104
cat2c Eel=-3679.144888 qhG=-3678.336935 NumImFreq=0
Co     0.812973    -0.026584    -0.003508
O    -0.456742     1.022640     0.871694
O    -0.519182    -0.995475    -0.878263
N     0.806158    -1.102790     1.570069
N     2.191726     1.023293     0.883136
N     0.873545     1.050071    -1.575485
N     2.123386    -1.160221    -0.892006
C    -1.037343     2.091834     0.449806
C    -1.169480    -2.022210    -0.452683
C     0.048156    -2.146157     1.728157
C     1.581852    -0.551714     2.602189
H     3.128415     0.906069     0.442660
H     1.958285     2.016691     0.819630
C     2.287799     0.607234     2.256688
C     0.188234     2.143161    -1.729301
C     1.612882     0.453167    -2.608643
H     3.064850    -1.107245    -0.449165
H     1.824883    -2.136482    -0.832966
C     2.247336    -0.746789    -2.264436
C    -2.059273     2.689873     1.265572
C    -0.719836     2.717101    -0.796736
C    -2.642638     3.861305     0.818774
C    -2.321364     4.516934    -0.398031
C    -1.366396     3.919855    -1.186919
C    -3.045225     5.809960    -0.770106
C    -0.895495    -2.661830     0.796887
C    -2.226410    -2.555876    -1.268315
H     0.282012     2.680216    -2.681345
H     0.104508    -2.683994     2.682793
C    -2.479227     2.022073     2.578812
C    -2.885759    -3.684995    -0.818243
H    -3.682296    -4.089940    -1.443129
C    -2.610385    -4.354918     0.402057
H    -3.412826     4.314549     1.443503
C    -1.620142    -3.817923     1.190628
H    -1.366289    -4.264507     2.153707
C    -2.598994    -1.867105    -2.584995
H    -1.082646     4.352597    -2.148037
C    -3.417504    -5.596533     0.777984
C    -2.977632    -6.171642     2.124142
C    -3.222203    -6.673726    -0.299140
C    -4.905538    -5.227332     0.869119
C    -4.553911     5.538779    -0.866272
C    -2.565292     6.361293    -2.112520
C    -2.783142     6.867178     0.312644
C     2.975776    -1.471234    -3.201098
C     1.717463     0.923149    -3.924753
H    -3.876219     0.639513     1.625888
C    -2.999569     0.602778     2.292018
H    -3.309349     0.118916     3.232305
H    -2.230579    -0.018839     1.817274
C    -3.601925     2.796907     3.272554
C    -1.285384     1.963432     3.546544
H    -4.767765     4.785723    -1.640542
H    -5.094345     6.462613    -1.127350
H    -4.965332     5.170468     0.085644
H     1.223365     1.845206    -4.232182
C     2.446667     0.197901    -4.860390
C     3.057589     1.288566     3.192568
H     3.465359    -2.400366    -2.902441
C     3.074153    -0.998971    -4.507213
H    -1.489174     6.593070    -2.096600
H    -2.752942     5.653652    -2.934713
C     1.658668    -1.025950     3.918614
H     3.641420    -1.563353    -5.249717
H    -3.294677     3.819300     3.542312
H    -3.877825     2.278672     4.203372
H    -4.506750     2.861553     2.648431
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H    -1.591586     1.488472     4.492581
H    -0.925656     2.978180     3.779641
H     1.111119    -1.916951     4.226984
C     2.429836    -0.344326     4.853470
H    -1.918916    -6.473287     2.112130
H    -3.575640    -7.064733     2.360744
H    -3.120565    -5.449376     2.942608
C    -1.401820    -1.889477    -3.550115
C    -3.025858    -0.415924    -2.303810
C    -3.768277    -2.569564    -3.278813
H     2.519683     0.570043    -5.884498
H    -0.536389    -1.363409    -3.129533
H    -1.676110    -1.403112    -4.500130
H    -1.105340    -2.926217    -3.775379
H     3.601025     2.186881     2.892454
C     3.127016     0.813092     4.499369
H     2.480820    -0.719285     5.877879
H     3.726381     1.343713     5.241552
H    -3.137891     6.537505     1.300901
H    -1.706986     7.084923     0.395266
H    -3.904793    -0.393136    -1.640092
H    -3.300522     0.084543    -3.246319
H    -2.218863     0.155023    -1.828317
H    -3.527297    -3.610530    -3.544771
H    -4.008188    -2.037392    -4.211735
H    -4.676564    -2.573479    -2.656421
H    -3.551720    -6.326240    -1.290004
H    -3.805247    -7.574997    -0.051249
H    -2.162380    -6.961844    -0.377347
H    -5.071518    -4.458379     1.639493
H    -5.505545    -6.112819     1.132958
H    -5.289988    -4.837386    -0.085441
I     5.378209    -0.178628     0.008914
H    -3.103166     7.292573    -2.346210
H    -3.305160     7.805822     0.067428
17
PhenylEpoxide-S Eel=384.142976 qhG=-384.030029 NumImFreq=0
C    -2.572643     0.024523     0.739952
O    -2.469766    -0.487398    -0.571683
C    -1.603851     0.573634    -0.219034
H    -2.206807    -0.635597     1.536666
H    -3.490388     0.582025     0.965297
H    -1.847417     1.538112    -0.684663
C    -0.151584     0.265482    -0.124338
C     0.781590     1.305322    -0.058916
C     0.296329    -1.059558    -0.086755
C     2.142091     1.025099     0.059505
C     1.656501    -1.338724     0.028330
C     2.583196    -0.297752     0.104922
H     0.439272     2.343070    -0.102456
H    -0.435893    -1.866958    -0.162220
H     2.862724     1.844926     0.111531
H     1.997076    -2.376861     0.053630
H     3.649787    -0.517693     0.193688
120
cat2-R-IM1 Eel=-3765.405289 qhG=-3764.459856 NumImFreq=0
Co    -0.004165     1.099736     0.436523
O     1.315623     1.206739    -0.877472
O     0.370235    -0.702858     0.715841
N    -1.264126     0.760561    -0.944589
N    -0.366413     2.994695     0.074167
N     1.213036     1.485767     1.851057
N    -1.366442     1.026104     1.832684
C     2.549489     0.864112    -0.702232
C    -0.370581    -1.709307     0.389276
C    -1.843240    -0.386588    -1.133316
C    -1.485679     1.886026    -1.745758
H    -0.974999     3.437444     0.771941
H     0.524180     3.495832     0.079386
C    -0.997675     3.088170    -1.219730
C     2.494291     1.293023     1.754388
C     0.564679     1.796190     3.054614
H    -2.197716     1.576938     1.564965
H    -1.666935     0.054404     1.951426
C    -0.814002     1.543202     3.059184
C     3.322637     0.434386    -1.830470
C     3.192439     0.917437     0.573508
C     4.651461     0.106265    -1.618530
C     5.312587     0.164013    -0.366191
C     4.561899     0.578771     0.710706
C     6.779481    -0.251479    -0.268293
C    -1.517831    -1.597049    -0.459554
C    -0.024893    -3.012822     0.885986
H     3.101454     1.391105     2.664016
H    -2.641269    -0.447598    -1.885013
C     2.661173     0.296904    -3.205339
C    -0.862919    -4.068441     0.572795
H    -0.607314    -5.051722     0.968520
C    -2.030394    -3.971194    -0.227143
H     5.231855    -0.235523    -2.475906
C    -2.321655    -2.731115    -0.744605
H    -3.184853    -2.580647    -1.393976
C     1.239489    -3.203758     1.729888
H     4.998355     0.640053     1.709214
C    -2.877880    -5.216363    -0.481513
C    -4.095594    -4.902852    -1.350621
C    -3.371827    -5.774386     0.861349
C    -2.026258    -6.275811    -1.195981
C     6.914385    -1.721477    -0.693269
C     7.314046    -0.108178     1.156517
C     7.625197     0.631367    -1.197400
C    -1.586198     1.797154     4.186886
C     1.168145     2.327108     4.200568
H     1.919132    -1.721737    -2.824366
C     1.524352    -0.735703    -3.116020
H     1.033000    -0.842657    -4.096526
H     0.770799    -0.434091    -2.379083
C     3.652575    -0.189652    -4.264489
C     2.107413     1.653692    -3.670871
H     6.314685    -2.373794    -0.039445
H     7.965668    -2.044858    -0.630920
H     6.577626    -1.880482    -1.728839
H     2.233256     2.563052     4.208492
C     0.393798     2.578768     5.328941
C    -1.143402     4.285346    -1.907804
H    -2.659166     1.592697     4.167507
C    -0.977948     2.316283     5.328408
H     7.253565     0.932034     1.512022
H     6.763978    -0.746875     1.864629
C    -2.098232     1.887375    -3.003532
H    -1.577455     2.525731     6.216245
H     4.491557     0.510897    -4.398259
H     3.135458    -0.276106    -5.232040
H     4.065540    -1.180814    -4.021179
H     1.349074     2.035421    -2.976245
