Compound 1
73
-1241.09457845
Al        6.475508   11.758358    3.710991
N        4.500848   12.085103    3.412974
C        3.898493   13.108340    2.808838
C        4.595250   14.158513    2.197797
H        3.997375   14.941553    1.747078
C        5.984381   14.267637    2.056040
N        6.843073   13.387641    2.569007
C        2.389755   13.155784    2.747455
H        1.960369   13.106545    3.752705
H        2.003034   12.290877    2.198882
H        2.045183   14.067390    2.257235
C        6.504867   15.443019    1.262368
H        7.057712   15.095621    0.383682
H        7.206232   16.032610    1.860619
H        5.688279   16.087471    0.933851
C        3.684427   11.019916    3.934583
C        3.387032    9.918447    3.109349
C        2.658529    8.858505    3.650148
H        2.426659    7.997919    3.026424
C        2.231814    8.879471    4.970699
H        1.668253    8.043389    5.376150
C        2.533073    9.971678    5.771696
H        2.202586    9.982475    6.808112
C        3.259711   11.055127    5.275549
C        3.856438    9.841045    1.661986
H        4.289794   10.810955    1.394718
C        4.956313    8.783685    1.502074
H        5.803569    8.989664    2.165510
H        5.324796    8.761280    0.469932
H        4.577389    7.784793    1.747166
C        2.699419    9.572870    0.692654
H        1.904488   10.319460    0.795587
H        2.252502    8.587013    0.861639
H        3.056603    9.598578   -0.342323
C        3.584224   12.220881    6.199794
H        4.063697   13.002172    5.600299
C        2.322752   12.827745    6.825689
H        1.819045   12.113253    7.486103
H        1.600582   13.139795    6.063414
H        2.581151   13.705903    7.426910
C        4.577713   11.794317    7.287896
H        4.147287   11.013817    7.925897
H        4.838730   12.645121    7.927059
H        5.498751   11.397241    6.848249
C        8.245969   13.557562    2.292789
C        9.051876   14.288901    3.184834
C       10.421175   14.372600    2.928312
H       11.057555   14.930022    3.612255
C       10.985832   13.752397    1.822880
H       12.054869   13.825865    1.641787
C       10.178436   13.033327    0.952713
H       10.624760   12.542228    0.090691
C        8.804292   12.921507    1.167550
C        8.482720   14.967385    4.423524
H        7.391728   14.878571    4.384747
C        8.823025   16.461802    4.470153
H        8.339092   16.935263    5.330977
H        8.490625   16.982925    3.565763
H        9.901923   16.624990    4.568493
C        8.961388   14.262682    5.699187
H        8.685285   13.202940    5.692649
H        8.520028   14.729404    6.586824
H       10.051717   14.324120    5.793493
C        7.961763   12.101203    0.198851
H        6.908821   12.233677    0.470330
C        8.286940   10.607270    0.323753
H        7.647262   10.015050   -0.340797
H        8.137531   10.253888    1.349975
H        9.330318   10.409545    0.052302
C        8.124854   12.574011   -1.250374
H        7.454379   12.014219   -1.911084
H        9.147521   12.419143   -1.611549
H        7.893431   13.639426   -1.356414

(E)-1,3,3,3-tetrafluoropropene
9
-514.748205811
C        6.055219   15.740752    6.509604
C        6.499431   14.469228    5.874370
H        7.158064   14.548883    5.017210
C        6.101752   13.298358    6.344247
H        5.444662   13.159439    7.196906
F        5.242033   15.525131    7.561674
F        5.388665   16.517339    5.636928
F        7.102807   16.460004    6.950228
F        6.491026   12.152364    5.786740

Int-1
82
-1755.85095879
N       -1.241330    0.190095   -1.343132
Al        0.089920    0.198355    0.175800
N        1.569849    0.222339   -1.182307
C       -1.010692    0.108040   -2.651832
C        0.275574   -0.011755   -3.197655
C        1.488464    0.080779   -2.506747
C       -0.467608   -3.759040    3.500213
C       -0.307563   -2.936653    2.476609
H        0.337151   -0.110371   -4.274984
C       -2.154047    0.206585   -3.636897
H       -3.041623   -0.328211   -3.294010
H       -2.438896    1.258163   -3.757017
H       -1.854108   -0.175774   -4.614335
C        2.750987    0.063325   -3.336593
H        2.532524   -0.197300   -4.373207
H        3.229770    1.048183   -3.317506
H        3.477463   -0.646254   -2.931709
C        2.868980    0.449467   -0.602314
C        3.366339    1.766380   -0.537162
C        3.595026   -0.624899   -0.057146
C        4.605937    1.981672    0.064434
C        4.835836   -0.360682    0.526740
C        5.343356    0.928342    0.588345
H        4.999969    2.993367    0.128069
H        5.410873   -1.183058    0.946906
H        6.308984    1.114259    1.050909
C       -2.598254    0.372506   -0.897483
C       -3.152243    1.665455   -0.871344
C       -3.326209   -0.742943   -0.436536
C       -4.463343    1.817710   -0.417528
C       -4.636978   -0.540507   -0.002587
C       -5.207539    0.725473    0.002479
H       -4.906265    2.810521   -0.387402
H       -5.220398   -1.386491    0.349444
H       -6.228730    0.860937    0.348653
C       -2.716633   -2.139687   -0.417822
H       -1.636894   -2.027626   -0.266525
C       -2.351162    2.898575   -1.270260
H       -1.435650    2.564718   -1.770906
C        3.075492   -2.055801   -0.071522
H        2.076416   -2.049528   -0.519957
C        2.939099   -2.607778    1.352498
H        3.918017   -2.713699    1.833412
H        2.332904   -1.941108    1.974835
H        2.462432   -3.593038    1.336783
C        3.961270   -2.973435   -0.923115
H        4.979282   -3.024833   -0.520526
H        3.556143   -3.990880   -0.937319
H        4.030650   -2.624491   -1.958896
C        1.976843    3.758750    0.099621
H        2.769613    4.175053    0.731713
H        1.368410    4.590760   -0.273352
H        1.344563    3.128478    0.735176
C        3.409211    3.863376   -1.974539
H        4.218339    4.355352   -1.423923
H        3.862308    3.302940   -2.799478
H        2.780966    4.650804   -2.404033
C       -1.930754    3.685629   -0.021746
H       -2.809977    4.054169    0.519023
H       -1.356408    3.058303    0.669116
H       -1.314192    4.549429   -0.295872
C       -3.107943    3.803375   -2.249066
H       -3.448179    3.252123   -3.132365
H       -3.989638    4.255114   -1.781681
H       -2.462433    4.621436   -2.585539
C       -2.917884   -2.866016   -1.754268
H       -2.514249   -3.882855   -1.700370
H       -3.984468   -2.937201   -1.998522
H       -2.412885   -2.353139   -2.578007
C       -3.234142   -3.006029    0.733512
H       -2.637595   -3.921023    0.799064
H       -3.163102   -2.484778    1.693923
H       -4.277628   -3.305857    0.585329
C       -0.669453   -3.238412    4.880468
F        0.290703   -3.680790    5.714559
F       -0.659454   -1.895588    4.926429
F       -1.844968   -3.653226    5.390670
C        2.573707    2.956480   -1.064120
H        1.739417    2.573143   -1.661332
F       -0.130034   -3.418654    1.236271
H       -0.300907   -1.849137    2.507253
H       -0.460504   -4.836247    3.377381

TS-1
82
-1755.80092941
N       -1.264390    0.036732   -1.070302
Al        0.108151    0.198391    0.263705
N        1.582073   -0.030920   -0.945862
C       -1.029452    0.098453   -2.383419
C        0.251154   -0.005473   -2.949267
C        1.476698   -0.068183   -2.277127
C        0.005746   -0.687408    2.146422
C       -0.655881   -1.925546    1.830732
H        0.297156    0.015289   -4.031474
C       -2.160364    0.384314   -3.343080
H       -3.118796   -0.005677   -3.002343
H       -2.260709    1.472664   -3.434624
H       -1.934894   -0.014400   -4.334005
C        2.728860   -0.112725   -3.114350
H        2.488914   -0.218979   -4.172844
H        3.308145    0.805622   -2.972128
H        3.371955   -0.940455   -2.805805
C        2.888037    0.066462   -0.333229
C        3.427923    1.348474   -0.102694
C        3.565131   -1.096530    0.079315
C        4.661850    1.441801    0.540926
C        4.802726   -0.947162    0.709825
C        5.350340    0.305442    0.942120
H        5.089486    2.423085    0.733371
H        5.342544   -1.835010    1.030734
H        6.311598    0.397349    1.440546
C       -2.628213    0.100554   -0.591241
C       -3.177973    1.342428   -0.230706
C       -3.360430   -1.100243   -0.467120
C       -4.487677    1.366741    0.255209
C       -4.669809   -1.014938    0.005293
C       -5.231704    0.203636    0.366496
H       -4.929037    2.316676    0.547917
H       -5.258223   -1.922245    0.107416
H       -6.250589    0.241946    0.742401
C       -2.770890   -2.459130   -0.840582
H       -1.685914   -2.399441   -0.716777
C       -2.418924    2.657762   -0.359954
H       -1.439084    2.448880   -0.806567
C        3.011699   -2.499555   -0.133855
H        2.011740   -2.412298   -0.566756
C        2.865191   -3.255460    1.192496
H        3.841064   -3.433878    1.658675
H        2.235513   -2.712924    1.901059
H        2.391664   -4.226335    1.018610
C        3.889357   -3.306579   -1.100267
H        4.898959   -3.443473   -0.696189
H        3.458318   -4.299944   -1.262599
H        3.988517   -2.821817   -2.077266
C        2.218161    3.402270    0.720340
H        3.060909    3.715583    1.346885
H        1.672276    4.302656    0.416323
H        1.551398    2.790607    1.338618
C        3.589677    3.523948   -1.394386
H        4.463692    3.893702   -0.847546
H        3.953859    2.988969   -2.278132
H        3.022285    4.396148   -1.735566
C       -2.173897    3.306224    1.008636
H       -3.121523    3.576147    1.488236
H       -1.638561    2.635218    1.686669
H       -1.584562    4.223088    0.894427
C       -3.144137    3.633088   -1.296248
H       -3.333509    3.187206   -2.278525
H       -4.110967    3.937210   -0.880672
H       -2.546790    4.539543   -1.440673
C       -3.064474   -2.832054   -2.301442
H       -2.715990   -3.850201   -2.504859
H       -4.141873   -2.799034   -2.503347
H       -2.564784   -2.169101   -3.012635
C       -3.261120   -3.591062    0.071094
H       -2.663882   -4.489304   -0.112953
H       -3.164845   -3.339911    1.130933
H       -4.307793   -3.850299   -0.126618
C       -0.667082    0.134181    3.208482
F       -0.068682    1.334774    3.387665
F       -1.961537    0.385148    2.907008
F       -0.656451   -0.472723    4.406407
C        2.710214    2.630101   -0.511533
H        1.829973    2.357465   -1.104689
F        0.015171   -2.548430    0.727131
H       -1.715814   -1.868118    1.580965
H        1.067505   -0.783895    2.391564

