63
2c_B3PW91.log
H        4.426926    7.629601    6.338079
C        6.273291    6.415460    6.844555
N        7.144251    7.455166    6.790044
B        4.735028    6.503021    6.446538
H        4.745600    5.970171    5.383733
C        7.078383    5.132991    7.229500
C        6.758540    4.735477    8.707230
H        7.373580    3.868901    8.989906
H        5.700737    4.463892    8.810721
H        6.976768    5.558848    9.400866
C        6.744099    8.860468    6.468366
C        6.333723    9.730984    7.519697
C        6.071612    9.247469    8.965991
H        6.427153    8.208775    9.047871
C        4.537958    9.243830    9.247418
H        4.343812    8.835509   10.249780
H        4.013075    8.625916    8.505321
H        4.133869   10.264692    9.203755
C        6.053054   11.074232    7.193444
H        5.735225   11.759262    7.987614
C        6.151501   11.540399    5.877228
H        5.930803   12.590658    5.647838
C        6.488951   10.653441    4.848008
H        6.512147   11.010421    3.812167
C        6.782011    9.299423    5.112397
C        7.022960    8.343905    3.918615
H        7.327947    7.364611    4.320885
C        5.692057    8.134738    3.133881
H        5.852302    7.419007    2.314646
H        5.342537    9.083664    2.703994
H        4.914328    7.738901    3.801628
C        8.621794    7.109903    7.098635
C        6.810430   10.109511   10.031694
H        6.423583   11.137575   10.041222
H        6.652333    9.677772   11.030459
H        7.891353   10.150488    9.839463
C        8.135426    8.856766    2.956592
H        8.330760    8.101297    2.181964
H        7.822485    9.782620    2.455210
H        9.073264    9.055837    3.492570
C        9.585887    7.689288    6.025475
H        9.385128    7.259203    5.037045
H        9.496868    8.782903    5.970523
H       10.616966    7.437222    6.311125
C        9.040166    7.668221    8.491795
H       10.081489    7.376138    8.687845
H        8.980461    8.764327    8.499611
H        8.409735    7.267243    9.295167
C        6.725211    3.945421    6.285493
H        7.336550    3.070217    6.550618
H        5.664450    3.680663    6.383136
H        6.923044    4.209528    5.237351
C        3.731237    5.685319    7.453035
H        3.897645    4.596449    7.443121
H        3.846308    6.017314    8.500943
C        2.260614    5.896059    7.066511
C        1.458523    4.904672    6.567836
F        1.743810    7.164990    7.211784
F        0.145631    5.077030    6.192306
F        1.876052    3.605577    6.393233
C        8.581726    5.548888    7.071590
H        9.207848    5.125482    7.870155
H        8.967850    5.189878    6.105787
63
2c_Int_1_B3PW91.log
N        7.106236    7.373665    6.716270
C        7.220789    4.998188    7.173808
C        7.089941    4.113602    8.448733
H        7.785853    3.263762    8.394099
H        6.070360    3.714069    8.544239
H        7.321243    4.692400    9.353721
C        6.512698    8.695978    6.450938
C        5.923424    9.557053    7.436453
C        5.919583    9.269788    8.959482
H        6.422896    8.309519    9.132084
C        4.480697    9.165264    9.547068
H        4.540218    9.051665   10.639207
H        3.937219    8.295241    9.144056
H        3.902216   10.073911    9.332764
C        5.329664   10.770949    7.026520
H        4.882155   11.423648    7.784562
C        5.304926   11.167080    5.686551
H        4.840039   12.118199    5.398796
C        5.877860   10.335626    4.718259
H        5.856072   10.635280    3.664057
C        6.470177    9.109666    5.074847
C        7.050199    8.216120    3.955633
H        7.442048    7.320885    4.469076
C        5.952624    7.772161    2.943502
H        6.385231    7.091263    2.195891
H        5.532907    8.639300    2.414422
H        5.134100    7.249558    3.456013
C        8.508310    7.179239    7.235956