H     1.646653     1.548528    -4.666303
H     2.917364     2.396058    -3.751111
H    -2.443070     0.956012    -3.453710
C    -2.245942     3.087178    -3.692971
H    -4.754451    -4.161596    -0.872497
H    -4.685165    -5.818202    -1.509922
H    -3.804842    -4.518103    -2.340148
C     1.157037    -2.356450     3.010748
C     2.470704    -2.796989     0.902175
C     1.422440    -4.663453     2.151527
H     0.867077     2.998629     6.218993
H     1.069163    -1.288219     2.779252
H     2.062761    -2.508378     3.619428
H     0.288481    -2.656169     3.618497
H    -0.761095     5.211899    -1.474013
C    -1.776054     4.285152    -3.150698
H    -2.722762     3.084170    -4.675295
H    -1.889259     5.219860    -3.702950
H     7.306816     0.544814    -2.247222
H     7.549548     1.690863    -0.907409
H     2.555537    -3.425222     0.001448
H     3.387841    -2.934612     1.497557
H     2.418305    -1.746721     0.590807
H     0.589494    -5.022412     2.775908
H     2.344282    -4.755072     2.745452
H     1.519490    -5.335465     1.284874
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H    -2.619348    -7.185891    -1.378979
H    -1.147948    -6.565167    -0.599463
C    -4.416465     3.603923     1.305858
C    -4.162858     2.965434     0.009008
H    -4.432855     4.696601     1.375530
H    -5.002167     3.064905     2.058982
O    -3.145830     3.042571     1.013289
H     8.685444     0.336852    -1.146142
H     8.371686    -0.410467     1.189363
H    -3.976397     3.622379    -0.848582
C    -4.663922     1.609227    -0.337014
C    -5.096741     1.354167    -1.641635
C    -4.706548     0.577560     0.609658
C    -5.566268     0.089824    -1.996472
C    -5.167343    -0.687163     0.253733
C    -5.600568    -0.933622    -1.050316
H    -5.059098     2.151818    -2.387013
H    -4.377967     0.759386     1.636055
H    -5.901638    -0.096768    -3.019122
H    -5.186185    -1.487210     0.997092
H    -5.963658    -1.925484    -1.328918
121
cat2-R-TS1-PhC-mech Eel=-4063.276407 qhG=-4062.336028 NumImFreq=1
Co    -0.596462    -0.201327     0.339059
O    -1.112042     1.597475     0.499702
O    -2.057023    -0.575255    -0.779895
N    -1.546928    -0.537145     1.955681
N     0.915819     0.194747     1.490951
N     0.429095     0.089696    -1.234047
N    -0.081364    -2.079562     0.136319
C    -0.536438     2.618878    -0.037950
C    -3.190451    -1.093952    -0.455745
C    -2.730354    -1.069458     2.005078
C    -0.858748    -0.071525     3.086630
H     1.580255    -0.629527     1.499893
H     1.437900     1.010339     1.162963
C     0.442866     0.379835     2.830671
C     0.825782     1.258339    -1.633226
C     0.725826    -1.100169    -1.909145
H     0.664606    -2.354325     0.815869
H    -0.889659    -2.684997     0.292520
C     0.442612    -2.266891    -1.189197
C    -0.931985     3.943756     0.363652
C     0.474642     2.506945    -1.046391
C    -0.252341     5.018545    -0.181648
C     0.792166     4.924360    -1.136500
C     1.116877     3.659874    -1.567241
C     1.477792     6.194823    -1.635639
C    -3.550086    -1.414487     0.893737
C    -4.158380    -1.361634    -1.487808
H     1.487088     1.308846    -2.506252
H    -3.168811    -1.261582     2.992834
C    -2.068364     4.140748     1.372155
C    -5.351035    -1.958622    -1.122319
H    -6.073531    -2.169843    -1.910986
C    -5.712131    -2.315250     0.202438
H    -0.541925     6.017761     0.144638
C    -4.799702    -2.021764     1.187804
H    -5.014793    -2.241799     2.235070
C    -3.855497    -0.995284    -2.944314
H     1.884244     3.504999    -2.327701
C    -7.065657    -2.974078     0.463290
C    -7.271206    -3.276687     1.947369
C    -7.146027    -4.293538    -0.318604
C    -8.187779    -2.034241    -0.001933
C     0.438040     7.114078    -2.293003
C     2.567944     5.883302    -2.660845
C     2.122879     6.919341    -0.444881
C     0.688705    -3.520383    -1.736906
C     1.229956    -1.200225    -3.211017
H    -3.657718     3.931545    -0.110759
C    -3.351594     3.477025     0.844888
H    -4.172065     3.621528     1.565955
H    -3.209160     2.400728     0.687877
C    -2.374700     5.622801     1.600755
C    -1.674957     3.530325     2.726055
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H     0.915544     8.040376    -2.650154
H    -0.358457     7.400425    -1.589706
H     1.416319    -0.305468    -3.806399
C     1.474639    -2.455644    -3.757957
C     1.217638     0.938096     3.840918
H     0.467590    -4.417741    -1.154862
C     1.209953    -3.615602    -3.026362
H     3.355958     5.242649    -2.235318
H     2.159697     5.381203    -3.551393
C    -1.379620     0.037770     4.381496
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H    -2.490642     3.667285     3.454217
H    -0.776239     4.024200     3.128071
H    -2.399927    -0.277354     4.603138
C    -0.599279     0.589626     5.392689
H    -6.503247    -3.964715     2.333183
H    -8.251521    -3.753689     2.097861
H    -7.250190    -2.360392     2.557225
C    -2.643945    -1.799744    -3.441704
C    -3.572710     0.512415    -3.054267
C    -5.034712    -1.313260    -3.866795
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H    -2.422791    -1.540520    -4.489657
H    -2.852186    -2.880479    -3.397794
H     2.226698     1.291239     3.617242
C     0.693631     1.045785     5.127834
H    -1.014085     0.680353     6.398773
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H    -8.111689    -1.805170    -1.075605
C     3.416691    -2.604926     1.938733
C     3.724539    -2.230516     0.561788
H     3.485994    -3.684987     2.146045
H     3.934412    -2.038040     2.731118
O     2.148824    -2.147879     1.610693
H     3.043624     6.817862    -2.994639
H     2.617419     7.845064    -0.779762
H     3.427508    -2.946704    -0.204627
C     3.979982    -0.856724     0.124472
C     3.973418    -0.568715    -1.248066
C     4.197022     0.189980     1.034920
C     4.170978     0.731777    -1.700823
C     4.375473     1.493523     0.581944
C     4.362527     1.769378    -0.787201
H     3.818512    -1.380480    -1.961998
H     4.216237    -0.014653     2.107339
H     4.171181     0.938796    -2.773658
H     4.530922     2.300757     1.301320
H     4.505334     2.793101    -1.140694
I     6.343062    -3.313639     0.219569
121
cat2-R-IM2-PhC-mech Eel=-4063.306971 qhG=-4062.365545 NumImFreq=0
Co    -0.509715    -0.129500     0.411181
O    -0.754495     1.751737     0.567106
O    -1.996909    -0.273791    -0.724884
N    -1.534309    -0.317715     2.002640
N     1.022435     0.098374     1.612872
N     0.575292    -0.014653    -1.151518
N    -0.228373    -2.010328     0.283705
C    -0.171689     2.681812    -0.103466
C    -3.144053    -0.775505    -0.437617
C    -2.745684    -0.781961     2.032449
C    -0.836518     0.106399     3.140557
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H     1.642646     0.844436     1.288884
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C     0.742328     2.417064    -1.174707
C     0.242000     5.042189    -0.483170
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H     4.051226     1.984719    -0.804316
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I     5.275531    -3.702819    -0.435823
124
cat2-R-TS2-PhC-mech Eel=-4251.559124 qhG=-4250.609517 NumImFreq=1
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C     3.950313    -0.839905     0.205555
C     3.814254     0.247902    -0.666520
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C     4.055351     1.550210    -0.231723
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C     4.454940     1.781008     1.085118
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I     5.398257    -3.227957    -1.054833
C     1.516415    -2.988551     3.315166
O     2.619651    -3.038402     3.715895
O     0.343238    -3.030254     3.328509
124
cat2-R-IM3-PhC-mech Eel=-4251.582713 qhG=-4250.628594 NumImFreq=0