2-E
82
-1755.99709106
N       -1.251972   -0.210873   -1.308939
Al        0.038162   -1.026442   -0.163888
N        1.560956   -0.252822   -1.013474
C       -0.955477   -0.045964   -2.600594
C        0.359914   -0.059403   -3.092206
C        1.544233   -0.083613   -2.338204
C       -0.192218    0.597778    2.270378
C       -0.156583   -0.630214    1.752984
H        0.473983    0.038210   -4.164935
C       -2.067296    0.138804   -3.603311
H       -2.581533   -0.818971   -3.743100
H       -2.815888    0.852503   -3.253729
H       -1.675381    0.466785   -4.566986
C        2.845276    0.064717   -3.087212
H        2.672008    0.396382   -4.111822
H        3.523567    0.760923   -2.589982
H        3.351307   -0.907102   -3.115357
C        2.796615   -0.081143   -0.289886
C        3.100500    1.194103    0.227930
C        3.645802   -1.179902   -0.076666
C        4.302636    1.356633    0.915355
C        4.832278   -0.968142    0.629676
C        5.168271    0.287753    1.111123
H        4.561781    2.332759    1.316521
H        5.501806   -1.806860    0.806260
H        6.098547    0.433441    1.653654
C       -2.605732   -0.002708   -0.857349
C       -2.974375    1.281355   -0.407903
C       -3.511628   -1.076303   -0.830953
C       -4.288016    1.479172    0.015658
C       -4.812394   -0.829663   -0.385234
C       -5.205312    0.435826    0.022292
H       -4.597067    2.462873    0.358790
H       -5.527608   -1.648493   -0.355592
H       -6.223472    0.608723    0.360592
C       -3.114253   -2.490611   -1.230612
H       -2.100464   -2.465620   -1.640297
C       -1.979778    2.435567   -0.382565
H       -0.977131    1.994341   -0.356458
C        3.298506   -2.584411   -0.550477
H        2.393329   -2.532368   -1.162194
C        2.969664   -3.485908    0.646273
H        3.841126   -3.603582    1.300935
H        2.151124   -3.071850    1.242655
H        2.661095   -4.478408    0.303008
C        4.413572   -3.201569   -1.402135
H        5.325280   -3.363880   -0.816393
H        4.096394   -4.173994   -1.792600
H        4.678237   -2.563600   -2.252564
C        2.075170    3.265850    1.293481
H        2.997663    3.838026    1.442149
H        1.264120    3.994291    1.177388
H        1.885969    2.686618    2.202063
C        2.519864    3.221692   -1.179273
H        3.545937    3.599229   -1.099103
H        2.438980    2.651062   -2.109305
H        1.848105    4.083658   -1.261042
C       -2.133524    3.323721    0.857203
H       -3.050497    3.921971    0.815329
H       -2.152296    2.739917    1.782182
H       -1.295887    4.028658    0.914946
C       -2.059868    3.290660   -1.654310
H       -1.805418    2.717216   -2.550702
H       -3.069427    3.697442   -1.785067
H       -1.361670    4.133004   -1.591679
C       -4.045276   -3.074135   -2.299454
H       -3.682216   -4.055453   -2.621773
H       -5.063164   -3.209383   -1.916985
H       -4.108753   -2.428318   -3.182167
C       -3.068154   -3.401677    0.002594
H       -2.725715   -4.403375   -0.275719
H       -2.378362   -3.013403    0.757909
H       -4.059494   -3.492113    0.461880
C       -0.339188    0.903849    3.726825
F       -1.439628    1.656995    3.956475
F       -0.436744   -0.189748    4.495172
F        0.713557    1.622557    4.180826
C        2.155315    2.375804    0.048145
H        1.156717    1.962802   -0.133209
F        0.044913   -2.673008   -0.468591
H       -0.244644   -1.441340    2.480297
H       -0.116023    1.501703    1.667912

Int-2
82
-1755.85123192
N       -1.545468   -1.118201    0.892339
Al       -0.210308   -0.820883   -0.611201
N        1.249413   -0.908588    0.805650
C       -1.313318   -1.674044    2.077026
C       -0.023944   -2.010843    2.522750
C        1.183246   -1.600328    1.945317
C        1.945097    1.229177   -3.716821
C        2.013261    1.904773   -2.581900
H        0.042106   -2.550940    3.459769
H        2.852761    1.805907   -1.900345
C       -2.462099   -1.980208    3.010976
H       -3.110337   -1.107559    3.129639
H       -3.083042   -2.783796    2.602537
H       -2.094840   -2.288491    3.990957
C        2.455363   -1.993078    2.663925
H        3.152444   -1.157217    2.751573
H        2.238677   -2.384565    3.659287
H        2.963035   -2.775576    2.088451
C        2.494810   -0.285548    0.450785
C        3.415703   -0.942700   -0.384638
C        2.741396    1.028703    0.913708
C        4.593016   -0.275431   -0.735356
C        3.943875    1.640628    0.558144
C        4.866954    0.997889   -0.260569
H        5.309855   -0.769741   -1.387218
H        4.158734    2.644760    0.912835
H        5.793996    1.495809   -0.532499
C       -2.885718   -0.721656    0.556127
C       -3.808635   -1.665955    0.071578
C       -3.222971    0.645187    0.648961
C       -5.094739   -1.229705   -0.252866
C       -4.523171    1.030200    0.322862
C       -5.458699    0.101198   -0.114418
H       -5.821502   -1.946006   -0.628997
H       -4.806611    2.076243    0.396216
H       -6.466224    0.420710   -0.367292
C       -2.192560    1.680314    1.085963
H       -1.221738    1.344713    0.704071
C       -3.429944   -3.121566   -0.168591
H       -2.469491   -3.309512    0.323007
C        3.180133   -2.349366   -0.917463
H        2.259111   -2.730632   -0.462389
C        1.731690    1.774897    1.782932
H        0.735937    1.430380    1.482856
C        1.776545    3.295559    1.594279
H        2.665542    3.734140    2.062496
H        1.762842    3.585541    0.541485
H        0.905144    3.749193    2.080114
C        1.894278    1.452897    3.276019
H        2.918653    1.661469    3.607294
H        1.215897    2.076030    3.869812
H        1.661897    0.410486    3.506058
C        4.319815   -3.301319   -0.531635
H        5.257609   -3.020413   -1.023748
H        4.503006   -3.303560    0.548146
H        4.081086   -4.324614   -0.840021
C        2.980028   -2.341523   -2.437555
H        2.129166   -1.715344   -2.721074
H        3.867255   -1.952894   -2.949730
H        2.795994   -3.358032   -2.802674
C       -3.232646   -3.375379   -1.669323
H       -4.164964   -3.196791   -2.217480
H       -2.466456   -2.712454   -2.084815
H       -2.927027   -4.412164   -1.849268
C       -4.452179   -4.105635    0.411880
H       -4.648350   -3.916308    1.472862
H       -5.410544   -4.048191   -0.115600
H       -4.087163   -5.133096    0.311206
C       -2.073259    1.765658    2.612688
H       -1.345568    2.535766    2.896413
H       -3.037667    2.030981    3.061696
H       -1.739173    0.819229    3.049487
C       -2.428367    3.068596    0.487879
H       -1.561533    3.706157    0.690477
H       -2.560945    3.018485   -0.596990
H       -3.306265    3.559932    0.922816
H        1.123378    1.271838   -4.424310
C        0.917237    2.827155   -2.184985
F        0.318437    2.437840   -1.034130
F        1.386942    4.071271   -1.953204
F       -0.046654    2.927247   -3.115134
F        2.921550    0.402690   -4.095975