C        6.713619   10.373069    9.725904
H        6.186732   11.336015    9.678684
H        6.821534   10.092781   10.783813
H        7.716433   10.512703    9.298575
C        8.203270    8.927833    3.186666
H        8.669068    8.230665    2.474852
H        7.818229    9.786918    2.619415
H        8.977821    9.292119    3.874264
C        9.548772    7.961523    6.380968
H        9.522316    7.632031    5.335717
H        9.344133    9.040738    6.419437
H       10.559181    7.786497    6.776496
C        8.767277    7.544204    8.742141
H        9.787983    7.237421    9.010888
H        8.683126    8.624572    8.907606
H        8.070905    7.022885    9.411416
C        6.939396    4.117845    5.915576
H        7.693468    3.320983    5.836703
H        5.950181    3.640017    5.975060
H        6.984370    4.725442    5.001008
C        3.710526    5.172146    7.029606
H        3.138452    4.583026    6.297083
H        3.918357    4.559200    7.918264
C        2.882814    6.403340    7.468361
C        2.137184    7.163696    6.594171
F        2.929194    6.750993    8.801643
F        1.407441    8.257993    6.967605
F        2.019788    6.880501    5.263082
C        8.659235    5.628080    7.055496
H        9.344712    5.202867    7.803857
H        9.073725    5.417071    6.058614
C        6.246434    6.267253    7.256550
H        6.013347    6.404188    8.336563
B        4.918630    5.983846    6.436154
H        4.788664    6.412763    5.353191
73
2c_Int_2_B3PW91.log
N        6.955916    7.270200    6.307392
C        6.822710    5.024480    7.247322
C        6.276388    4.185807    8.442985
H        7.024250    3.439457    8.749645
H        5.359625    3.647556    8.167936
H        6.058736    4.828721    9.307549
C        6.548695    8.693665    6.243504
C        6.077432    9.490427    7.345479
C        6.008243    9.016894    8.823016
H        6.499494    8.036548    8.902920
C        4.534238    8.864328    9.306857
H        4.516918    8.505923   10.346579
H        3.970919    8.152453    8.685186
H        4.017597    9.833484    9.271227
C        5.648240   10.814086    7.106252
H        5.276668   11.408753    7.948059
C        5.696436   11.395559    5.836192
H        5.364344   12.430159    5.686949
C        6.175402   10.639338    4.762428
H        6.217161   11.082707    3.760787
C        6.586678    9.306324    4.945160
C        7.055072    8.502132    3.714560
H        7.279587    7.492916    4.101339
C        5.932220    8.393002    2.642316
H        6.254354    7.737963    1.819240
H        5.693618    9.379029    2.219462
H        5.015043    7.980560    3.082185
C        8.376960    6.950401    6.787155
C        6.766681    9.991166    9.777425
H        6.253734   10.959769    9.845292
H        6.812388    9.559640   10.788017
H        7.793120   10.170414    9.429246
C        8.330968    9.119166    3.069352
H        8.712875    8.463133    2.273308
H        8.105634   10.099701    2.626111
H        9.125781    9.259321    3.814705
C        9.320027    6.645378    5.569489
H        8.878554    5.900299    4.897111
H        9.519403    7.558513    4.996337
H       10.281082    6.256544    5.935925
C        9.079567    8.076723    7.612099
H       10.112686    7.771383    7.831525
H        9.111830    9.014845    7.041209
H        8.569396    8.259895    8.563603
C        7.002446    4.068607    6.030744
H        7.782076    3.323487    6.247911
H        6.067431    3.531226    5.821881
H        7.289452    4.621281    5.128153
C        3.363537    5.370715    6.918353
H        3.063490    4.465737    6.364748
H        3.744750    5.026246    7.891635
C        2.089314    6.169173    7.210738
C        0.930145    6.052935    6.492341
F        2.139123    7.063242    8.254334
F       -0.231477    6.746080    6.700023
F        0.830052    5.195358    5.399795