Co    -0.513942    -0.873770     0.078361
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124
cat2-R-TS3-PhC-mech Eel=-4251.551373 qhG=-4250.598277 NumImFreq=1
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C     7.504130    -3.024612    -1.293875
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H     7.046178    -3.746248    -3.280235
I     6.827679     1.608828     0.246329
C     3.318010    -2.110025     1.544461
O     4.514345    -2.262842     1.870412
O     2.355445    -2.862252     1.697969
123
cat2-R-IM4-PhC-mech Eel=-3953.691896 qhG=-3952.730739 NumImFreq=0
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N    -0.116842    -2.746130    -0.938075
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C    -0.589791    -2.404081     2.347291
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H    -0.670838    -2.085922    -1.497358
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C     3.493023     1.352721     1.643482
C     3.740932    -0.071244    -0.338927
C     4.597601     2.052053     1.186157
C     5.313177     1.762814    -0.001762
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H    -5.572835    -1.392167    -2.063237
C    -5.866882     0.076318    -0.528690
C    -5.684326     0.344832     0.831122
C    -6.839484     0.777566    -1.246051
C    -6.476465     1.298364     1.466734
C    -7.617745     1.745241    -0.612143
C    -7.440704     2.004034     0.746235
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H    -6.341117     1.490706     2.533448
H    -8.373676     2.291060    -1.181062
H    -8.057317     2.754362     1.246196
C    -3.356962    -2.329012    -0.550024
O    -4.624852    -1.994111    -0.345826
O    -2.800766    -3.255248    -0.028574
121
cat2-R-TS1-CH2-mech Eel=-4063.274659 qhG=-4062.335097 NumImFreq=1
Co    -0.485076    -0.724409     0.429250
O    -1.447148     0.868774     0.582854
O    -1.750616    -1.425515    -0.757759
N    -1.429979    -1.325547     1.972902
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N     0.489010    -0.122341    -1.087564
N     0.542653    -2.381678     0.181083
C    -1.059217     2.031648     0.177552
C    -3.009001    -1.558414    -0.514753
C    -2.698646    -1.605982     1.960363
C    -0.696641    -1.164321     3.157511
H     1.782417    -0.445949     1.443821
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C     0.489120    -0.430705     3.015033
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H     1.425677    -2.339867     0.741442
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C     0.938208    -2.428818    -1.200234
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C     0.028450     2.223489    -0.733891
C    -1.294968     4.437875     0.241708
C    -0.189796     4.650826    -0.621103
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H     4.088815     3.574418    -2.065653
121
cat2-R-IM2-CH2-mech Eel=-4063.302301 qhG=-4062.362177 NumImFreq=0
Co     0.642878    -0.067972    -0.362692
O     1.039333     1.797275    -0.436190
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N    -0.431654     0.097297     1.198047
N     0.178798    -1.925195    -0.256576
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H    -1.389956     1.138944    -1.202527
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C    -0.186054    -2.230125     1.043041
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C    -0.711011     2.502938     1.039594
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C    -1.498191     3.570056     1.538162
C    -2.139748     6.049704     1.624270
C     3.613813    -1.229875    -0.909278
C     4.220431    -1.172926     1.472354
H    -1.641105     1.179116     2.457763
H     3.253609    -1.041661    -3.010453
C     1.782090     4.450170    -1.188849
C     5.404150    -1.788841     1.111255
H     6.124801    -2.002258     1.901158
C     5.760361    -2.162287    -0.210752
H    -0.008900     6.131309    -0.033921
C     4.854566    -1.856742    -1.198501
H     5.069064    -2.081093    -2.245222
C     3.930017    -0.785814     2.925870
H    -2.287481     3.317310     2.248547
C     7.102674    -2.846048    -0.465565
C     7.304740    -3.162149    -1.947340
C     7.159691    -4.161746     0.324764
C     8.241635    -1.924063    -0.005466
C    -1.251452     7.064523     2.358540
C    -3.247017     5.597194     2.576261
C    -2.791331     6.726154     0.409000
C    -0.238146    -3.519883     1.594446
C    -1.058564    -1.332054     3.142886
H     3.291293     4.386237     0.387870
C     3.092066     3.914314    -0.587504
H     3.937206     4.147806    -1.255150
H     3.045740     2.827399    -0.445807
C     1.943317     5.960147    -1.379782
C     1.544670     3.826604    -2.572875
H    -0.777307     6.604134     3.239191
H    -1.849765     7.924043     2.700969
H    -0.452067     7.452867     1.709541
H    -1.340724    -0.477717     3.761356
C    -1.121675    -2.620295     3.668352
C    -1.141267     1.102060    -3.888991
H     0.088880    -4.371560     0.992502
C    -0.705303    -3.707813     2.892628
H    -3.929328     4.879419     2.094840
H    -2.837907     5.125981     3.483155
C     1.511438     0.348367    -4.376367
H    -0.736643    -4.716951     3.310988
H     1.060838     6.415263    -1.855704
H     2.806140     6.151624    -2.035851
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H     1.448304     2.737189    -2.505243
H     2.385474     4.063442    -3.244995
H     0.625169     4.228699    -3.027293
H     2.553837     0.094290    -4.573156
C     0.733653     0.890878    -5.394814
H     6.524273    -3.837964    -2.329650
H     8.276282    -3.658204    -2.093756
H     7.301036    -2.249537    -2.563052
C     2.722491    -1.582086     3.443009
C     3.646511     0.722885     3.017060
C     5.116577    -1.088941     3.844071
H    -1.470680    -2.774452     4.691359
H     1.827086    -1.391337     2.840513
H     2.505194    -1.303985     4.487180
H     2.932669    -2.663107     3.418544
H    -2.171982     1.400517    -3.684402
C    -0.588449     1.272080    -5.157398
H     1.172936     1.034447    -6.384362
H    -1.187563     1.708877    -5.958756
H    -2.038747     7.100781    -0.301269
H    -3.441421     6.019184    -0.129764
H     4.518902     1.302532     2.675211
H     3.442444     1.004173     4.062795
H     2.781532     1.001273     2.403012
H     5.353797    -2.163687     3.875476
H     4.867549    -0.777456     4.869920
H     6.024465    -0.543687     3.542052
H     7.048507    -3.993637     1.406685
H     8.125549    -4.666672     0.163154
H     6.357796    -4.845362     0.005330
H     8.226309    -0.974877    -0.563272
H     9.218330    -2.405332    -0.173880
H     8.168338    -1.686410     1.066532
C    -4.225070    -3.164000    -1.491474
C    -3.177636    -2.405961    -0.687092
H    -3.797232    -4.088554    -1.896930
H    -4.624770    -2.551505    -2.310145
I    -5.926602    -3.764181    -0.313161
O    -2.112580    -2.185285    -1.584848
H    -3.845379     6.465066     2.892764
H    -3.406212     7.583251     0.727503
H    -2.846517    -3.046460     0.149035
C    -3.697923    -1.105567    -0.106262
C    -3.850358    -0.943988     1.271861
C    -4.011112    -0.033406    -0.951143
C    -4.292348     0.269320     1.800703
C    -4.443591     1.182970    -0.426917
C    -4.582830     1.337885     0.953770
H    -3.606584    -1.773496     1.939718
H    -3.904885    -0.149255    -2.033706
H    -4.400237     0.382095     2.882384
H    -4.674134     2.014361    -1.097540
H    -4.918163     2.292178     1.367189
124
cat2-R-TS2-CH2-mech Eel=-4251.552975 qhG=-4250.603134 NumImFreq=1
Co    -0.723629    -0.092072     0.188902
O    -1.173497     1.729731     0.331106
O    -2.221342    -0.434130    -0.892599
N    -1.642564    -0.385655     1.831353
N     0.825541     0.260891     1.298628
N     0.285339     0.151029    -1.403656
N    -0.243872    -1.979335    -0.008249
C    -0.505749     2.715592    -0.165295
C    -3.367099    -0.898567    -0.534011
C    -2.840815    -0.878760     1.914188