TS-2
82
-1755.81921947
N       -1.385332   -0.877056    0.689039
Al        0.037797   -0.890638   -0.665468
N        1.435714   -0.800387    0.710016
C       -1.218251   -1.481218    1.867913
C        0.040570   -1.806381    2.394848
C        1.287542   -1.412096    1.886258
C        0.233211    0.510236   -2.500800
C        0.629436    1.699891   -1.916324
H        0.048150   -2.330966    3.342270
H        1.667144    1.886174   -1.663969
C       -2.424253   -1.867782    2.689870
H       -3.128544   -1.038401    2.782494
H       -2.957293   -2.686675    2.195273
H       -2.124956   -2.198209    3.685359
C        2.502488   -1.741527    2.720133
H        3.190477   -0.896603    2.786947
H        2.211245   -2.049340    3.725313
H        3.050134   -2.564997    2.248705
C        2.740298   -0.305606    0.345472
C        3.647919   -1.138158   -0.330608
C        3.059208    1.034188    0.660107
C        4.896480   -0.612300   -0.674264
C        4.324310    1.503390    0.307840
C        5.239044    0.689931   -0.351615
H        5.609530   -1.239032   -1.204747
H        4.599523    2.527769    0.539043
H        6.216380    1.080539   -0.622176
C       -2.717559   -0.484326    0.298608
C       -3.551356   -1.396885   -0.372011
C       -3.142507    0.832338    0.582509
C       -4.835165   -0.979235   -0.732037
C       -4.440238    1.190162    0.217413
C       -5.283600    0.295612   -0.430274
H       -5.492311   -1.669223   -1.256290
H       -4.797593    2.193348    0.425323
H       -6.287780    0.602189   -0.710692
C       -2.218236    1.850649    1.250104
H       -1.229267    1.734323    0.789555
C       -3.108847   -2.807531   -0.740978
H       -2.142790   -3.002143   -0.261282
C        3.321633   -2.574783   -0.717254
H        2.362374   -2.842548   -0.259218
C        2.055795    1.955889    1.351580
H        1.064986    1.708504    0.951560
C        2.303043    3.437946    1.055851
H        3.200649    3.805957    1.566334
H        2.409987    3.633187   -0.014676
H        1.455823    4.028827    1.415424
C        2.008343    1.751394    2.873245
H        3.006048    1.869227    3.312973
H        1.351480    2.500848    3.328912
H        1.619831    0.769345    3.154326
C        4.372658   -3.565615   -0.201076
H        5.341368   -3.409559   -0.688098
H        4.529788   -3.474704    0.879138
H        4.060814   -4.593208   -0.415026
C        3.161561   -2.705886   -2.237401
H        2.404206   -2.015578   -2.619313
H        4.107302   -2.484740   -2.746000
H        2.867750   -3.727102   -2.504287
C       -2.905294   -2.932843   -2.256437
H       -3.843020   -2.746360   -2.792273
H       -2.159358   -2.216334   -2.615332
H       -2.560253   -3.939335   -2.517094
C       -4.093229   -3.874983   -0.246209
H       -4.287525   -3.788887    0.828192
H       -5.057101   -3.800471   -0.761152
H       -3.694787   -4.876080   -0.440905
C       -2.055689    1.624443    2.761105
H       -1.478536    2.447770    3.197052
H       -3.032974    1.604559    3.258605
H       -1.524817    0.699700    2.999154
C       -2.654947    3.299328    1.014773
H       -1.865354    3.976400    1.352819
H       -2.835896    3.501021   -0.042867
H       -3.560941    3.541311    1.582992
H       -0.774714    0.447218   -2.903774
C       -0.314573    2.818870   -1.806307
F       -0.160403    3.522484   -0.650831
F       -0.205853    3.745883   -2.790594
F       -1.608797    2.398924   -1.837982
F        1.137055   -0.166181   -3.280047

Int-3
82
-1755.87703797
N       -1.398701   -0.764079    0.818681
Al        0.062558   -0.245786   -0.276072
N        1.455068   -0.754487    0.903449
C       -1.259092   -1.453560    1.951910
C       -0.014598   -1.787414    2.509587
C        1.255333   -1.436479    2.032390
C       -0.001649   -0.022719   -2.216208
C        0.261106    1.298953   -1.472646
H       -0.040773   -2.355934    3.430873
H        1.330681    1.540115   -1.475671
C       -2.485553   -1.935825    2.685645
H       -3.275690   -1.182446    2.688402
H       -2.885211   -2.823820    2.184228
H       -2.236871   -2.205738    3.712910
C        2.447670   -1.851205    2.853780
H        3.024995   -0.974689    3.160931
H        2.138038   -2.402457    3.742009
H        3.118324   -2.478003    2.258804
C        2.786567   -0.341677    0.524892
C        3.553472   -1.165139   -0.319068
C        3.255056    0.914990    0.955794
C        4.795506   -0.691727   -0.745772
C        4.503651    1.340040    0.500972
C        5.267484    0.550560   -0.347847
H        5.400155   -1.309076   -1.406025
H        4.883003    2.309108    0.817248
H        6.234176    0.903492   -0.696742
C       -2.719995   -0.448662    0.325473
C       -3.435971   -1.413578   -0.404472
C       -3.230863    0.847012    0.547642
C       -4.697936   -1.065137   -0.890403
C       -4.501623    1.136704    0.051791
C       -5.232158    0.192229   -0.658077
H       -5.267792   -1.792443   -1.463702
H       -4.922890    2.124951    0.205338
H       -6.216778    0.445143   -1.042112
C       -2.432392    1.906005    1.304873
H       -1.384989    1.816392    0.989595
C       -2.884227   -2.802317   -0.705644
H       -1.971899   -2.947190   -0.116440
C        3.089143   -2.544831   -0.767635
H        2.121522   -2.747868   -0.294783
C        2.472012    1.804628    1.915629
H        1.532112    1.298576    2.163983
C        2.116415    3.159270    1.291527
H        3.018115    3.707344    0.995813
H        1.477289    3.050198    0.412646
H        1.578891    3.777412    2.019312
C        3.246793    2.015666    3.224319
H        4.175191    2.569810    3.047119
H        2.645391    2.594213    3.933293
H        3.515641    1.068487    3.703891
C        4.066799   -3.637509   -0.313953
H        5.041494   -3.522003   -0.800705
H        4.236174   -3.621071    0.768313
H        3.679984   -4.626419   -0.581298
C        2.887166   -2.605769   -2.286389
H        2.175439   -1.852340   -2.634444
H        3.836679   -2.443176   -2.810089
H        2.516687   -3.595366   -2.576517
C       -2.496666   -2.929304   -2.184835
H       -3.366373   -2.763123   -2.830535
H       -1.726070   -2.202890   -2.457095
H       -2.108754   -3.932236   -2.393940
C       -3.869949   -3.911804   -0.316762
H       -4.210178   -3.816882    0.720085
H       -4.759392   -3.897658   -0.955771
H       -3.399994   -4.893728   -0.434184
C       -2.488202    1.690295    2.823961
H       -1.964411    2.503039    3.338671
H       -3.526986    1.686220    3.175042
H       -2.018440    0.752015    3.132348
C       -2.861565    3.337659    0.973871
H       -2.144132    4.041131    1.407207
H       -2.886056    3.506377   -0.104528
H       -3.845732    3.573426    1.395640
H       -1.028498   -0.020838   -2.604500
C       -0.527836    2.491331   -1.856706
F       -0.375563    3.513916   -0.971502
F       -0.216019    3.002791   -3.068856
F       -1.861513    2.227343   -1.902067
F        0.866402   -0.307237   -3.274828

TS-3
82
-1755.85425767
Al        0.093129   -0.531181    0.419620
N       -1.266896   -0.626117   -0.901382
C       -1.026895   -0.964558   -2.177176
C        0.251591   -1.062374   -2.726698
H        0.309503   -1.343462   -3.771503
C        1.461736   -0.690178   -2.114776
N        1.555184   -0.392026   -0.823117
C       -2.188752   -1.203585   -3.108704
H       -2.945025   -1.839136   -2.643498
H       -1.846627   -1.664557   -4.036159
H       -2.679462   -0.256432   -3.351814
C        2.671045   -0.645250   -3.015904
H        3.104479   -1.648782   -3.080783
H        3.441197    0.031828   -2.644863
H        2.377111   -0.344768   -4.023556
C       -2.629208   -0.316821   -0.526576
C       -3.434914   -1.291372    0.087228
C       -4.741444   -0.940132    0.433282
H       -5.381841   -1.681565    0.905443
C       -5.235823    0.332536    0.190992
H       -6.254555    0.585171    0.472603
C       -4.421901    1.283747   -0.407929
H       -4.809740    2.283905   -0.587894
C       -3.112051    0.982282   -0.778451
C       -2.952599   -2.706495    0.377516
H       -1.886714   -2.758320    0.135661
C       -3.097518   -3.050223    1.863685
H       -2.587619   -2.305668    2.478451
H       -2.654005   -4.030405    2.069904
H       -4.150252   -3.092437    2.165323
C       -3.689577   -3.741983   -0.482247
H       -4.766509   -3.726524   -0.279529
H       -3.323144   -4.750163   -0.261023
H       -3.551338   -3.565178   -1.554044
C       -2.259048    2.072049   -1.420457
H       -1.291170    1.637939   -1.696827
C       -2.898704    2.623386   -2.701636
H       -3.108133    1.835969   -3.433082
H       -2.231544    3.352403   -3.174092
H       -3.844325    3.132782   -2.486072
C       -1.990152    3.217791   -0.436387
H       -2.925750    3.709178   -0.145874
H       -1.350052    3.975671   -0.904200
H       -1.504398    2.868989    0.478096
C        2.796319    0.120295   -0.283463
C        2.895456    1.513573   -0.081533
C        4.082443    2.020351    0.445271
H        4.182988    3.089264    0.606325
C        5.138368    1.181379    0.777364
H        6.055289    1.596053    1.187630
C        5.013093   -0.185486    0.593517
H        5.837512   -0.839903    0.866956
C        3.846035   -0.746545    0.067668
C        1.759886    2.460694   -0.454258
H        0.815381    1.930206   -0.288343
C        1.818769    2.845742   -1.938088
H        2.757859    3.363443   -2.165500
H        0.991067    3.518728   -2.191365
H        1.748226    1.970837   -2.592739
C        1.704560    3.712030    0.424354
H        1.689827    3.449051    1.485118
H        0.789820    4.272733    0.207934
H        2.549169    4.384134    0.235924
C        3.783502   -2.259913   -0.095572
H        2.800074   -2.520102   -0.502030
C        3.932559   -2.973548    1.254943
H        4.927356   -2.799475    1.680844
H        3.813847   -4.054850    1.125117
H        3.183241   -2.625999    1.966995
C        4.862502   -2.768167   -1.063275
H        4.838427   -2.252747   -2.027896
H        4.737426   -3.841161   -1.244017
H        5.863129   -2.621066   -0.641603
C       -0.132202   -1.207729    2.220959
H       -0.289080   -1.742365    3.156237
C        0.324603    0.265318    2.214676
F       -1.918081    1.028203    2.121428
F       -0.365687    2.487837    2.558390
C       -0.711938    1.184576    2.732431
F       -0.960183    1.047817    4.058842
H        1.274150    0.481537    2.716528
F        1.149181   -1.841718    1.614575

