C        7.531650   10.440677    9.909332
H        7.241812   11.500816    9.870933
H        7.551626   10.129891   10.965568
H        8.547322   10.344724    9.499567
C        7.619747    8.826078    2.885315
H        7.709409    8.039865    2.119602
H        7.273636    9.745965    2.390534
H        8.618293    9.015703    3.305694
C        9.334616    7.210372    5.619642
H        8.905372    6.547652    4.855509
H        9.344547    8.239567    5.233284
H       10.374572    6.901047    5.805875
C        9.277405    8.027053    8.009317
H       10.324706    7.694890    8.075519
H        9.267499    9.082098    7.699127
H        8.827653    7.943197    9.007461
C        6.631082    4.538398    6.013577
H        7.286510    3.667584    5.859101
H        5.586926    4.193197    5.955205
H        6.807560    5.259877    5.202456
C        3.544357    5.647875    7.916887
H        3.857247    5.558431    8.969145
C        2.123151    6.214527    7.857917
C        1.237054    5.937744    6.871203
F        0.005492    6.556399    6.752194
F        1.440432    5.041672    5.852420
C        8.430761    5.648076    7.484545
H        8.766004    5.607302    8.533547
H        9.078593    4.978181    6.897066
C        6.160981    6.591985    7.549292
H        6.183540    6.834654    8.636176
B        4.618996    6.518907    7.074860
H        1.830428    6.956369    8.608684
F        4.228389    7.074922    5.952387
H        3.541589    4.623341    7.497846
C        1.563635   10.855866    8.152218
H        0.535004   10.686326    8.509855
H        2.230099   11.011586    9.012901
H        1.561898   11.762438    7.525295
C        1.108671    9.254443    6.100808
H        1.719379    9.020504    5.215000
H        0.519210    8.350533    6.358057
H        0.423827   10.080586    5.863693
C        2.038800    9.630252    7.303557
O        3.074838    8.976454    7.579136
73
2d_TS_5A_B3LYP.log
N        6.961258    7.602283    6.887742
C        6.700594    5.287325    7.404567
C        6.202508    4.188429    8.402148
H        6.855630    3.303994    8.337995
H        5.174704    3.861588    8.184309
H        6.237540    4.560661    9.437537
C        6.699786    9.030720    6.592146
C        6.368665   10.036295    7.567538
C        6.117472    9.743254    9.076147
H        6.360908    8.687798    9.272236
C        4.606119    9.959467    9.423123
H        4.423526    9.729428   10.484577
H        3.981066    9.299428    8.801110
H        4.310763   11.003033    9.240622
C        6.202513   11.380402    7.151674
H        5.947362   12.140094    7.900702
C        6.358128   11.765945    5.813869
H        6.231756   12.816746    5.521547
C        6.651147   10.789160    4.849117
H        6.736559   11.077539    3.793986
C        6.815997    9.435780    5.211473
C        7.006460    8.379825    4.088867
H        7.267452    7.440857    4.603632
C        5.640723    8.148809    3.359617
H        5.725474    7.321346    2.638377
H        5.324396    9.054179    2.820207
H        4.889809    7.901892    4.132109
C        8.362446    7.203851    7.342053
C        7.008299   10.625677   10.014186
H        6.746140   11.689503    9.919743
H        6.854515   10.327705   11.063078
H        8.074595   10.509515    9.772950
C        8.136452    8.744718    3.074239
H        8.274407    7.920494    2.357163
H        7.881118    9.650861    2.504753
H        9.092764    8.918464    3.589786
C        9.399150    7.292728    6.163655
H        9.120225    6.626207    5.336312
H        9.461468    8.323079    5.784570
H       10.394975    6.997125    6.528007
C        8.951477    8.058345    8.527230
H        9.957887    7.688595    8.776395
H        9.033184    9.115925    8.237256
H        8.326054    7.981562    9.426693
C        6.727665    4.715926    5.946826
H        7.493508    3.928922    5.867775
H        5.763697    4.278260    5.657436
H        6.973297    5.516423    5.235578
C        2.121866    5.448073    6.759516
C        1.769809    5.110930    8.097459
F        0.464783    5.200622    8.541319
F        2.447752    4.123779    8.781417
C        8.162050    5.711843    7.813326
H        8.266321    5.655346    8.909057
H        8.917019    5.044522    7.368367
C        5.928638    6.679000    7.526124
H        5.864777    6.862645    8.625122
B        4.395142    6.950378    6.896465
H        1.390109    6.058692    6.205395
O        3.413214    7.513377    7.927620
C        2.724972    6.914826    8.905081
C        1.442392    7.689324    9.335434
H        0.605479    6.972474    9.417384
H        1.597410    8.179229   10.309844
H        1.196181    8.449066    8.579086
C        3.473386    6.198753   10.074235
H        2.750027    5.700913   10.736516
H        4.197129    5.459735    9.705905
H        4.012638    6.964408   10.658051
C        3.513735    5.445830    6.347460
H        4.065172    4.601366    6.777872
H        3.633342    5.489896    5.254998
F        4.356705    7.826110    5.863743