C        8.190444    5.663124    7.658158
H        8.144422    5.948077    8.720903
H        9.029396    4.962121    7.533406
C        5.949550    6.307385    6.946356
H        5.657143    6.677019    7.949286
B        4.542079    6.217576    6.122923
H        4.169744    7.289558    5.801761
C        4.010951    5.434037    3.758682
C        4.428346    4.552597    2.570283
H        3.624788    3.830984    2.350169
H        4.572288    5.184943    1.679184
H        5.359892    4.016279    2.797901
C        2.708460    6.210935    3.672763
H        2.850341    7.219587    4.091615
H        2.373312    6.269134    2.629346
H        1.921021    5.708173    4.299944
O        4.800611    5.430617    4.779876
73
2c_Prod_A_B3PW91.log
N        7.139726    7.431319    6.642022
C        7.097616    5.049379    6.796274
C        6.668685    3.829981    7.661108
H        7.312573    2.963767    7.450274
H        5.628117    3.548486    7.444306
H        6.744983    4.066962    8.731696
C        6.653849    8.825505    6.659695
C        6.137217    9.512829    7.810475
C        5.999639    8.882241    9.220812
H        6.507921    7.909792    9.219975
C        4.502038    8.632137    9.572196
H        4.418659    8.174350   10.568678
H        4.039449    7.954372    8.841640
H        3.938768    9.575766    9.576338
C        5.679193   10.841373    7.674296
H        5.281077   11.356986    8.555247
C        5.723204   11.518488    6.452551
H        5.370470   12.554663    6.380173
C        6.199958   10.849471    5.320588
H        6.206709   11.360791    4.351032
C        6.647115    9.517200    5.399792
C        7.052954    8.799653    4.092998
H        7.383007    7.793451    4.399297
C        5.828308    8.644763    3.141998
H        6.117953    8.079931    2.243731
H        5.450782    9.626897    2.823957
H        5.013680    8.105421    3.643743
C        8.565197    7.104714    7.058300
C        6.667473    9.754000   10.326000
H        6.145475   10.712412   10.448886
H        6.634358    9.222491   11.288202
H        7.718114    9.961818   10.081360
C        8.207252    9.525313    3.341990
H        8.520378    8.931561    2.470805
H        7.880229   10.510927    2.981959
H        9.079489    9.670211    3.992814
C        9.589213    7.585317    5.981488
H        9.372162    7.140399    5.002354
H        9.563566    8.679273    5.889814
H       10.604511    7.289154    6.281425
C        9.026242    7.714710    8.427121
H       10.079107    7.452719    8.603849
H        8.941977    8.809656    8.409987
H        8.435084    7.323726    9.264408
C        7.014103    4.676978    5.286489
H        7.731753    3.878167    5.049385
H        6.007567    4.319642    5.024939
H        7.245031    5.552904    4.666058
O        3.829867    5.638970    7.100983
C        1.776793    6.920449    6.425149
H        1.791472    7.425855    7.400883
H        2.288818    7.551518    5.685773
H        0.731240    6.784149    6.113948
C        1.669607    4.587563    7.575639
C        1.711520    5.173041    9.054949
C        0.609892    5.626260    9.678567
H       -0.351845    5.610240    9.160481
H        0.638969    6.010934   10.701468
F        2.945404    5.144092    9.637013
F        0.338456    4.468881    7.157772
F        2.248302    3.309451    7.574795
C        8.545648    5.530818    7.157791
H        8.794560    5.222671    8.184522
H        9.291615    5.083692    6.483950
C        6.234766    6.331707    7.129462
H        6.122297    6.327043    8.235584
C        2.469669    5.529971    6.520791
C        2.495356    4.803374    5.142911
H        3.039219    5.403304    4.400755
H        2.980920    3.822220    5.244304
H        1.464358    4.652486    4.792196
B        4.792762    6.326443    6.441731
H        4.593956    6.869591    5.419835
73
2c_Prod_B_B3PW91.log
N        6.650429    7.344969    6.308162