2-Z
82
-1755.99396571
Al        0.193571   -1.203613    0.128841
N       -1.280595   -0.671115   -0.962802
C       -1.093089   -0.837441   -2.276139
C        0.180100   -0.870495   -2.868155
H        0.210655   -1.080269   -3.930871
C        1.408325   -0.567746   -2.257574
N        1.536956   -0.368314   -0.941922
C       -2.277343   -1.059611   -3.184584
H       -2.553083   -2.119731   -3.126149
H       -2.027488   -0.828127   -4.221339
H       -3.150729   -0.481594   -2.881490
C        2.625330   -0.530600   -3.149032
H        3.112174   -1.512174   -3.095536
H        3.356861    0.211060   -2.827352
H        2.347295   -0.343730   -4.187653
C       -2.600950   -0.397084   -0.455795
C       -3.382336   -1.442030    0.067550
C       -4.653041   -1.136504    0.560131
H       -5.268723   -1.934334    0.969720
C       -5.144075    0.159515    0.529374
H       -6.138213    0.376861    0.910928
C       -4.356613    1.181025    0.014596
H       -4.743215    2.196896    0.000149
C       -3.074604    0.931730   -0.475380
C       -2.898352   -2.884680    0.114140
H       -1.904124   -2.940890   -0.337702
C       -2.758762   -3.369452    1.562644
H       -2.105404   -2.706507    2.139864
H       -2.330982   -4.377011    1.588267
H       -3.731244   -3.400248    2.067915
C       -3.820692   -3.814681   -0.682990
H       -4.824140   -3.857652   -0.244274
H       -3.417526   -4.832670   -0.692824
H       -3.928100   -3.481143   -1.720831
C       -2.244931    2.084756   -1.029360
H       -1.204984    1.748337   -1.069315
C       -2.671654    2.461246   -2.454914
H       -2.526521    1.639910   -3.162564
H       -2.085231    3.314786   -2.812949
H       -3.730139    2.745901   -2.480903
C       -2.298127    3.325411   -0.130474
H       -3.282340    3.806348   -0.163734
H       -1.567280    4.065404   -0.475346
H       -2.072143    3.079197    0.908836
C        2.761244    0.178775   -0.415180
C        2.941614    1.577940   -0.427277
C        4.133726    2.092458    0.082594
H        4.295544    3.167349    0.074414
C        5.112707    1.260017    0.609094
H        6.032017    1.682520    1.005970
C        4.908403   -0.110937    0.631630
H        5.673646   -0.761099    1.050052
C        3.739237   -0.677952    0.119591
C        1.894550    2.530041   -0.994528
H        0.950283    1.980984   -1.050062
C        2.253194    2.991341   -2.413894
H        3.226885    3.495244   -2.423929
H        1.503844    3.700695   -2.782537
H        2.297725    2.158986   -3.122178
C        1.669949    3.751619   -0.096070
H        1.485151    3.460556    0.939801
H        0.804383    4.321024   -0.452796
H        2.530451    4.430054   -0.114304
C        3.572426   -2.190649    0.157411
H        2.618406   -2.454360   -0.307487
C        3.521152   -2.700695    1.602999
H        4.471874   -2.527332    2.120691
H        3.316081   -3.776065    1.621125
H        2.735312   -2.193693    2.172989
C        4.681169   -2.899630   -0.629399
H        4.727684   -2.546379   -1.665240
H        4.504087   -3.980052   -0.646031
H        5.665340   -2.729871   -0.177914
C        0.164221   -1.060305    2.102610
H        0.266159   -2.019867    2.618346
C        0.043664   -0.017432    2.922796
F       -0.103709    1.453439    1.081956
F        0.889946    2.178430    2.872042
C       -0.106768    1.382876    2.434921
F       -1.259442    1.941874    2.854680
H        0.044066   -0.090967    4.009531
F        0.373790   -2.856281   -0.162522

3,3,3-trifluoropropene
9
-415.538274832
C        6.050621   15.740944    6.515626
C        6.487180   14.454728    5.889842
H        7.146057   14.570301    5.033955
C        6.101353   13.271352    6.343547
H        5.441892   13.186656    7.201630
H        6.433531   12.353036    5.870350
F        5.237925   15.553738    7.568375
F        5.393718   16.511086    5.627475
F        7.110311   16.453783    6.942594

Int-4
82
-1656.64327939
N        1.420509    1.106525    0.921341
Al        0.107957    0.634445   -0.536042
N       -1.380952    0.957605    0.796823
C        1.184076    1.630329    2.121800
C       -0.105218    1.920793    2.592516
C       -1.313030    1.562831    1.982851
C       -1.954033   -1.815258   -2.676995
C       -1.942248   -3.089452   -2.309520
H       -0.172732    2.397507    3.563188
H       -2.819709   -3.591989   -1.911060
H       -2.855406   -1.215525   -2.579973
C        2.338657    1.934584    3.047343
H        1.982703    2.307381    4.008731
H        2.941257    1.036307    3.213315
H        3.004232    2.681022    2.602848
C       -2.583244    1.847348    2.750057
H       -3.323435    2.334297    2.108573
H       -3.034446    0.913474    3.102073
H       -2.383213    2.482848    3.614125
C       -2.646614    0.431089    0.361285
C       -3.417411    1.129917   -0.585128
C       -3.053107   -0.834142    0.834875
C       -4.589431    0.534856   -1.060227
C       -4.226870   -1.389999    0.327292
C       -4.992715   -0.716490   -0.616871
H       -5.196397    1.065674   -1.790755
H       -4.548898   -2.368379    0.676376
H       -5.906085   -1.164199   -0.999872
C        2.779746    0.803353    0.554233
C        3.591247    1.806424   -0.010788
C        3.250704   -0.515315    0.695991
C        4.887228    1.470968   -0.401764
C        4.557833   -0.800441    0.295893
C        5.375177    0.180590   -0.245010
H        5.524707    2.233138   -0.844077
H        4.937463   -1.814130    0.404242
H        6.388467   -0.061471   -0.554289
C        2.388397   -1.639293    1.257317
H        1.401372   -1.225117    1.493835
C        3.081134    3.221660   -0.249411
H        2.129224    3.333438    0.280397
C       -3.028651    2.509900   -1.096656
H       -2.092875    2.797498   -0.605417
C       -2.227753   -1.612905    1.853338
H       -1.514694   -0.922161    2.314475
C       -1.411607   -2.710486    1.163627
H       -2.065634   -3.459007    0.702849
H       -0.778714   -2.302321    0.368446
H       -0.765680   -3.225814    1.884597
C       -3.083903   -2.199275    2.981053
H       -3.755428   -2.984415    2.616979
H       -2.441870   -2.650537    3.744638
H       -3.699495   -1.432298    3.463783
C       -4.085344    3.559560   -0.729695
H       -5.044836    3.343876   -1.213174
H       -4.259957    3.597417    0.350975
H       -3.765158    4.554766   -1.055996
C       -2.777316    2.497755   -2.609029
H       -1.995642    1.777369   -2.871548
H       -3.686859    2.231479   -3.159897
H       -2.458594    3.487947   -2.952422
C        2.806392    3.444567   -1.742506
H        3.729379    3.345206   -2.325315
H        2.089263    2.711296   -2.126973
H        2.402516    4.448161   -1.916686
C        4.037911    4.291877    0.288436
H        4.270621    4.136564    1.347594
H        4.985758    4.298320   -0.260666
H        3.592121    5.286345    0.181302
C        2.970791   -2.196869    2.561654
H        2.314903   -2.972319    2.972328
H        3.955950   -2.647509    2.396447
H        3.085500   -1.413898    3.319267
C        2.190570   -2.757183    0.225791
H        1.530568   -3.536922    0.620615
H        1.744055   -2.378571   -0.699609
H        3.145117   -3.228862   -0.033818
H       -1.062514   -1.327134   -3.058200
C       -0.720637   -3.944368   -2.395626
F       -0.409829   -4.474839   -1.189786
F       -0.904942   -4.986277   -3.231088
F        0.359622   -3.271252   -2.823689

TS-4
82
-1656.61325924
N        1.313883    0.856188    0.619332
Al       -0.088802    1.027115   -0.762584
N       -1.518768    0.802502    0.585076
C        1.112481    1.458863    1.793980
C       -0.155613    1.820466    2.278956
C       -1.395553    1.410789    1.761992
C       -0.542722   -0.201026   -2.570521
C       -0.606424   -1.450518   -1.949005
H       -0.178316    2.350327    3.223439
H       -1.542763   -1.834583   -1.563265
H       -1.475581    0.281452   -2.849584
C        2.293332    1.795806    2.673724
H        1.959625    2.174523    3.640515
H        2.932328    0.923923    2.831351
H        2.911061    2.559142    2.190216
C       -2.619212    1.735412    2.586158
H       -3.034030    2.686616    2.231546
H       -3.400143    0.980338    2.485946
H       -2.359987    1.851422    3.639932
C       -2.773295    0.207507    0.212638
C       -3.726767    0.943880   -0.509611
C       -2.990605   -1.146845    0.551475
C       -4.900155    0.294631   -0.906438
C       -4.183574   -1.742519    0.146311
C       -5.131188   -1.032748   -0.583826
H       -5.647553    0.846248   -1.472633
H       -4.373312   -2.783038    0.394641
H       -6.050601   -1.518880   -0.898911
C        2.656282    0.437994    0.296982
C        3.547460    1.340438   -0.310134
C        3.042199   -0.885300    0.599568
C        4.847425    0.905690   -0.581662
C        4.357111   -1.260665    0.327720
C        5.257178   -0.375441   -0.253018
H        5.548891    1.588049   -1.056121
H        4.683192   -2.270835    0.553586
H        6.274826   -0.694410   -0.462274
C        2.051553   -1.896154    1.174018
H        1.100907   -1.734359    0.651533
C        3.152143    2.758557   -0.703817
H        2.162979    2.970772   -0.282434
C       -3.548907    2.420472   -0.841294
H       -2.611954    2.760828   -0.385932
C       -1.959532   -1.936564    1.351894
H       -0.978498   -1.503762    1.126298
C       -1.905361   -3.421810    0.982199
H       -2.802306   -3.956256    1.315726
H       -1.784964   -3.578907   -0.092100
H       -1.048092   -3.889142    1.479341
C       -2.191381   -1.798363    2.863844
H       -3.197327   -2.140779    3.134190
H       -1.467560   -2.409958    3.414060
H       -2.078394   -0.767501    3.209937
C       -4.689422    3.262560   -0.253216
H       -5.645166    3.029661   -0.735675
H       -4.811868    3.086011    0.820421
H       -4.494183    4.329243   -0.405986
C       -3.436926    2.659800   -2.351364
H       -2.562291    2.154061   -2.771838
H       -4.327868    2.298312   -2.877255
H       -3.333530    3.729738   -2.561419
C        3.037922    2.883820   -2.228438
H        4.000347    2.675833   -2.710009
H        2.298558    2.181686   -2.626736
H        2.728108    3.896411   -2.509398
C        4.124264    3.811675   -0.156805
H        4.256514    3.727197    0.927109
H        5.114403    3.721447   -0.616530
H        3.752579    4.818089   -0.375769
C        1.794259   -1.713123    2.677098
H        1.161250   -2.529065    3.045965
H        2.734859   -1.743807    3.240458
H        1.279797   -0.776898    2.908986
C        2.464645   -3.347043    0.912374
H        1.637070   -4.015034    1.170850
H        2.709093   -3.511894   -0.139040
H        3.324424   -3.637969    1.527552
H        0.272140    0.016713   -3.256342
C        0.494018   -2.411618   -2.104000
F        0.398427   -3.442668   -1.227787
F        0.560384   -2.989766   -3.333691
F        1.718758   -1.842680   -1.922780