C    -0.906398     0.049634     2.943766
H     1.453066    -0.597008     1.258010
H     1.377873     1.053140     0.962431
C     0.401015     0.457991     2.651065
C     0.771169     1.293053    -1.778657
C     0.485159    -1.049151    -2.096612
H     0.606342    -2.193702     0.591401
H    -1.004715    -2.602556     0.266435
C     0.149973    -2.199389    -1.369710
C    -0.800206     4.057818     0.264553
C     0.516519     2.548976    -1.156211
C    -0.011298     5.085181    -0.222676
C     1.050231     4.929226    -1.149975
C     1.270463     3.656556    -1.620848
C     1.873735     6.144292    -1.572248
C    -3.703342    -1.195723     0.827021
C    -4.376039    -1.127591    -1.536508
H     1.435172     1.313657    -2.651883
H    -3.257507    -1.055910     2.914104
C    -1.948104     4.322512     1.244059
C    -5.582167    -1.671779    -1.134404
H    -6.335561    -1.854308    -1.901043
C    -5.919837    -2.008548     0.201510
H    -0.219967     6.094597     0.132762
C    -4.968097    -1.749252     1.159055
H    -5.162602    -1.955478     2.213183
C    -4.101236    -0.780710    -3.003468
H     2.043382     3.458390    -2.365095
C    -7.291131    -2.610450     0.503973
C    -7.466455    -2.898479     1.994858
C    -7.447181    -3.928761    -0.268376
C    -8.387337    -1.627974     0.065908
C     0.953691     7.195576    -2.209312
C     2.956385     5.768226    -2.583841
C     2.554445     6.741738    -0.331679
C     0.265276    -3.460377    -1.941991
C     0.935498    -1.170822    -3.415051
H    -3.498733     4.295993    -0.293680
C    -3.263694     3.786899     0.654563
H    -4.093403     3.976020     1.354484
H    -3.205171     2.707843     0.464999
C    -2.134592     5.818031     1.510760
C    -1.656451     3.640087     2.589101
H     0.457041     6.790410    -3.104542
H     1.534080     8.082137    -2.510570
H     0.171472     7.531840    -1.512168
H     1.164245    -0.284545    -4.008729
C     1.056641    -2.435868    -3.983510
C     1.228115     0.978180     3.639449
H     0.003236    -4.345869    -1.358750
C     0.719381    -3.578447    -3.255313
H     3.661042     5.030085    -2.170180
H     2.525393     5.351812    -3.507311
C    -1.380106     0.159987     4.255544
H     0.805683    -4.565794    -3.713134
H    -1.249340     6.268946     1.985356
H    -2.982859     5.958932     2.197609
H    -2.355933     6.378632     0.589204
H    -1.542135     2.557128     2.470089
H    -2.480952     3.828638     3.295514
H    -0.731188     4.038370     3.034734
H    -2.402187    -0.124486     4.508241
C    -0.547460     0.670719     5.246840
H    -6.716184    -3.615437     2.362338
H    -8.460605    -3.334656     2.175631
H    -7.390809    -1.981364     2.599137
C    -2.948148    -1.646917    -3.534217
C    -3.745416     0.709981    -3.130467
C    -5.323426    -1.040935    -3.887405
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H    -2.029781    -1.487102    -2.957860
H    -2.743823    -1.400063    -4.588609
H    -3.210706    -2.715375    -3.482005
H     2.241066     1.295657     3.384156
C     0.751041     1.085416     4.944659
H    -0.924706     0.760636     6.267709
H     1.392789     1.496484     5.726357
H     1.819823     7.059376     0.423753
H     3.225116     6.005392     0.138159
H    -4.578750     1.338208    -2.777578
H    -3.555853     0.961746    -4.186321
H    -2.851685     0.957238    -2.545001
H    -5.615679    -2.102443    -3.890331
H    -5.084058    -0.762896    -4.924999
H    -6.194483    -0.443683    -3.575782
H    -7.359798    -3.778814    -1.355140
H    -8.435028    -4.375199    -0.071798
H    -6.676619    -4.654190     0.035530
H    -8.300002    -0.675512     0.611313
H    -9.384755    -2.049450     0.269071
H    -8.332762    -1.406613    -1.010692
C     4.278602    -3.055116     0.893636
C     3.225962    -2.083638     0.365714
H     3.833553    -4.045219     1.052206
H     4.748272    -2.707401     1.819378
I     5.891197    -3.366758    -0.510936
O     2.121126    -2.083298     1.221294
H     3.535109     6.662528    -2.860299
H     3.152987     7.624495    -0.607929
H     2.907488    -2.463627    -0.625815
C     3.757101    -0.676744     0.150247
C     3.818296    -0.120774    -1.129820
C     4.118438     0.115170     1.248222
C     4.220498     1.203449    -1.314831
C     4.512261     1.439785     1.067596
C     4.560173     1.990183    -0.215693
H     3.535056    -0.731977    -1.991600
H     4.063158    -0.313836     2.252481
H     4.261510     1.625035    -2.322505
H     4.781955     2.049821     1.933563
H     4.861017     3.031216    -0.357009
C     2.084269    -2.405117     3.105981
O     3.160555    -2.156167     3.534972
O     0.956702    -2.733829     3.243526
124
cat2-R-IM3-CH2-mech Eel=-4251.572625 qhG=-4250.619995 NumImFreq=0
Co    -0.789816    -0.825035     0.318725
O    -1.374099     0.952596     0.384919
O    -2.196339    -1.288346    -0.821795
N    -1.805886    -1.110897     1.904233
N     0.675908    -0.371857     1.503379
N     0.278833    -0.555820    -1.233197
N    -0.206001    -2.678581     0.213106
C    -0.779765     1.975250    -0.128819
C    -3.450279    -1.157278    -0.554723
C    -3.104424    -1.131402     1.918698
C    -1.025051    -1.046411     3.068090
H     1.492549    -0.947023     1.229505
H     0.960669     0.603806     1.376833
C     0.293033    -0.617566     2.866939
C     0.635647     0.610823    -1.672681
C     0.617125    -1.765217    -1.856514
H     0.534101    -2.953573     0.932441
H    -1.018017    -3.278029     0.370252
C     0.334693    -2.906920    -1.095748
C    -1.166860     3.292905     0.296196
C     0.245645     1.866442    -1.121132
C    -0.484404     4.373721    -0.233422
C     0.558614     4.285629    -1.190670
C     0.885950     3.024282    -1.632288
C     1.247381     5.559785    -1.676494
C    -3.958576    -1.100270     0.780666
C    -4.389823    -1.084533    -1.638375
H     1.304579     0.654880    -2.542561
H    -3.608651    -1.138222     2.894043
C    -2.292113     3.464877     1.320978
C    -5.734108    -0.977407    -1.327091
H    -6.442899    -0.912038    -2.153238
C    -6.260816    -0.931319    -0.011210
H    -0.766399     5.369464     0.109994
C    -5.352293    -0.997249     1.020812
H    -5.681639    -0.959606     2.060849
C    -3.886223    -1.083185    -3.085102
H     1.659910     2.878615    -2.388283
C    -7.769028    -0.795105     0.192356
C    -8.140227    -0.768017     1.674905
C    -8.482815    -1.984491    -0.466543
C    -8.249955     0.512980    -0.453334
C     0.209312     6.486898    -2.325426
C     2.338077     5.256535    -2.703549
C     1.892777     6.272089    -0.478547
C     0.617897    -4.174636    -1.588382
C     1.169295    -1.903267    -3.134023
H    -3.895158     3.361020    -0.158524
C    -3.592154     2.853148     0.770876
H    -4.405596     2.977729     1.503915
H    -3.475163     1.782644     0.561195
C    -2.561807     4.940603     1.622755
C    -1.902866     2.780760     2.642525
H    -0.263594     5.999225    -3.191894
H     0.688478     7.415708    -2.673666
H    -0.587021     6.767691    -1.619711
H     1.362504    -1.028541    -3.756617
C     1.450691    -3.175180    -3.625221
C     1.163074    -0.445051     3.936941
H     0.402114    -5.051923    -0.974903
C     1.177536    -4.309577    -2.858603
H     3.124146     4.609851    -2.283857
H     1.929390     4.764631    -3.599592
C    -1.456188    -1.349326     4.365479
H     1.395495    -5.303918    -3.253463
H    -1.684486     5.441737     2.060506
H    -3.383062     5.017019     2.351297
H    -2.864152     5.497678     0.722414
H    -1.736576     1.706133     2.502037
H    -2.704501     2.915042     3.386508
H    -0.982608     3.225741     3.053290
H    -2.466376    -1.720875     4.543479
C    -0.580720    -1.187618     5.434440
H    -7.833752    -1.692119     2.188856
H    -9.231185    -0.672262     1.784062
H    -7.677800     0.084763     2.195375
C    -3.120885    -2.383058    -3.384289
C    -2.967161     0.131866    -3.300473