C        6.578626    5.177247    7.567277
C        6.055627    4.853850    9.001269
H        6.695458    4.097428    9.478997
H        5.031728    4.455374    8.957380
H        6.049259    5.749854    9.635765
C        6.308583    8.768012    6.472339
C        6.080836    9.430466    7.725434
C        6.182297    8.724683    9.099331
H        6.572449    7.710986    8.931458
C        4.778863    8.611429    9.770435
H        4.849491    8.026635   10.699086
H        4.050460    8.125855    9.100284
H        4.396915    9.610075   10.024079
C        5.736319   10.798259    7.731702
H        5.557543   11.296091    8.691496
C        5.631438   11.538668    6.549556
H        5.373710   12.604335    6.585428
C        5.851216   10.902585    5.323373
H        5.759178   11.472557    4.391471
C        6.170886    9.532823    5.267004
C        6.339980    8.853640    3.892227
H        6.494547    7.783369    4.117833
C        5.059431    9.013649    3.020216
H        5.170867    8.453980    2.080218
H        4.890444   10.068963    2.764209
H        4.166714    8.641403    3.547819
C        8.086030    6.883704    6.484763
C        7.170336    9.449229   10.062887
H        6.804904   10.450971   10.326127
H        7.276250    8.869840   10.991717
H        8.164550    9.555600    9.606775
C        7.581159    9.399799    3.127234
H        7.717246    8.853252    2.182440
H        7.456386   10.466365    2.891268
H        8.495091    9.286685    3.726885
C        8.599365    6.238967    5.148630
H        7.856243    5.536764    4.750450
H        8.773659    7.017193    4.394506
H        9.544761    5.703885    5.319001
C        9.062620    8.035205    6.868245
H       10.081234    7.631416    6.958034
H        9.066016    8.814770    6.094555
H        8.783530    8.492569    7.825040
C        6.598665    3.832684    6.775228
H        7.300178    3.132298    7.251026
H        5.602563    3.367003    6.778711
H        6.905211    3.980773    5.733020
C        3.087882    5.850963    6.069170
H        2.453577    5.591400    5.208053
H        2.860249    5.118415    6.863904
C        2.648928    7.229728    6.597963
C        2.336570    8.280578    5.778364
F        2.596848    7.387771    7.967647
F        1.935240    9.517942    6.206421
F        2.384487    8.188324    4.406277
C        8.013412    5.804711    7.621277
H        8.169208    6.293303    8.595364
H        8.794340    5.038905    7.501542
C        5.690352    6.313813    6.885857
H        5.097178    6.793120    7.684163
B        4.662585    5.798762    5.750691
H        3.479535    5.495355    3.363259
C        4.391412    4.870021    3.472486
C        5.248423    4.998938    2.181559
H        6.148550    4.373054    2.255905
H        4.659820    4.672921    1.312263
H        5.555156    6.042779    2.030297
C        3.972575    3.392491    3.727635
H        3.381350    3.026274    2.876144
H        4.862201    2.756762    3.837565
H        3.362905    3.310798    4.638213
O        5.217716    5.371709    4.591246
63
2c_TS_1_B3PW91.log
H        4.413315    7.438306    5.827890
C        6.239913    6.340896    6.665565
N        7.119387    7.476975    6.712315
B        4.775751    6.419016    6.274106
H        5.994114    5.992025    5.458381
C        7.004737    5.156805    7.353923
C        6.538184    5.043322    8.838034
H        7.049301    4.203628    9.330330
H        5.446168    4.882825    8.877851
H        6.772316    5.961761    9.391599
C        6.678086    8.834832    6.372584
C        6.131156    9.685007    7.384966
C        5.850027    9.170973    8.814939
H        6.280220    8.159828    8.883250
C        4.314326    9.053021    9.054032
H        4.119853    8.627272   10.049240
H        3.854794    8.400121    8.299166
H        3.833805   10.040007    8.999450
C        5.763913   11.004599    7.052678