Int-5
82
-1656.67006845
Al        0.119470   -0.596505    0.084460
N       -1.321209   -0.123140   -1.060322
C       -1.131102    0.142749   -2.358365
C        0.128237    0.287564   -2.953530
H        0.132826    0.510576   -4.013863
C        1.375914    0.347962   -2.304129
N        1.541949    0.030066   -1.026269
C       -2.329994    0.372282   -3.245235
H       -3.124648   -0.347003   -3.035115
H       -2.045529    0.306375   -4.296318
H       -2.745361    1.368755   -3.062808
C        2.532814    0.875353   -3.116011
H        3.496738    0.512892   -2.758122
H        2.542129    1.969122   -3.044292
H        2.408897    0.613333   -4.168868
C       -2.652815    0.001023   -0.512622
C       -3.426916   -1.149469   -0.286532
C       -4.713916   -0.987366    0.229930
H       -5.331070   -1.865762    0.402480
C       -5.213080    0.268903    0.538307
H       -6.215203    0.373204    0.945464
C       -4.421000    1.391308    0.340474
H       -4.807338    2.372497    0.606242
C       -3.134361    1.283416   -0.185893
C       -2.914675   -2.553900   -0.573398
H       -1.840928   -2.490716   -0.776578
C       -3.092451   -3.468933    0.644675
H       -2.716205   -2.989500    1.553012
H       -2.550371   -4.408653    0.495791
H       -4.146731   -3.719389    0.808833
C       -3.590046   -3.158681   -1.810218
H       -4.675899   -3.218649   -1.672913
H       -3.217918   -4.172411   -1.993586
H       -3.398640   -2.564198   -2.710116
C       -2.289060    2.541570   -0.341250
H       -1.379065    2.280785   -0.892986
C       -3.010006    3.638031   -1.134755
H       -3.347917    3.284040   -2.114803
H       -2.341609    4.490566   -1.294810
H       -3.889447    4.008851   -0.597278
C       -1.860735    3.069963    1.033849
H       -2.734806    3.384395    1.615852
H       -1.203317    3.940136    0.920970
H       -1.333744    2.309363    1.617098
C        2.828239    0.172345   -0.390370
C        3.167414    1.396618    0.212079
C        4.410966    1.498676    0.838127
H        4.693441    2.437410    1.309324
C        5.288792    0.425245    0.872378
H        6.254642    0.526120    1.360124
C        4.923939   -0.783659    0.295212
H        5.610235   -1.625098    0.341131
C        3.687620   -0.942078   -0.332533
C        2.234434    2.600889    0.216336
H        1.327168    2.334742   -0.338659
C        2.873475    3.805326   -0.487096
H        3.751541    4.164353    0.061273
H        2.160528    4.634333   -0.548257
H        3.198852    3.558096   -1.503336
C        1.811009    2.972524    1.643498
H        1.264251    2.158018    2.127756
H        1.158709    3.852699    1.627908
H        2.682696    3.217102    2.261090
C        3.313943   -2.286765   -0.945823
H        2.225527   -2.308689   -1.061544
C        3.693529   -3.465350   -0.042859
H        4.778894   -3.608012    0.007311
H        3.262551   -4.390865   -0.437895
H        3.322620   -3.325536    0.976780
C        3.942618   -2.464447   -2.334447
H        3.595987   -1.705747   -3.042839
H        3.687009   -3.446378   -2.746956
H        5.035348   -2.396878   -2.276564
C        0.338660   -2.024399    1.360614
H       -0.523158   -2.619917    1.668412
H        1.254422   -2.594986    1.520306
C        0.355849   -0.586127    2.017641
F       -1.933241   -0.607988    2.587328
F       -0.689167    0.961963    3.448503
C       -0.676517   -0.336847    3.040110
F       -0.538789   -1.071234    4.171753
H        1.335548   -0.305401    2.410451

TS-5
82
-1656.65553129
Al        0.045378   -0.747479    0.211357
N       -1.372386   -0.129002   -0.954924
C       -1.168323    0.062391   -2.260025
C        0.102256    0.142883   -2.846430
H        0.126143    0.314422   -3.915486
C        1.329534    0.228352   -2.173852
N        1.474184   -0.043089   -0.875683
C       -2.346969    0.283378   -3.176982
H       -3.155313   -0.418864   -2.960652
H       -2.043251    0.179848   -4.219643
H       -2.753361    1.290042   -3.034266
C        2.508236    0.717170   -2.979876
H        3.399119    0.110280   -2.813087
H        2.763404    1.736147   -2.669632
H        2.268736    0.729728   -4.043879
C       -2.712856    0.076071   -0.454277
C       -3.553809   -1.022675   -0.212954
C       -4.844484   -0.775723    0.261417
H       -5.510286   -1.615693    0.446116
C       -5.288915    0.514090    0.506664
H       -6.295305    0.684238    0.879807
C       -4.437160    1.587191    0.281431
H       -4.782905    2.597137    0.489347
C       -3.144082    1.393200   -0.201879
C       -3.116844   -2.462927   -0.440788
H       -2.058250   -2.461269   -0.716893
C       -3.247618   -3.285347    0.847129
H       -2.729888   -2.800704    1.680086
H       -2.813523   -4.281208    0.706799
H       -4.297809   -3.417798    1.132092
C       -3.903193   -3.116553   -1.583739
H       -4.976291   -3.143256   -1.361963
H       -3.567896   -4.147876   -1.737264
H       -3.771684   -2.577561   -2.528374
C       -2.235029    2.601340   -0.393561
H       -1.341029    2.278801   -0.938399
C       -2.895880    3.712499   -1.217656
H       -3.256767    3.345608   -2.184636
H       -2.179443    4.518732   -1.407573
H       -3.750010    4.151878   -0.691156
C       -1.775217    3.141700    0.966586
H       -2.630999    3.500418    1.550034
H       -1.083418    3.982115    0.832349
H       -1.274630    2.364917    1.552178
C        2.768464    0.192570   -0.277773
C        3.026434    1.438477    0.321206
C        4.302895    1.679585    0.831353
H        4.519385    2.642471    1.288754
C        5.297227    0.714508    0.769258
H        6.287602    0.922536    1.165233
C        5.011864   -0.525662    0.216867
H        5.784687   -1.290795    0.192603
C        3.749882   -0.816116   -0.304177
C        1.962883    2.519411    0.463920
H        1.022320    2.132054    0.054634
C        2.318423    3.784360   -0.326102
H        3.244568    4.236618    0.046229
H        1.521624    4.530571   -0.230753
H        2.455918    3.573984   -1.392168
C        1.726629    2.850954    1.942797
H        1.428700    1.961302    2.504976
H        0.937177    3.602619    2.046518
H        2.632827    3.256300    2.406410
C        3.486997   -2.214915   -0.849406
H        2.429957   -2.277188   -1.128890
C        3.750824   -3.275867    0.228373
H        4.817938   -3.336886    0.470083
H        3.435167   -4.263919   -0.124037
H        3.209705   -3.053090    1.152428
C        4.324901   -2.526385   -2.096698
H        4.104830   -1.847470   -2.926229
H        4.125364   -3.546362   -2.442204
H        5.396467   -2.452209   -1.879106
C        0.275847   -2.466895    1.063912
H       -0.455285   -3.135958    1.524397
H        1.084996   -3.063663    0.640237
C        0.855081   -1.351021    1.988163
F       -1.073275   -0.031593    1.797040
F        0.230756    0.229677    3.630764
C       -0.151308   -0.743789    2.808820
F       -1.075260   -1.474384    3.458415
H        1.828063   -1.439936    2.465307