C    -5.038872    -0.980360    -4.086214
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H    -2.248199    -2.492404    -2.728575
H    -2.773537    -2.381491    -4.430144
H    -3.775835    -3.258338    -3.247863
H     2.181457    -0.096215     3.751690
C     0.722862    -0.729774     5.227482
H    -0.919897    -1.428078     6.444304
H     1.402483    -0.605816     6.072794
H     1.150096     6.538779     0.288400
H     2.652735     5.631015    -0.004880
H    -3.521110     1.069598    -3.135562
H    -2.587394     0.139482    -4.334964
H    -2.112194     0.109460    -2.613900
H    -5.732373    -1.832092    -4.007235
H    -4.631905    -0.978214    -5.108774
H    -5.616793    -0.051915    -3.958509
H    -8.278228    -2.037629    -1.546526
H    -9.573535    -1.897469    -0.338121
H    -8.159201    -2.934843    -0.014362
H    -7.753838     1.381561     0.007052
H    -9.337743     0.629516    -0.323095
H    -8.039064     0.537555    -1.533140
C     5.141706    -1.989770    -0.142676
C     3.871012    -1.191372     0.095501
H     4.926272    -2.890068    -0.730467
H     5.669235    -2.261352     0.773701
I     6.531312    -0.833552    -1.327707
O     2.787817    -2.005847     0.542621
H     2.815674     6.193631    -3.027336
H     2.386011     7.201901    -0.803670
H     3.519504    -0.841827    -0.887443
C     4.010200     0.025458     0.985525
C     3.484232     1.247103     0.551373
C     4.559543    -0.055019     2.271125
C     3.475605     2.363722     1.386836
C     4.565361     1.064095     3.103173
C     4.016446     2.272362     2.668934
H     3.066376     1.325845    -0.454946
H     4.947301    -1.011348     2.626831
H     3.044214     3.302784     1.030977
H     4.993166     0.989170     4.105896
H     4.012981     3.142338     3.329749
C     2.893831    -2.927236     1.619665
O     3.994418    -3.135355     2.111392
O     1.770187    -3.389979     1.900179
124
cat2-R-TS3-CH2-mech Eel=-4251.552784 qhG=-4250.599641  NumImFreq=1
Co    -0.815772    -0.880130     0.286109
O    -1.397831     0.886738     0.464551
O    -2.220923    -1.278346    -0.879326
N    -1.838230    -1.277201     1.840888
N     0.639976    -0.494919     1.518431
N     0.240270    -0.522198    -1.257641
N    -0.225635    -2.728343     0.070801
C    -0.818288     1.939761    -0.007505
C    -3.474712    -1.135554    -0.610427
C    -3.136885    -1.269552     1.857524
C    -1.052169    -1.362347     2.998118
H     1.494362    -0.965219     1.183728
H     0.848624     0.508411     1.509915
C     0.271249    -0.929799     2.841539
C     0.562910     0.668374    -1.656883
C     0.571606    -1.693977    -1.952938
H     0.510754    -3.042840     0.749200
H    -1.036839    -3.335434     0.201824
C     0.302982    -2.879483    -1.258256
C    -1.183315     3.227761     0.514646
C     0.168172     1.891821    -1.041816
C    -0.537102     4.341852     0.007932
C     0.451401     4.315092    -1.008303
C     0.770947     3.080607    -1.525696
C     1.096319     5.620972    -1.469771
C    -3.986789    -1.136860     0.724490
C    -4.408794    -0.994413    -1.691173
H     1.202930     0.761651    -2.543998
H    -3.639499    -1.345330     2.830807
C    -2.245020     3.335328     1.613486
C    -5.751295    -0.870492    -1.376702
H    -6.456092    -0.750821    -2.200094
C    -6.281054    -0.874036    -0.061464
H    -0.805223     5.314800     0.420464
C    -5.377999    -1.013544     0.967955
H    -5.709165    -1.022480     2.008012
C    -3.903643    -0.941531    -3.136385
H     1.511909     2.981110    -2.321130
C    -7.786161    -0.711752     0.145497
C    -8.160934    -0.747865     1.626954
C    -8.526026    -1.850260    -0.571897
C    -8.233241     0.637380    -0.436828
C     0.012085     6.555343    -2.026268
C     2.139551     5.380950    -2.560858
C     1.788702     6.294218    -0.275472
C     0.578632    -4.117190    -1.824879
C     1.102694    -1.759340    -3.245349
H    -3.935347     3.337603     0.231010
C    -3.580334     2.766950     1.103747
H    -4.346875     2.844198     1.891790
H    -3.484218     1.712877     0.815498
C    -2.483518     4.788616     2.029219
C    -1.783072     2.563050     2.861051
H    -0.496299     6.095540    -2.887847
H     0.458270     7.506203    -2.358374
H    -0.751675     6.791998    -1.270120
H     1.286933    -0.851378    -3.821045
C     1.375926    -3.000538    -3.812978
C     1.152283    -0.925987     3.916005
H     0.372111    -5.028638    -1.259808
C     1.117202    -4.178311    -3.109520
H     2.954630     4.729859    -2.208800
H     1.694649     4.921857    -3.457035
C    -1.480288    -1.829922     4.246293
H     1.329479    -5.147733    -3.564539
H    -1.575995     5.256230     2.441789
H    -3.255968     4.818798     2.812412
H    -2.838943     5.405733     1.189534
H    -1.649191     1.496686     2.643750
H    -2.531335     2.661914     3.663698
H    -0.829132     2.966373     3.236724
H    -2.495268    -2.207506     4.379063
C    -0.593697    -1.832070     5.318279
H    -7.878945    -1.703285     2.095669
H    -9.249512    -0.630682     1.738647
H    -7.679328     0.066861     2.189311
C    -3.161356    -2.241282    -3.489394
C    -2.963155     0.264754    -3.300195
C    -5.053096    -0.777125    -4.132987
H     1.786006    -3.047811    -4.823947
H    -2.289891    -2.392983    -2.840586
H    -2.814850    -2.202799    -4.534758
H    -3.831354    -3.109885    -3.388012
H     2.173462    -0.569358     3.773137
C     0.717514    -1.378039     5.160037
H    -0.929020    -2.202514     6.289315
H     1.407809    -1.385944     6.005656
H     1.081422     6.513999     0.538341
H     2.584098     5.650542     0.131789
H    -3.500955     1.204709    -3.098976
H    -2.579275     0.307312    -4.332257
H    -2.111242     0.199638    -2.612794
H    -5.762210    -1.618440    -4.088622
H    -4.644778    -0.741437    -5.154351
H    -5.613907     0.156023    -3.968743
H    -8.319743    -1.855582    -1.652848
H    -9.614678    -1.743373    -0.441205
H    -8.226598    -2.828992    -0.165976
H    -7.717585     1.470291     0.065997
H    -9.318237     0.773799    -0.302881
H    -8.018822     0.708945    -1.513847
C     5.243930    -2.037508     0.259186
C     4.018640    -1.165910     0.068777
H     5.413673    -2.870695    -0.417507
H     5.940192    -1.890455     1.077099
I     6.865474    -0.575269    -1.188282
O     2.832949    -1.932809     0.334177
H     2.587003     6.339064    -2.865481
H     2.247732     7.246624    -0.584729
H     3.933427    -0.887355    -0.988069
C     3.964312     0.074887     0.926895
C     3.379431     1.232336     0.405811
C     4.345825     0.053048     2.273072
C     3.144981     2.341821     1.216725
C     4.134591     1.170007     3.080917
C     3.522460     2.310992     2.559422
H     3.095439     1.262352    -0.648113
H     4.789334    -0.849220     2.701199
H     2.664188     3.227469     0.793906
H     4.437804     1.143820     4.130179
H     3.343378     3.177974     3.199370
C     3.013043    -3.003494     1.182479
O     4.212784    -3.245495     1.460672
O     1.987619    -3.568601     1.556380
123
cat2-R-IM4-CH2-mech Eel=-3953.692668 qhG=-3952.731630 NumImFreq=0
Co    -0.137501    -0.990207     0.488803
O    -0.769717     0.721159     0.866835
O    -1.335003    -1.169166    -0.928033
N    -1.385199    -1.618703     1.786354
N     1.113729    -0.832885     1.982542
N     1.140935    -0.392366    -0.786296
N     0.506234    -2.786375     0.047097
C    -0.196656     1.846952     0.599957
C    -2.618642    -1.063574    -0.839448
C    -2.670139    -1.617561     1.592242
C    -0.798907    -1.859838     3.036608
H     2.002947    -1.306774     1.785514
H     1.326825     0.156518     2.137015
C     0.526414    -1.423929     3.160034
C     1.516633     0.843455    -0.916726
C     1.566690    -1.426779    -1.630272
H     1.159557    -3.156171     0.752497
H    -0.289197    -3.425508    -0.005210
C     1.196947    -2.711252    -1.216695
C    -0.762938     3.054340     1.136179