H        5.349387   11.657111    7.829756
C        5.905371   11.489747    5.747475
H        5.618513   12.521351    5.507662
C        6.379032   10.639217    4.742042
H        6.444470   11.006492    3.711471
C        6.758276    9.311279    5.025374
C        7.164487    8.394543    3.846646
H        7.494466    7.434450    4.273677
C        5.936605    8.113358    2.927236
H        6.217308    7.410958    2.128804
H        5.580511    9.042289    2.460537
H        5.109534    7.676823    3.503641
C        8.543714    7.150722    7.094977
C        6.494018   10.065906    9.913719
H        6.044965   11.068663    9.917141
H        6.330959    9.616409   10.903985
H        7.575762   10.173184    9.756141
C        8.329287    8.986492    2.999396
H        8.634121    8.264777    2.227709
H        8.015734    9.910979    2.495554
H        9.202255    9.214289    3.625361
C        9.592457    7.570139    6.014044
H        9.415375    7.054262    5.062311
H        9.558532    8.655034    5.846188
H       10.599280    7.306324    6.367484
C        8.964281    7.848105    8.431601
H       10.005419    7.585832    8.666416
H        8.897942    8.939325    8.327145
H        8.330238    7.532045    9.268676
C        6.825015    3.776921    6.653795
H        7.557581    3.066156    7.062750
H        5.824036    3.363102    6.827703
H        6.991449    3.858519    5.570127
C        3.705314    5.239007    6.390277
H        2.953097    5.326004    5.590218
H        4.138321    4.229830    6.320456
C        2.941518    5.338443    7.724672
C        1.675224    5.848774    7.832725
F        3.583922    4.885531    8.861805
F        0.979836    5.948340    9.011569
F        0.954490    6.309359    6.760953
C        8.506980    5.592008    7.247997
H        9.082065    5.264585    8.126562
H        8.958338    5.129732    6.356937
73
2c_TS_2_B3PW91.log
N        7.099415    7.412078    6.532786
C        6.873137    5.062162    6.879566
C        6.273542    3.921504    7.750038
H        6.927409    3.037993    7.716756
H        5.282309    3.625610    7.378868
H        6.173839    4.238155    8.798096
C        6.736538    8.840194    6.422112
C        6.262858    9.671736    7.494449
C        6.021854    9.191370    8.950202
H        6.350015    8.146586    9.034490
C        4.508236    9.252635    9.321246
H        4.351449    8.810445   10.315901
H        3.876371    8.715800    8.594979
H        4.165907   10.295984    9.357436
C        5.952416   11.024269    7.232143
H        5.591394   11.652237    8.054224
C        6.093288   11.585182    5.960014
H        5.852211   12.641853    5.790639
C        6.520860   10.775374    4.902886
H        6.600764   11.196641    3.894101
C        6.828548    9.417687    5.109366
C        7.192021    8.549760    3.884333
H        7.423202    7.551593    4.290754
C        5.974836    8.416310    2.920821
H        6.227994    7.748337    2.084421
H        5.692327    9.394605    2.506670
H        5.106786    7.999473    3.449276
C        8.477392    7.008884    7.042378
C        6.836644   10.026694    9.984533
H        6.494285   11.070107   10.003334
H        6.701534    9.605748   10.991538
H        7.908509   10.020269    9.747073
C        8.421566    9.096781    3.102354
H        8.697761    8.397886    2.299335
H        8.192831   10.068902    2.643313
H        9.290105    9.225413    3.761802
C        9.564010    7.205873    5.935416
H        9.315101    6.644768    5.026263
H        9.659716    8.269573    5.680991
H       10.536481    6.852810    6.307255
C        8.983530    7.781682    8.306822
H        9.994581    7.433814    8.562073
H        9.031053    8.860326    8.105511
H        8.335347    7.607766    9.173808
C        6.955229    4.609399    5.394036
H        7.535459    3.678954    5.317434
H        5.944535    4.450272    4.984508