5
82
-1656.75379915
Al        0.010974   -0.337368    0.265799
N       -1.391933   -0.086068   -1.019418
C       -1.173362    0.083448   -2.327083
C        0.098824    0.210198   -2.895211
H        0.133629    0.349348   -3.969891
C        1.324517    0.349369   -2.217433
N        1.464193    0.144093   -0.913856
C       -2.349393    0.220228   -3.262858
H       -3.156107   -0.465479   -2.995961
H       -2.041133    0.038079   -4.293587
H       -2.757557    1.234478   -3.202391
C        2.490467    0.803893   -3.063337
H        3.444686    0.743170   -2.541079
H        2.324843    1.845845   -3.357564
H        2.539069    0.211015   -3.980856
C       -2.728302    0.102236   -0.503800
C       -3.523031   -1.012501   -0.179856
C       -4.795991   -0.788785    0.349739
H       -5.425571   -1.640327    0.596679
C       -5.269286    0.495672    0.568107
H       -6.260183    0.649081    0.987072
C       -4.468984    1.584773    0.252190
H       -4.839978    2.590925    0.433178
C       -3.194677    1.416038   -0.288591
C       -3.064472   -2.445386   -0.413469
H       -2.003462   -2.419955   -0.682200
C       -3.214155   -3.305606    0.847890
H       -2.735278   -2.845333    1.717557
H       -2.760406   -4.290190    0.690632
H       -4.268751   -3.468489    1.096334
C       -3.822612   -3.087333   -1.583038
H       -4.899514   -3.116835   -1.381714
H       -3.482218   -4.116237   -1.742118
H       -3.672872   -2.536973   -2.517640
C       -2.361254    2.653823   -0.603523
H       -1.456129    2.336387   -1.132940
C       -3.111051    3.634035   -1.515299
H       -3.473165    3.154755   -2.431418
H       -2.453146    4.461079   -1.802227
H       -3.978920    4.068419   -1.007154
C       -1.914072    3.355006    0.685591
H       -2.780458    3.698386    1.263000
H       -1.303323    4.234002    0.445412
H       -1.323823    2.677213    1.307171
C        2.739606    0.322646   -0.262164
C        3.026503    1.556398    0.351684
C        4.235774    1.686583    1.037043
H        4.475332    2.633888    1.514187
C        5.135168    0.633994    1.118550
H        6.070293    0.755289    1.658671
C        4.838265   -0.573986    0.502831
H        5.551377   -1.392829    0.560835
C        3.643186   -0.758210   -0.194468
C        2.096981    2.759429    0.255276
H        1.165836    2.437421   -0.221810
C        2.721888    3.848301   -0.627121
H        3.644865    4.235573   -0.180337
H        2.029694    4.688970   -0.745844
H        2.971679    3.467768   -1.623693
C        1.730078    3.313782    1.635147
H        1.233731    2.545866    2.232517
H        1.042332    4.159990    1.527917
H        2.613752    3.673286    2.174522
C        3.394148   -2.088612   -0.896640
H        2.351557   -2.103307   -1.231035
C        3.608392   -3.292932    0.028851
H        4.661520   -3.396432    0.312617
H        3.318840   -4.215942   -0.484809
H        3.019204   -3.216989    0.946863
C        4.288199   -2.230036   -2.137333
H        4.125685   -1.422435   -2.856852
H        4.089661   -3.179964   -2.645298
H        5.347030   -2.215812   -1.854450
C        0.274214   -2.147389    1.024201
H       -0.680812   -2.661927    1.162438
H        0.847999   -2.771043    0.325917
C        0.981405   -2.073853    2.345261
F       -0.153677    0.812359    1.475612
F        0.988764   -2.237055    4.694262
C        0.407493   -2.338660    3.504725
F       -0.852837   -2.745933    3.653427
H        2.008741   -1.721269    2.395521

norbornene
17
-272.674597961
C       10.174257    4.476905    5.360885
H       10.981560    3.760940    5.479281
C        9.350300    4.601982    4.317632
H        9.345923    4.009187    3.408268
C        8.292397    5.625240    4.693120
H        7.743395    6.079407    3.864909
C        7.391299    4.942431    5.765766
H        6.536350    5.582021    6.010072
H        6.998783    3.983197    5.416609
C        8.350206    4.797126    6.979958
H        8.482317    3.758406    7.295746
H        7.984740    5.362932    7.843685
C        9.678267    5.414875    6.447823
H       10.398485    5.676437    7.226591
C        9.125010    6.564192    5.585348
H        9.904885    7.096103    5.033144
H        8.515529    7.278218    6.152264

Int-6 90
-1513.77681867
N        1.612680   -0.722324   -1.670324
Al        0.549401    0.003085   -0.113435
N       -1.134100   -0.486841   -1.124881
C        1.185216   -1.370334   -2.753228
C       -0.168630   -1.603702   -3.024236
C       -1.260913   -1.150316   -2.273390
C       -2.779635    1.083299    4.177943
C       -1.843078    1.315230    3.253729
H       -0.395770   -2.147246   -3.933464
H       -1.996710    1.549831    2.203867
H       -3.856480    1.097896    4.036012
C        2.186686   -1.868499   -3.768538
H        1.692669   -2.422462   -4.568018
H        2.734677   -1.028234   -4.207249
H        2.931125   -2.514101   -3.292964
C       -2.638753   -1.433881   -2.824817
H       -3.220328   -2.033655   -2.117574
H       -3.191929   -0.501331   -2.973680
H       -2.579031   -1.966781   -3.774784
C       -2.328503   -0.007849   -0.478653
C       -3.007830   -0.829895    0.439795
C       -2.759525    1.309394   -0.728567
C       -4.130053   -0.314815    1.089455
C       -3.886700    1.781115   -0.053056
C       -4.572969    0.978155    0.847427
H       -4.658857   -0.934324    1.810021
H       -4.229733    2.797575   -0.234149
H       -5.447346    1.362626    1.366140
C        3.021666   -0.454209   -1.542333
C        3.843263   -1.346080   -0.829107
C        3.540232    0.743421   -2.071592
C        5.188462   -1.016407   -0.654964
C        4.890551    1.030514   -1.870627
C        5.713364    0.160939   -1.167927
H        5.834744   -1.693944   -0.101053
H        5.303832    1.955381   -2.266955
H        6.762260    0.402551   -1.018033
C        2.667941    1.737289   -2.828588
H        1.698718    1.262735   -3.016292
C        3.310757   -2.641904   -0.232703
H        2.269969   -2.757251   -0.553943
C       -2.531920   -2.238117    0.770445
H       -1.770425   -2.518430    0.034591
C       -2.031817    2.234057   -1.696314
H       -1.221273    1.663867   -2.163512
C       -1.398280    3.417058   -0.953488
H       -2.164284    4.037737   -0.474581
H       -0.711711    3.070879   -0.172941
H       -0.836028    4.052498   -1.647316
C       -2.953563    2.724840   -2.818993
H       -3.772320    3.337715   -2.425947
H       -2.393324    3.339240   -3.531860
H       -3.398895    1.889025   -3.369358
C       -3.659896   -3.272423    0.681330
H       -4.421587   -3.106780    1.450959
H       -4.160827   -3.245344   -0.292682
H       -3.260407   -4.281153    0.829604
C       -1.872928   -2.271401    2.155864
H       -1.020436   -1.584499    2.205597
H       -2.582013   -1.963536    2.932984
H       -1.519843   -3.281938    2.390755
C        3.321179   -2.584763    1.300020
H        4.343234   -2.475158    1.680611
H        2.733847   -1.736830    1.667707
H        2.901931   -3.504442    1.722930
C        4.087293   -3.865418   -0.734360
H        4.087671   -3.926124   -1.828097
H        5.131597   -3.840228   -0.403889
H        3.640384   -4.786056   -0.344357
C        3.264546    2.113108   -4.189764
H        2.574412    2.760370   -4.741216
H        4.208523    2.658107   -4.080331
H        3.462136    1.227172   -4.802961
C        2.411416    2.991105   -1.982674
H        1.751608    3.687721   -2.512945
H        1.943867    2.735496   -1.025122
H        3.349841    3.513846   -1.764646
C       -1.573821    2.390458    5.880571
H       -2.385231    3.123824    5.856795
H       -1.144736    2.402727    6.888671
C       -0.486047    2.656178    4.802567
H        0.497734    2.805606    5.260625
H       -0.701877    3.534879    4.188047
C       -0.753928    0.307515    5.072030
H       -0.888357   -0.706808    4.683790
H        0.017219    0.308471    5.852276
C       -2.075510    0.959963    5.518961
H       -2.634289    0.463393    6.316450
C       -0.500588    1.344094    3.961431
H        0.374260    1.197246    3.323683

TS-6
90
-1513.74150011
N        1.319287   -0.684124   -0.862209
Al       -0.052394   -0.982941    0.537345
N       -1.531795   -0.695964   -0.766479
C        1.095621   -1.252651   -2.048496
C       -0.173889   -1.651660   -2.498488
C       -1.417191   -1.265500   -1.956512
C       -0.501728    0.067222    2.350711
C       -0.259251    1.241889    1.590343
H       -0.207829   -2.153909   -3.458169
H       -1.074296    1.805521    1.145807
H       -1.510771   -0.281523    2.571572
C        2.251458   -1.486868   -2.993872
H        1.892465   -1.827197   -3.965888
H        2.840696   -0.576700   -3.130600
H        2.925115   -2.245409   -2.583536
C       -2.638408   -1.571899   -2.792284
H       -2.932706   -2.610882   -2.600158
H       -3.487340   -0.933897   -2.543704
H       -2.414229   -1.481436   -3.857250
C       -2.778659   -0.129077   -0.337940
C       -3.697848   -0.904829    0.390268
C       -3.027655    1.232845   -0.614061
C       -4.858892   -0.285094    0.861167
C       -4.206437    1.800788   -0.133278
C       -5.114420    1.053686    0.607990
H       -5.578748   -0.869699    1.430197
H       -4.418006    2.847292   -0.336969
H       -6.024130    1.516240    0.981657
C        2.638821   -0.190911   -0.573465
C        3.618796   -1.063170   -0.063732
C        2.911932    1.181280   -0.772261
C        4.883000   -0.543294    0.228001
C        4.194394    1.644290   -0.479312
C        5.175889    0.793271    0.015310
H        5.649117   -1.202435    0.629916
H        4.433275    2.692922   -0.627030
H        6.166196    1.179193    0.242463
C        1.830944    2.141761   -1.262748
H        0.918890    1.875376   -0.713122
C        3.352550   -2.539203    0.211505
H        2.373702   -2.797390   -0.207162
C       -3.499591   -2.394878    0.640012
H       -2.557408   -2.696935    0.169929
C       -2.060000    2.056142   -1.456041
H       -1.077873    1.579054   -1.376245
C       -1.915506    3.504928   -0.979371
H       -2.829811    4.084465   -1.150411
H       -1.669854    3.567298    0.085451
H       -1.113969    3.999143   -1.540325
C       -2.467030    2.041608   -2.936290
H       -3.468237    2.469077   -3.066972
H       -1.764673    2.635888   -3.531945
H       -2.477358    1.028657   -3.348262
C       -4.630263   -3.211679   -0.000574
H       -5.592713   -3.004749    0.481062
H       -4.739081   -2.983882   -1.066137
H       -4.432201   -4.283913    0.102312
C       -3.384386   -2.719870    2.133336
H       -2.511905   -2.232186    2.578535
H       -4.278466   -2.401492    2.681881
H       -3.268587   -3.799303    2.278190
C        3.287387   -2.813591    1.719804
H        4.230413   -2.541477    2.208499
H        2.478200   -2.247515    2.192265
H        3.102239   -3.877134    1.905955
C        4.400486   -3.449101   -0.443146
H        4.512500   -3.247234   -1.513756
H        5.385950   -3.323460    0.018871
H        4.115226   -4.499372   -0.323192
C        1.536425    2.006886   -2.764588
H        0.825913    2.782612   -3.075612
H        2.451455    2.140869   -3.354422
H        1.092591    1.042450   -3.022758
C        2.142865    3.610912   -0.958333
H        1.255104    4.222251   -1.151371
H        2.437814    3.768365    0.083541
H        2.946170    3.994896   -1.598707
C        0.093618    1.210844    4.417224
H       -0.961286    1.127398    4.697847
H        0.681217    1.176475    5.340920
C        0.401494    2.498269    3.597452
H        1.168246    3.108410    4.091522
H       -0.482185    3.127485    3.452318
C        1.734050    0.720639    2.772347
H        2.176655    0.108315    1.980589
H        2.524466    1.008068    3.474367
C        0.532581    0.063024    3.464787
H        0.699587   -0.901290    3.950797
C        0.928736    1.924081    2.254110
H        1.479791    2.645003    1.645114