C     0.970497     1.959034    -0.220368
C    -0.115900     4.247999     0.869952
C     1.057268     4.379551     0.083712
C     1.567602     3.224058    -0.459797
C     1.667785     5.762739    -0.134743
C    -3.333446    -1.302413     0.374935
C    -3.371424    -0.712591    -2.009135
H     2.308955     1.069406    -1.641628
H    -3.320080    -1.844664     2.447308
C    -2.049102     2.997451     1.966711
C    -4.748736    -0.632282    -1.893026
H    -5.316643    -0.350788    -2.780236
C    -5.479183    -0.873309    -0.701965
H    -0.540962     5.159347     1.291068
C    -4.747968    -1.212055     0.413594
H    -5.238881    -1.405095     1.369058
C    -2.646124    -0.393862    -3.320253
H     2.448650     3.246933    -1.101966
C    -6.999648    -0.724525    -0.707064
C    -7.603446    -1.037867     0.661771
C    -7.605105    -1.687290    -1.738763
C    -7.361128     0.721250    -1.079433
C     0.646409     6.660441    -0.848738
C     2.935163     5.694730    -0.986790
C     2.030139     6.378742     1.224556
C     1.525310    -3.830340    -1.968779
C     2.266917    -1.268330    -2.829905
H    -3.367820     3.069367     0.227724
C    -3.188583     2.427514     1.104721
H    -4.121178     2.388192     1.690657
H    -2.960390     1.414114     0.753212
C    -2.475782     4.387609     2.443679
C    -1.838506     2.122479     3.214024
H     0.377497     6.242472    -1.831141
H     1.063914     7.667562    -1.006590
H    -0.279321     6.771300    -0.264059
H     2.537536    -0.276007    -3.191557
C     2.604074    -2.390486    -3.579911
C     1.227895    -1.582619     4.349349
H     1.229970    -4.823483    -1.623609
C     2.234792    -3.668940    -3.157758
H     3.715420     5.084969    -0.505355
H     2.736204     5.276980    -1.985682
C    -1.418366    -2.480449     4.128626
H     2.492915    -4.542312    -3.759748
H    -1.717486     4.854572     3.091320
H    -3.402849     4.299567     3.029920
H    -2.679737     5.069048     1.603365
H    -1.572504     1.093929     2.942264
H    -2.762396     2.096741     3.813746
H    -1.037482     2.536088     3.847191
H    -2.438468    -2.858429     4.048178
C    -0.716012    -2.636262     5.319000
H    -7.385360    -2.069923     0.976954
H    -8.697470    -0.926199     0.620287
H    -7.229049    -0.354036     1.439040
C    -1.834494    -1.612299    -3.790668
C    -1.713773     0.810288    -3.103148
C    -3.627975    -0.029595    -4.435910
H     3.149309    -2.262249    -4.517454
H    -1.072974    -1.895105    -3.053498
H    -1.328629    -1.380682    -4.741842
H    -2.496425    -2.475948    -3.962529
H     2.262581    -1.240338     4.416625
C     0.602171    -2.189065     5.436045
H    -1.201920    -3.125679     6.165671
H     1.147356    -2.323980     6.372030
H     1.148411     6.487495     1.873889
H     2.765711     5.753642     1.754342
H    -2.292194     1.699508    -2.806613
H    -1.180065     1.048050    -4.037418
H    -0.973586     0.603631    -2.321265
H    -4.320474    -0.855066    -4.662979
H    -3.065247     0.193252    -5.354986
H    -4.223535     0.862788    -4.188682
H    -7.231191    -1.488066    -2.754386
H    -8.701654    -1.584656    -1.762064
H    -7.364073    -2.732122    -1.488615
H    -6.938099     1.429760    -0.350284
H    -8.454775     0.853264    -1.092581
H    -6.980142     0.994435    -2.075086
C     6.239414    -2.445312     0.675564
C     5.446681    -2.106969    -0.594809
H     6.804860    -3.382464     0.581073
H     6.904877    -1.638898     1.004383
O     4.144284    -2.629735    -0.257355
H     3.344702     6.706551    -1.125948
H     2.467489     7.380369     1.087235
H     5.805068    -2.670706    -1.464050
C     5.331853    -0.644748    -0.928451
C     5.533004    -0.212150    -2.240505
C     5.000037     0.292608     0.059232
C     5.411801     1.138946    -2.565821
C     4.879708     1.641234    -0.263749
C     5.087457     2.066941    -1.577625
H     5.783430    -0.940353    -3.015986
H     4.837717    -0.021502     1.094193
H     5.573398     1.467037    -3.594923
H     4.622107     2.364296     0.513330
H     4.999157     3.126310    -1.830187
C     4.043699    -2.777649     1.054003
O     5.214147    -2.626685     1.656999
O     3.006549    -2.993890     1.633813
#TD: Найти файл cat2-S-IM1-CH2-mech
120
cat2-S-IM1-CH2-mech Eel=-3765.399773 qhG=-3764.454510 NumImFreq=0
Co     0.449210    -0.271105     0.591877
O    -0.383560    -1.357707    -0.674034
O    -1.022908     0.868094     0.639204
N     1.288613     0.637611    -0.853585
N     1.969456    -1.507310     0.481609
N    -0.335483    -1.177825     2.071940
N     1.335847     0.842984     1.924440
C    -1.522213    -1.946340    -0.521766
C    -1.120580     2.044569     0.117357
C     0.959108     1.829667    -1.249630
C     2.237318    -0.166922    -1.500375
H     2.680124    -1.347912     1.207009
H     1.621864    -2.460843     0.599338
C     2.575241    -1.341214    -0.817351
C    -1.406810    -1.906614     1.970152
C     0.219302    -0.794494     3.301113
H     2.354948     0.870825     1.751178
H     0.985201     1.802028     1.854512
C     1.091029     0.300971     3.237445
C    -2.274600    -2.318574    -1.685088
C    -2.063973    -2.265958     0.761866
C    -3.479723    -2.972889    -1.495083
C    -4.032176    -3.308002    -0.232838
C    -3.302014    -2.947999     0.876708
C    -5.385908    -4.012904    -0.166249
C    -0.136680     2.597686    -0.763122
C    -2.280410     2.838832     0.416964
H    -1.880044    -2.258127     2.896259
H     1.550021     2.290090    -2.052353
C    -1.760030    -1.949605    -3.079933
C    -2.349175     4.112651    -0.118090
H    -3.223867     4.716704     0.124045
C    -1.370528     4.694128    -0.964654
H    -4.055554    -3.241812    -2.381092
C    -0.285230     3.911236    -1.280946
H     0.494658     4.277090    -1.951085
C    -3.396656     2.268181     1.297716
H    -3.665463    -3.165094     1.882700
C    -1.575212     6.115169    -1.486976
C    -0.417163     6.562516    -2.378634
C    -1.677105     7.082486    -0.298496
C    -2.872526     6.173000    -2.307124
C    -6.451886    -3.116147    -0.813491
C    -5.804340    -4.299707     1.275638
C    -5.306643    -5.345616    -0.924933
C     1.690188     0.806970     4.385602
C    -0.028627    -1.401812     4.538355
H    -2.621179     0.057561    -3.047977
C    -1.638270    -0.419762    -3.186843
H    -1.262352    -0.139866    -4.184113
H    -0.951362    -0.021839    -2.430463
C    -2.715713    -2.420374    -4.178320
C    -0.393721    -2.607612    -3.335167
H    -6.526831    -2.153641    -0.283842
H    -7.438403    -3.605288    -0.779200
H    -6.221676    -2.903525    -1.868395
H    -0.676540    -2.276774     4.607859
C     0.573852    -0.894901     5.685049
C     3.441795    -2.272460    -1.373704
H     2.361381     1.665529     4.313546
C     1.428182     0.207907     5.615918
H    -5.080765    -4.952439     1.787913
H    -5.908490    -3.373873     1.862080
C     2.787382     0.070330    -2.765442
H     1.899482     0.595709     6.520922
H    -2.838658    -3.514647    -4.178192
H    -2.309298    -2.132802    -5.159733
H    -3.711937    -1.960863    -4.085800
H     0.355275    -2.271757    -2.607495
H    -0.036783    -2.349986    -4.345340
H    -0.475002    -3.704642    -3.276013
H     2.510276     0.957540    -3.336180
C     3.661723    -0.859878    -3.318215
H     0.540793     6.556582    -1.836031
H    -0.594158     7.590021    -2.730629
H    -0.314080     5.920383    -3.266877
C    -2.846562     1.914543     2.689799
C    -3.987645     1.016427     0.626753
C    -4.533661     3.274094     1.491114
H     0.380636    -1.374469     6.646888
H    -2.051971     1.161323     2.627650
H    -3.656020     1.516192     3.322273
H    -2.441662     2.810930     3.185874
H     3.689143    -3.181647    -0.822702
C     3.986653    -2.031278    -2.632684
H     4.083162    -0.674172    -4.308282
H     4.668226    -2.757991    -3.077145
H    -5.039900    -5.199961    -1.982578
H    -4.552248    -6.008981    -0.474163