H        7.451954    5.381260    4.794036
C        3.365386    6.005669    7.219794
H        3.069878    5.027558    6.802673
H        3.604600    5.838125    8.284069
C        2.137452    6.921892    7.106857
C        0.952422    6.530405    6.546407
F        2.267894    8.209478    7.581697
F       -0.155632    7.325784    6.416276
F        0.743214    5.262965    6.043604
C        8.291092    5.484054    7.391754
H        8.344834    5.347092    8.482777
H        9.080919    4.869571    6.934444
C        6.084779    6.426056    7.051991
H        5.945862    6.522566    8.153526
B        4.631455    6.534521    6.404191
H        4.461371    7.173115    5.433108
C        3.465311    4.477580    3.541772
C        4.162086    3.878408    2.285736
H        3.769212    2.869077    2.088062
H        3.947484    4.504839    1.406578
H        5.248626    3.821145    2.435902
C        1.931588    4.684258    3.401123
H        1.738903    5.507648    2.695571
H        1.468951    3.774444    2.991407
H        1.478364    4.925916    4.378845
O        4.096597    4.770072    4.585100
73
2c_TS_3A_B3PW91.log
N        7.063810    7.278628    6.416811
C        6.920829    4.962158    6.927514
C        6.426889    3.836633    7.882879
H        7.184756    3.042202    7.952230
H        5.498579    3.379618    7.513828
H        6.247295    4.228814    8.894099
C        6.692588    8.691601    6.191956
C        6.170075    9.605482    7.172779
C        5.855519    9.240937    8.648200
H        6.180592    8.208134    8.830685
C        4.322587    9.310281    8.922455
H        4.107941    8.982485    9.950185
H        3.776338    8.662643    8.224423
H        3.951330   10.337666    8.804664
C        5.873052   10.933057    6.793349
H        5.475247   11.620756    7.547887
C        6.072445   11.397795    5.490885
H        5.840230   12.437771    5.230991
C        6.551145   10.511368    4.521233
H        6.681957   10.855236    3.488716
C        6.850307    9.175472    4.846157
C        7.283884    8.223606    3.708921
H        7.526895    7.270116    4.205390
C        6.107939    7.968690    2.720605
H        6.418833    7.263929    1.935280
H        5.787599    8.903176    2.238100
H        5.249042    7.539100    3.251375
C        8.444348    6.978550    6.988475
C        6.604091   10.163670    9.657456
H        6.253250   11.201491    9.578207
H        6.418033    9.819040   10.685164
H        7.687409   10.152130    9.479677
C        8.521497    8.741738    2.920430
H        8.852609    7.981172    2.198226
H        8.276005    9.656011    2.361974
H        9.359391    8.966377    3.593277
C        9.568087    7.197385    5.925071
H        9.401941    6.576807    5.035783
H        9.610150    8.251636    5.621788
H       10.541027    6.926593    6.359553
C        8.850188    7.818912    8.247039
H        9.857194    7.521408    8.572536
H        8.868586    8.890395    8.007133
H        8.159771    7.651192    9.082250
C        7.009370    4.398427    5.479913
H        7.726384    3.565257    5.439484
H        6.029949    4.035291    5.143358
H        7.342585    5.182341    4.788101
C        3.464348    5.623353    7.479289
H        3.813137    4.615035    7.741244
H        3.397180    6.226225    8.397459
C        2.108566    5.515973    6.850487
C        1.808092    4.528235    5.888383
F        1.285877    6.615255    6.877889
F        0.612288    4.480474    5.219361
F        2.473376    3.331952    5.850169
C        8.334779    5.459525    7.383819
H        8.426715    5.356441    8.475771
H        9.139883    4.867902    6.923087
C        6.074991    6.296079    7.026614
H        5.984740    6.474621    8.122035
B        4.552722    6.397159    6.442623
H        4.205652    7.511561    6.297154
C        3.256709    5.778316    4.437704
C        3.111439    4.807908    3.244121