6
90
-1513.79001722
Al       11.401530    5.093285    3.936877
N       12.332586    3.626381    3.069290
C       13.351401    3.770009    2.233949
C       13.895223    5.021100    1.880204
H       14.743863    4.998775    1.207213
C       13.947978    2.569317    1.538866
H       13.843467    1.653017    2.120551
H       15.003091    2.745423    1.319138
H       13.429702    2.418096    0.584969
C       11.762273    2.320001    3.287556
C       12.114555    1.607222    4.450406
C       11.516245    0.364640    4.662543
H       11.773161   -0.207689    5.549282
C       10.587628   -0.150240    3.767404
H       10.127530   -1.116471    3.956621
C       10.244667    0.573951    2.635578
H        9.510170    0.169485    1.942787
C       10.823256    1.816311    2.369372
C       13.141956    2.147256    5.439699
H       13.092811    3.240464    5.400568
C       12.852651    1.738571    6.887163
H       11.817373    1.954608    7.168565
H       13.510178    2.291917    7.565107
H       13.038158    0.671578    7.056471
C       14.565322    1.723094    5.052598
H       14.645035    0.630456    5.006632
H       15.285928    2.083176    5.794915
H       14.863672    2.125646    4.079990
C       10.409490    2.572618    1.111935
H       11.050286    3.455965    1.014967
C        8.962086    3.070949    1.211771
H        8.684730    3.618950    0.303693
H        8.265912    2.231372    1.322247
H        8.837538    3.737233    2.070037
N       12.358181    6.487175    3.028642
C       13.398245    6.282642    2.212615
C       14.070253    7.477842    1.583169
H       14.445759    8.161476    2.350639
H       14.900413    7.167756    0.947758
H       13.353014    8.043053    0.979610
C       11.875290    7.828782    3.239800
C       12.413452    8.602406    4.285035
C       11.819834    9.833916    4.564181
H       12.206577   10.438994    5.380723
C       10.741502   10.297273    3.822326
H       10.285290   11.253626    4.063615
C       10.259522    9.544056    2.761090
H        9.429962    9.922329    2.167817
C       10.818675    8.305705    2.442310
C       13.608847    8.138267    5.108033
H       14.049063    7.270514    4.604868
C       13.182627    7.680977    6.507340
H       12.514139    6.817367    6.446947
H       14.059174    7.395204    7.099559
H       12.661124    8.484684    7.040298
C       14.693657    9.219007    5.193925
H       14.357828   10.082513    5.778327
H       15.585563    8.818675    5.686999
H       14.986384    9.583784    4.203029
C       10.285860    7.529661    1.244145
H       10.908144    6.637057    1.114888
C       10.392804    8.356361   -0.043841
H       10.083385    7.756942   -0.906544
H       11.416634    8.703691   -0.221191
H        9.745909    9.239809   -0.006670
C        8.846359    7.055219    1.469491
H        8.486085    6.499703    0.595964
H        8.171146    7.903769    1.630312
H        8.789233    6.397185    2.341134
C       10.671438    4.765188    5.710311
H       10.857201    3.794908    6.184520
C        9.581365    4.719069    4.511970
H        9.171812    3.719390    4.323830
C        8.517188    5.702696    5.004994
H        7.843664    6.086154    4.230313
C        7.766257    5.048139    6.186439
H        6.870386    5.624558    6.449443
H        7.441807    4.030642    5.943976
C        8.813906    5.088027    7.338213
H        9.061703    4.091598    7.719865
H        8.445923    5.681006    8.184910
C       10.038291    5.765142    6.680884
H       10.726905    6.201379    7.412583
C        9.338064    6.769193    5.749837
H       10.021490    7.336728    5.106992
H        8.707760    7.482771    6.294608
C       10.598860    1.721007   -0.150211
H        9.909488    0.869671   -0.164109
H       10.398375    2.318721   -1.045698
H       11.615748    1.321002   -0.225531

4a
82
-1954.44152704
Al        2.457131    6.592293   12.351768
N        1.006466    7.825081   12.412720
C        1.167365    9.114544   12.718267
C        2.417206    9.715643   12.921844
H        2.404104   10.766351   13.183050
C        3.681198    9.151931   12.691080
N        3.875993    7.863473   12.404653
C       -0.043770   10.008012   12.798671
H       -0.479112   10.138876   11.802816
H        0.222508   10.988449   13.194826
H       -0.819319    9.562033   13.425654
C        4.864952   10.084026   12.737453
H        5.619162    9.721860   13.440009
H        4.558172   11.089407   13.026887
H        5.347421   10.128667   11.756255
C       -0.300044    7.354720   12.003534
C       -0.658185    7.458774   10.644691
C       -1.897342    6.957286   10.246140
H       -2.184031    7.021838    9.199039
C       -2.766890    6.375953   11.157700
H       -3.726834    5.988769   10.826854
C       -2.404243    6.293343   12.493257
H       -3.088625    5.841476   13.207615
C       -1.173942    6.776617   12.943149
C        0.247041    8.092549    9.595352
H        1.134926    8.490108   10.099800
C        0.721166    7.048585    8.577690
H        1.283400    6.254464    9.075310
H        1.367931    7.517962    7.827248
H       -0.129137    6.600884    8.050553
C       -0.442651    9.265596    8.886490
H       -1.305835    8.927502    8.302747
H        0.253201    9.750871    8.194014
H       -0.798936   10.022841    9.593407
C       -0.843194    6.666083   14.424540
H        0.156697    7.080357   14.578001
C       -1.817925    7.479481   15.286692
H       -1.822767    8.540699   15.016902
H       -1.542312    7.404117   16.343961
H       -2.843141    7.107147   15.182927
C       -0.833451    5.201734   14.884398
H       -1.847344    4.785533   14.887446
H       -0.441187    5.123142   15.904820
H       -0.218253    4.578616   14.231022
C        5.204611    7.416487   12.042079
C        6.099152    6.974726   13.036423
C        7.369155    6.549868   12.642980
H        8.069907    6.204597   13.399695
C        7.750998    6.554992   11.309988
H        8.744882    6.220952   11.024492
C        6.853242    6.980797   10.342514
H        7.151291    6.975283    9.296658
C        5.570397    7.413239   10.681848
C        5.740979    6.923498   14.515348
H        4.718565    7.293911   14.629603
C        6.655909    7.814129   15.366451
H        7.698617    7.483469   15.305724
H        6.354836    7.768376   16.418412
H        6.623894    8.863366   15.055611
C        5.790383    5.479822   15.036985
H        5.231931    4.799469   14.389865
H        5.368765    5.421047   16.046898
H        6.824123    5.119277   15.088042
C        4.632735    7.857562    9.565716
H        3.672070    8.137828   10.011237
C        4.369329    6.709749    8.584130
H        3.690794    7.038179    7.789353
H        3.908895    5.864618    9.101227
H        5.297471    6.372462    8.109257
C        5.177823    9.089118    8.831138
H        6.129002    8.866943    8.334595
H        5.347571    9.931039    9.511240
H        4.470212    9.416120    8.061724
F        2.468114    5.701673   10.942256
C        2.494384    5.375903   13.914696
C        2.476122    5.890242   15.130708
F        2.423354    7.208746   15.347477
F        2.503696    5.284212   16.302220
C        2.560223    3.901332   13.721700
F        3.672929    3.555889   13.033166
F        1.508015    3.461504   12.994589
F        2.571955    3.175084   14.855002