H    -4.415266     1.270039    -0.356113
H    -4.796295     0.601180     1.249808
H    -3.228305     0.237904     0.485511
H    -4.193450     4.193283     1.992976
H    -5.312982     2.821499     2.122550
H    -5.004098     3.555259     0.536261
H    -2.517565     6.828949     0.365139
H    -1.833802     8.112905    -0.655036
H    -0.754420     7.064473     0.302094
H    -2.821553     5.490159    -3.169272
H    -3.041141     7.193240    -2.686828
H    -3.750374     5.892557    -1.705687
C     5.147761     0.868850     2.230502
C     5.039234     0.708005     0.775764
H     5.846502     0.231786     2.783504
H     4.909084     1.834683     2.689185
O     4.041474     0.182901     1.658186
H     4.700026     1.575643     0.197540
H    -6.278998    -5.862483    -0.895350
H    -6.779061    -4.810473     1.285614
C     5.850015    -0.279433     0.019870
C     6.395676     0.081388    -1.213926
C     6.081454    -1.564435     0.524701
C     7.175866    -0.824932    -1.930435
C     6.855728    -2.470451    -0.193979
C     7.407547    -2.101917    -1.422393
H     6.202277     1.077199    -1.620688
H     5.637512    -1.860500     1.478573
H     7.596244    -0.534156    -2.895887
H     7.027301    -3.473076     0.204604
H     8.014014    -2.814553    -1.986207
121
cat2-S-TS1-PhC-mech Eel=-4063.274635 qhG=-4062.334686 NumImFreq=1
Co    -0.585976    -0.296138     0.201489
O    -2.152828    -0.555237    -0.790683
O    -1.080522     1.459336     0.642675
N     0.252721     0.193225    -1.432887
N    -0.076106    -2.120842    -0.258035
N    -1.351041    -0.834620     1.860627
N     1.054309    -0.033034     1.211286
C    -3.260251    -1.085857    -0.403037
C    -0.605792     2.550734     0.146240
C     0.557604     1.412989    -1.753550
C     0.509634    -0.911329    -2.254156
H     0.746549    -2.421180     0.328922
H    -0.846669    -2.768610    -0.082961
C     0.320718    -2.154815    -1.637742
C    -2.540164    -1.343324     1.980131
C    -0.524854    -0.533691     2.954231
H     1.706720    -0.823332     1.012610
H     1.529406     0.833287     0.948155
C     0.746026    -0.052813     2.613471
C    -4.333503    -1.230259    -1.351545
C    -3.487832    -1.537977     0.936798
C    -5.502149    -1.833268    -0.923944
C    -5.738441    -2.312568     0.390387
C    -4.720395    -2.143856     1.298586
C    -7.079461    -2.963460     0.725375
C     0.250814     2.581326    -1.001090
C    -0.958215     3.809790     0.749046
H    -2.874110    -1.643178     2.981583
H     1.098093     1.581428    -2.692754
C    -4.163538    -0.730554    -2.789860
C    -0.389319     4.960161     0.232192
H    -0.644041     5.907705     0.707566
C     0.500143     5.005403    -0.871734
H    -6.307344    -1.948015    -1.649982
C     0.784095     3.805986    -1.480163
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121
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124
cat2-S-TS2-PhC-mech Eel=-4251.558419 qhG=-4250.609410 NumImFreq=1
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124
cat2-S-IM3-PhC-mech Eel=-4251.584104 qhG=-4250.629637 NumImFreq=0
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124
cat2-S-TS3-PhC-mech Eel=-4251.554233 qhG=-4250.600150 NumImFreq=1
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123
cat2-S-IM4-PhC-mech Eel=-3953.690442 qhG=-3952.729355 NumImFreq=0
Co     0.360561     1.426022    -0.018181
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121
cat2-S-TS1-CH2-mech Eel=-4063.270095 qhG=-4062.331508 NumImFreq=1
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121
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124
cat2-S-TS2-CH2-mech Eel=-4251.548632 qhG=-4250.599542 NumImFreq=1
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124
cat2-S-IM3-CH2-mech Eel=-4251.570469 qhG=-4250.615319 NumImFreq=1
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H    -8.016509     0.739878    -1.174742
H    -2.386422    -2.866245     4.201040
C    -0.484291    -2.579895     5.169869
C     0.757583    -3.717698    -2.198791
H     2.232317    -1.028326     3.806342
C     0.813308    -2.072200     5.070519
H    -7.809078    -2.256505     1.962946
H    -7.655541    -0.524661     2.361382
C     1.174783    -1.158731    -3.262444
H     1.516493    -2.198455     5.896022
H    -5.702932    -1.059741    -4.110516
H    -4.616587     0.024524    -5.004112
H    -5.612919     0.671081    -3.685074
H    -2.204796    -1.922343    -2.998646
H    -2.733902    -1.457188    -4.638056
H    -3.720164    -2.584044    -3.674359
H     1.324059    -0.169663    -3.695845
C     1.492466    -2.291099    -4.004678
H     2.605648     5.291111    -1.329153
H     2.107027     6.902237    -1.888081
H     1.412949     5.453268    -2.645452
C    -2.277331     2.240606     3.185325
C    -3.894480     2.418087     1.258213
C    -3.115864     4.450130     2.444953
H    -0.795052    -3.106886     6.074501
H    -1.997489     1.217789     2.905462
H    -3.116201     2.191293     3.898125
H    -1.424094     2.709352     3.701076
H     0.592093    -4.709015    -1.771987
C     1.289421    -3.568154    -3.478953
H     1.901135    -2.173210    -5.010183
H     1.540663    -4.451564    -4.069341
H    -8.257121    -1.769087    -1.756509
H    -8.138675    -2.982279    -0.460077
H    -4.215641     3.024396     0.396409
H    -4.742459     2.351617     1.959207
H    -3.660043     1.406604     0.904861
H    -2.306959     4.970258     2.981350
H    -3.958770     4.339600     3.143848
H    -3.453353     5.095594     1.619298
H     0.375462     6.648101     1.399741
H     1.531557     7.579905     0.422997
H     1.983132     5.971229     1.046819
H    -0.921515     6.342078    -2.150525
H    -0.163463     7.796809    -1.449820
H    -1.355443     6.873995    -0.508756
C     5.390830    -1.186044     1.095505
C     4.097844    -0.826596     0.372880
H     5.904723    -2.044599     0.658273
H     5.201990    -1.365869     2.160880
I     6.793686     0.457719     1.029754
O     3.029510    -1.694147     0.741200
H     3.766646     0.146872     0.767628
H    -9.208111    -1.174255     1.793496
H    -9.552026    -1.897827    -0.546610
C     4.241047    -0.670699    -1.124625
C     4.618184    -1.738919    -1.947815
C     4.015992     0.582791    -1.702600
C     4.771450    -1.547469    -3.319107
C     4.171750     0.775346    -3.075358
C     4.553947    -0.291423    -3.886819
H     4.779280    -2.720640    -1.497861
H     3.726393     1.423292    -1.064985
H     5.061822    -2.389277    -3.952439
H     3.996776     1.763007    -3.509578
H     4.677815    -0.145972    -4.962728
C     3.129607    -3.110237     0.778175
O     4.208772    -3.622674     0.510660
O     2.042504    -3.621124     1.107687
124
cat2-S-TS3-CH2-mech Eel=-4251.550909 qhG=-4250.597137 NumImFreq=1
Co     0.814508    -0.886765    -0.290176
O     2.219495    -1.199051     0.902549
O     1.531454     0.782446    -0.737324
N    -0.191532    -0.204737     1.169734
N     0.102720    -2.625879     0.235245
N     1.766857    -1.610814    -1.773700
N    -0.630796    -0.594312    -1.559416
C     3.470042    -1.146189     0.586147
C     1.060229     1.941440    -0.418364
C    -0.477630     1.048934     1.335624
C    -0.573054    -1.213442     2.063556
H    -0.668084    -3.009167    -0.364780
H     0.872304    -3.297298     0.205296
C    -0.407414    -2.515372     1.576024
C     3.061754    -1.695188    -1.813689
C     0.934649    -1.870510    -2.871766
H    -1.549011    -0.877454    -1.175625
H    -0.686967     0.408658    -1.757143
C    -0.353272    -1.328533    -2.765874
C     4.435526    -0.838171     1.601686
C     3.946694    -1.406206    -0.736840
C     5.772542    -0.815881     1.241901
C     6.267018    -1.079934    -0.059925
C     5.333513    -1.379910    -1.026616
C     7.769049    -0.996854    -0.327013
C     0.017964     2.125839     0.545050
C     1.612514     3.113122    -1.041680
H     3.532431    -1.984020    -2.763020
H    -1.144862     1.320486     2.163216
C     3.969559    -0.493893     3.019758