H        2.049564    4.590127    3.056494
H        3.530410    5.280737    2.340001
H        3.653907    3.872313    3.439624
C        2.459252    7.098760    4.351252
H        1.845954    7.260590    5.257035
H        3.160822    7.943026    4.264696
H        1.808244    7.070322    3.467637
O        4.361577    5.619930    5.143213
73
2c_TS_3B_B3PW91.log
N        6.783820    7.221319    6.124076
C        6.775357    5.074217    7.407930
C        6.208835    4.619950    8.789544
H        6.888471    3.894977    9.260919
H        5.229576    4.136717    8.663826
H        6.089480    5.473733    9.470552
C        6.368012    8.642099    6.282964
C        6.057066    9.307032    7.521209
C        6.166421    8.664669    8.930346
H        6.620572    7.669568    8.826903
C        4.758420    8.503356    9.583346
H        4.825417    7.868133   10.478303
H        4.033700    8.063364    8.879331
H        4.370612    9.484429    9.890818
C        5.624010   10.649893    7.491165
H        5.375000   11.144739    8.436462
C        5.519038   11.372886    6.299038
H        5.188137   12.418568    6.312222
C        5.848899   10.745657    5.094562
H        5.778929   11.303521    4.153628
C        6.258874    9.399253    5.070542
C        6.589136    8.746465    3.713220
H        6.788383    7.687433    3.952545
C        5.389382    8.838664    2.726107
H        5.626597    8.317184    1.786912
H        5.160415    9.885123    2.480797
H        4.489056    8.385301    3.164092
C        8.241285    6.887401    6.466576
C        7.082221    9.489680    9.886795
H        6.648265   10.476404   10.096613
H        7.193092    8.956234   10.842215
H        8.082645    9.640559    9.458214
C        7.859290    9.375528    3.068275
H        8.117890    8.846711    2.138989
H        7.689387   10.434029    2.824485
H        8.718223    9.315933    3.751063
C        8.955150    6.301987    5.197466
H        8.394928    5.459644    4.776027
H        9.051867    7.075167    4.424431
H        9.962785    5.949750    5.461562
C        9.087291    8.111552    6.930037
H       10.118979    7.782852    7.120446
H        9.109857    8.887013    6.152661
H        8.689192    8.550733    7.850634
C        6.985235    3.781136    6.559091
H        7.775891    3.172578    7.022171
H        6.066987    3.182117    6.524118
H        7.285828    4.004383    5.529189
C        3.083703    5.744251    6.724959
H        2.440870    4.936593    6.339809
H        3.281640    5.501547    7.782123
C        2.259986    7.037012    6.691589
C        1.309058    7.291910    5.741520
F        2.525236    7.995980    7.644540
F        0.556975    8.432205    5.642248
F        0.984118    6.376075    4.752711
C        8.147597    5.808031    7.595618
H        8.173678    6.305762    8.577066
H        8.993756    5.105772    7.555474
C        5.845023    6.199671    6.776299
H        5.372029    6.698018    7.642503
B        4.504026    5.790509    5.893993
H        4.391752    6.580075    4.981513
C        4.360983    4.867649    4.058628
C        5.527060    5.161170    3.085533
H        5.648531    4.272496    2.441570
H        5.290770    6.022684    2.447091
H        6.458630    5.341994    3.636247
C        2.945606    4.815416    3.437959
H        2.980350    5.122223    2.384818
H        2.578755    3.778383    3.504571
H        2.231949    5.466134    3.994523
O        4.599812    4.313787    5.248323
10
acetone_B3PW91.log
C        4.607493    7.335264    8.169525
H        3.943424    6.501834    7.894075
H        5.498042    6.936049    8.673843
H        4.060433    7.989642    8.865214
C        5.018202    8.134415    6.895687
O        6.207144    8.275128    6.537093
C        3.818932    8.743024    6.107434
H        3.135923    7.943151    5.783141
H        3.253200    9.431296    6.753731
H        4.179410    9.289860    5.225495