TS-7
82
-1954.37700474
Al       -0.114527   -0.018844   -0.641889
N       -1.464314    0.351849    0.675558
C       -1.276407    0.482567    1.994438
C       -0.032375    0.385760    2.619150
H       -0.029253    0.460875    3.699488
C        1.223664    0.382053    1.989212
N        1.381084    0.302908    0.672814
C       -2.457613    0.785067    2.885055
H       -2.962659    1.692739    2.540272
H       -2.135673    0.927510    3.917126
H       -3.199769   -0.016131    2.851981
C        2.425617    0.516111    2.896041
H        2.972886   -0.432283    2.917806
H        2.119911    0.758366    3.914699
H        3.120412    1.279235    2.538884
C       -2.819657    0.464680    0.182967
C       -3.243680    1.669752   -0.398419
C       -4.559044    1.758477   -0.861025
H       -4.899434    2.685423   -1.317168
C       -5.433556    0.689120   -0.753801
H       -6.453422    0.777491   -1.118893
C       -4.994015   -0.500836   -0.187998
H       -5.677106   -1.344856   -0.122816
C       -3.690342   -0.637651    0.284395
C       -2.322777    2.870040   -0.568505
H       -1.369592    2.643982   -0.078780
C       -2.034785    3.119308   -2.054514
H       -1.515921    2.265494   -2.499129
H       -1.398087    4.001872   -2.177534
H       -2.964562    3.292945   -2.608337
C       -2.889323    4.124973    0.105604
H       -3.820990    4.451877   -0.369375
H       -2.172846    4.950524    0.030370
H       -3.098023    3.952682    1.167334
C       -3.234627   -1.988379    0.821846
H       -2.241686   -1.861628    1.267804
C       -4.164388   -2.552768    1.901764
H       -4.292986   -1.861741    2.741591
H       -3.759649   -3.490563    2.297511
H       -5.159126   -2.770742    1.498440
C       -3.097281   -2.975895   -0.343167
H       -4.080696   -3.213458   -0.764990
H       -2.639709   -3.916825   -0.012021
H       -2.490933   -2.528056   -1.131647
C        2.656242    0.729719    0.132472
C        3.718818   -0.166409   -0.074693
C        4.900095    0.313580   -0.648818
H        5.721888   -0.377395   -0.824461
C        5.049055    1.648492   -0.983340
H        5.975201    2.003752   -1.427276
C        4.009571    2.533083   -0.728340
H        4.134993    3.587016   -0.965342
C        2.807607    2.100190   -0.173111
C        3.665561   -1.632506    0.327873
H        2.711985   -1.796144    0.837284
C        4.786205   -1.998244    1.311108
H        5.770831   -1.912244    0.839316
H        4.673510   -3.033129    1.652889
H        4.787996   -1.346244    2.190248
C        3.734524   -2.549715   -0.899632
H        3.004607   -2.255809   -1.657715
H        3.551257   -3.594347   -0.620617
H        4.725618   -2.498937   -1.363940
C        1.733446    3.135910    0.136981
H        0.828019    2.607845    0.447344
C        1.373416    3.982920   -1.086425
H        0.556285    4.670806   -0.836308
H        1.052289    3.337546   -1.906702
H        2.220219    4.593137   -1.420919
C        2.165116    4.028854    1.308464
H        3.082788    4.578367    1.068451
H        2.353097    3.447175    2.217612
H        1.384831    4.763365    1.536565
F        0.537660    1.083286   -1.733931
C        0.480847   -2.288912   -0.644738
C        0.562904   -3.107771    0.385468
F        0.472384   -2.728276    1.638067
F        0.861200   -4.390984    0.341078
C        0.242283   -2.589405   -1.941427
F        0.882447   -2.055105   -2.928973
F       -1.205220   -0.751886   -1.785336
F       -0.662431   -3.402681   -2.381172

Int-7
82
-1954.41951256
Al       -0.023899    0.209253   -0.331878
N       -1.464665    0.566196    0.835267
C       -1.290358    0.692291    2.152255
C       -0.028690    0.789533    2.758277
H       -0.019736    0.869465    3.838162
C        1.212813    0.915305    2.114529
N        1.369731    0.798619    0.795414
C       -2.500190    0.786170    3.045526
H       -3.030726    1.726817    2.863751
H       -2.212021    0.745252    4.096478
H       -3.204552   -0.022014    2.829618
C        2.411983    1.229092    2.971105
H        3.202421    0.490069    2.812025
H        2.143439    1.247648    4.027690
H        2.830459    2.201660    2.693556
C       -2.794468    0.651621    0.277785
C       -3.333149    1.923061    0.003144
C       -4.594342    1.991961   -0.586922
H       -5.023700    2.964446   -0.815351
C       -5.306074    0.840663   -0.897888
H       -6.286929    0.914420   -1.360006
C       -4.758449   -0.402291   -0.620552
H       -5.317448   -1.302287   -0.866602
C       -3.497722   -0.524848   -0.031399
C       -2.564539    3.207045    0.283832
H       -1.707300    2.961536    0.920541
C       -2.009896    3.782599   -1.024950
H       -1.356491    3.057993   -1.520445
H       -1.437071    4.696737   -0.829782
H       -2.825382    4.036247   -1.712235
C       -3.408055    4.246097    1.030286
H       -4.235793    4.613690    0.414243
H       -2.791532    5.111052    1.296241
H       -3.836601    3.837793    1.952393
C       -2.946629   -1.912652    0.260629
H       -1.964577   -1.803897    0.726922
C       -3.848787   -2.676983    1.236986
H       -4.006726   -2.119457    2.167002
H       -3.394306   -3.639223    1.492676
H       -4.833643   -2.876459    0.799650
C       -2.740643   -2.713375   -1.029906
H       -3.679577   -2.829846   -1.583063
H       -2.362780   -3.713129   -0.791078
H       -2.007832   -2.226760   -1.678837
C        2.662527    1.056032    0.204421
C        3.564589   -0.006020    0.014648
C        4.803511    0.278576   -0.562779
H        5.515438   -0.529587   -0.714455
C        5.138768    1.567236   -0.951074
H        6.109261    1.768055   -1.397019
C        4.222272    2.595876   -0.784033
H        4.478551    3.600644   -1.112353
C        2.970227    2.363211   -0.214322
C        3.234885   -1.443346    0.391252
H        2.245162   -1.462269    0.854937
C        4.238919   -2.017283    1.397719
H        5.240816   -2.101136    0.961776
H        3.925382   -3.019217    1.707594
H        4.320631   -1.395973    2.296489
C        3.159417   -2.326263   -0.860343
H        2.353522   -1.996220   -1.521146
H        2.955538   -3.363437   -0.575069
H        4.103077   -2.307727   -1.417291
C        1.978167    3.513592   -0.110436
H        1.075249    3.144013    0.389259
C        1.570118    3.984174   -1.512063
H        0.852851    4.809608   -1.447096
H        1.105587    3.164748   -2.068006
H        2.439873    4.340306   -2.075760
C        2.529713    4.675229    0.724121
H        3.413887    5.120572    0.254683
H        2.815658    4.353832    1.731783
H        1.776010    5.463680    0.822643
F       -0.108315    1.085831   -1.740743
C        0.357035   -4.540476   -0.514302
C        0.298227   -4.082387    0.695745
F       -0.807286   -3.927248    1.404967
F        1.337805   -3.762088    1.448172
C        0.400355   -4.727981   -1.797898
F        0.347647   -3.775804   -2.706296
F        0.116528   -1.428456   -0.603060
F        0.503826   -5.901519   -2.392441

alene
7
-513.460829373
C        6.182734   15.838350    6.302690
C        6.045041   14.548898    6.288683
C        5.907185   13.259465    6.274471
F        5.441703   16.690090    5.621078
F        7.085324   16.499628    7.000717
F        5.139256   12.567310    7.093245
F        6.513378   12.438614    5.439043

1-F2
75
-1440.94745978
Al        7.266652    4.394080    2.018508
N        5.700028    5.063134    2.834079
C        5.365016    4.784189    4.094172
C        6.209009    4.103685    4.985034
H        5.812115    3.915339    5.974780
C        7.544338    3.732217    4.768054
N        8.167641    3.882419    3.598535
C        4.029076    5.245745    4.616151
H        3.984274    6.339626    4.620216
H        3.859182    4.882375    5.630084
H        3.219671    4.899933    3.967078
C        8.310362    3.175110    5.940001
H        8.807861    2.239827    5.668639
H        7.649785    3.000585    6.789879
H        9.096058    3.875066    6.243075
C        4.813447    5.857099    2.015873
C        4.945398    7.257871    2.031555
C        4.107709    8.007732    1.205976
H        4.197973    9.091586    1.199913
C        3.170759    7.394609    0.385448
H        2.528168    7.995806   -0.252286
C        3.064744    6.011625    0.374940
H        2.336984    5.534406   -0.277483
C        3.880296    5.215743    1.181943
C        5.987587    7.971214    2.882494
H        6.472619    7.226734    3.524073
C        7.073684    8.585112    1.990242
H        7.560435    7.809531    1.392613
H        7.835350    9.083124    2.601116
H        6.645648    9.332568    1.312208
C        5.359377    9.031298    3.794558
H        6.123399    9.475704    4.441047
H        4.577747    8.608385    4.435469
H        4.907793    9.843233    3.213994
C        3.734879    3.700867    1.120602
H        4.439472    3.258366    1.830719
C        2.321064    3.254180    1.512158
H        1.573391    3.627945    0.803586
H        2.039110    3.611619    2.508786
H        2.256150    2.161086    1.515590
C        4.109963    3.171519   -0.268347
H        3.455131    3.587468   -1.042721
H        4.014413    2.080860   -0.295460
H        5.146150    3.420837   -0.506967
C        9.580189    3.598723    3.498642
C       10.004181    2.345736    3.023184
C       11.376779    2.123879    2.889915
H       11.724700    1.160752    2.523410
C       12.299732    3.107953    3.210309
H       13.363327    2.916689    3.095100
C       11.860253    4.341133    3.673353
H       12.587526    5.113272    3.912959
C       10.501019    4.611527    3.827155
C        9.032529    1.232499    2.654576
H        8.014384    1.592688    2.826316
C        9.250672   -0.009851    3.526820
H       10.243911   -0.443099    3.363487
H        8.509531   -0.778778    3.284738
H        9.161816    0.219812    4.594531
C        9.134706    0.881828    1.166044
H        8.897983    1.751632    0.549306
H        8.419993    0.091079    0.914791
H       10.138243    0.524585    0.907743
C       10.059412    5.990025    4.300625
H        8.985751    5.949461    4.515823
C       10.262600    7.024515    3.186471
H       11.322486    7.101622    2.917211
H        9.926555    8.014484    3.516482
H        9.697797    6.743624    2.293009
C       10.771943    6.419162    5.588103
H       11.845571    6.563759    5.425808
H       10.654604    5.678343    6.386920
H       10.365026    7.370875    5.945437
F        6.918394    3.067546    1.079370
F        8.087881    5.559665    1.163435