C     1.055709     4.340426    -0.726333
H     1.465888     5.223633    -1.216868
C    -0.008210     4.539592     0.190000
H     6.501118    -0.564456     2.013263
C    -0.493831     3.418829     0.823212
H    -1.290463     3.492686     1.565846
C     2.785376     2.981562    -2.018480
H     5.636765    -1.588971    -2.054125
C    -0.539764     5.950562     0.436421
C    -1.679114     5.955150     1.455579
C    -1.065738     6.530541    -0.884821
C     0.594788     6.837735     0.969520
C     8.254930     0.428734    -0.024866
C     8.104291    -1.324405    -1.781934
C     8.506862    -1.993322     0.578857
C    -1.293118    -1.512393    -3.772668
C     1.275590    -2.615964    -4.006039
H     3.631756     1.617761     2.575364
C     3.071305     0.753877     2.966517
H     2.717204     1.008477     3.978562
H     2.199558     0.587424     2.322803
C     5.148652    -0.182116     3.943838
C     3.196463    -1.675091     3.629257
H     7.740012     1.161051    -0.666172
H     9.338137     0.513394    -0.207424
H     8.070335     0.710007     1.022948
H     2.261177    -3.075916    -4.093028
C     0.334395    -2.794775    -5.015646
C    -0.743287    -3.615560     2.354504
H    -2.292650    -1.086157    -3.663917
C    -0.945960    -2.248146    -4.904469
H     7.790022    -2.344153    -2.052852
H     7.625402    -0.619936    -2.479323
C    -1.033228    -1.018206     3.368640
H    -1.680462    -2.405350    -5.696622
H     5.831595    -1.039850     4.046394
H     4.768067     0.060627     4.947549
H     5.731970     0.683545     3.593621
H     2.305694    -1.916821     3.036357
H     2.876552    -1.425132     4.653745
H     3.836806    -2.569835     3.684797
H    -1.128824    -0.013440     3.780809
C    -1.356872    -2.121387     4.151697
H    -2.531649     5.346422     1.116731
H    -2.042232     6.983405     1.603716
H    -1.351806     5.573832     2.435091
C     2.381340     2.108609    -3.218583
C     3.988087     2.357241    -1.290207
C     3.224509     4.342885    -2.562334
H     0.600079    -3.383737    -5.896037
H     2.094485     1.099316    -2.899579
H     3.224533     2.026184    -3.923107
H     1.533894     2.560244    -3.758503
H    -0.624675    -4.622261     1.948644
C    -1.220474    -3.416541     3.649912
H    -1.717191    -1.966364     5.170676
H    -1.476439    -4.276396     4.272092
H     8.328669    -1.787495     1.645087
H     8.179828    -3.024682     0.374637
H     4.305240     2.995585    -0.450384
H     4.840483     2.261552    -1.982351
H     3.748780     1.360591    -0.899809
H     2.421471     4.843175    -3.125694
H     4.072216     4.201432    -3.249701
H     3.557860     5.020241    -1.760912
H    -0.277987     6.580583    -1.651672
H    -1.446978     7.552626    -0.731127
H    -1.886996     5.914914    -1.283441
H     0.984887     6.444867     1.921227
H     0.230804     7.862634     1.144792
H     1.433987     6.899440     0.260326
C    -5.464827    -1.708459    -0.746370
C    -4.252006    -0.891434    -0.337582
H    -6.151620    -2.120881    -0.015606
H    -5.624576    -1.941892    -1.795868
I    -7.141506     0.286448    -0.990093
O    -3.060273    -1.624845    -0.653356
H    -4.196460     0.005065    -0.966587
H     9.191785    -1.258384    -1.937474
H     9.593502    -1.937725     0.406286
C    -4.246824    -0.483310     1.114338
C    -4.506689    -1.413907     2.126709
C    -3.965635     0.840682     1.459754
C    -4.505958    -1.017028     3.461335
C    -3.961588     1.238162     2.796791
C    -4.238598     0.309950     3.799642
H    -4.711008    -2.455502     1.866599
H    -3.761596     1.571462     0.672151
H    -4.711489    -1.750509     4.244132
H    -3.750381     2.279366     3.053617
H    -4.241818     0.619598     4.847430
C    -3.209622    -2.993525    -0.699036
O    -4.396106    -3.381548    -0.566494
O    -2.186513    -3.650094    -0.872776
123
cat2-S-IM4-CH2-mech Eel=-3953.694122 qhG=-3952.733083 NumImFreq=0
Co    -0.049939    -0.997650     0.240679
O    -1.374655    -1.147889    -1.065392
O    -0.736774     0.650592     0.782085
N     1.097454    -0.243567    -1.073034
N     0.612980    -2.729196    -0.392479
N    -1.125844    -1.811187     1.585864
N     1.310103    -0.871160     1.632661
C    -2.642263    -1.056262    -0.824087
C    -0.220738     1.817180     0.579156
C     1.434845     1.010014    -1.108769
C     1.555111    -1.193493    -1.993457
H     1.222351    -3.260404     0.250048
H    -0.219980    -3.300645    -0.551417
C     1.313555    -2.525073    -1.636431
C    -2.422981    -1.844205     1.533450
C    -0.378259    -2.215295     2.700659
H     2.240444    -1.128497     1.281362
H     1.366815     0.106470     1.932849
C     0.932011    -1.718351     2.735105
C    -3.520480    -0.600272    -1.861228
C    -3.218461    -1.415965     0.434266
C    -4.877045    -0.546003    -1.585891
C    -5.470507    -0.910181    -0.351842
C    -4.619221    -1.348391     0.637516
C    -6.981580    -0.774505    -0.172505
C     0.893702     2.040538    -0.290963
C    -0.791909     2.955448     1.245462
H    -2.967686    -2.200924     2.417734
H     2.194837     1.320485    -1.837093
C    -2.946148    -0.136770    -3.203607
C    -0.190097     4.187129     1.055351
H    -0.616589     5.044228     1.577144
C     0.938668     4.423695     0.229459
H    -5.539379    -0.183183    -2.372282
C     1.448320     3.337893    -0.442350
H     2.298178     3.442062    -1.118123
C    -2.035123     2.789038     2.125107
H    -5.000191    -1.638476     1.618282
C     1.511936     5.835189     0.118186
C     2.710576     5.885189    -0.829273
C     1.968910     6.304160     1.507390
C     0.429933     6.785953    -0.414279
C    -7.377168     0.698622    -0.354571
C    -7.429498    -1.228600     1.216576
C    -7.701669    -1.633394    -1.221996
C     1.795736    -2.039652     3.774754
C    -0.817698    -3.060721     3.725365
H    -2.550787     1.898208    -2.515314
C    -2.002502     1.053896    -2.962256
H    -1.572568     1.395270    -3.917712
H    -1.182364     0.780115    -2.288273
C    -4.046271     0.324963    -4.161782
C    -2.184442    -1.285263    -3.885196
H    -6.871097     1.333676     0.389270
H    -8.464694     0.823408    -0.230469
H    -7.110455     1.072824    -1.354539
H    -1.821218    -3.488174     3.700820
C     0.048259    -3.380812     4.767087
C     1.739535    -3.572694    -2.444038
H     2.811231    -1.636751     3.781260
C     1.349895    -2.876061     4.797096
H    -7.179796    -2.285005     1.400236
H    -6.969159    -0.622528     2.011999
C     2.182937    -0.913974    -3.212837
H     2.023105    -3.142039     5.614136
H    -4.756456    -0.483301    -4.396150
H    -3.588980     0.649386    -5.108734
H    -4.614344     1.178319    -3.760255
H    -1.347113    -1.631307    -3.266795
H    -1.785829    -0.946643    -4.855081
H    -2.856603    -2.136984    -4.075815
H     2.329822     0.116282    -3.538223
C     2.604228    -1.962673    -4.023894
H     3.531622     5.239596    -0.481579
H     3.098194     6.913464    -0.885848
H     2.438127     5.575182    -1.849813
C    -1.744161     1.817497     3.281232
C    -3.196991     2.260126     1.267125
C    -2.476200     4.119791     2.738649
H    -0.294782    -4.047420     5.561041
H    -1.469135     0.823267     2.909239
H    -2.636904     1.716712     3.918980
H    -0.922592     2.197235     3.909317
H     1.553852    -4.604062    -2.137264
C     2.394671    -3.289552    -3.641407
H     3.093418    -1.740409    -4.974580
H     2.726315    -4.106078    -4.285510
H    -7.442482    -1.330156    -2.247567
H    -7.437938    -2.696165    -1.106687
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H    -4.099503     2.137741     1.887686
H    -2.956511     1.289422     0.817132
H    -1.702623     4.551946     3.392362
H    -3.373969     3.954216     3.353055
H    -2.734736     4.864338     1.969976
H     1.137662     6.316426     2.228540
H     2.378514     7.325342     1.453116
H     2.752700     5.641285     1.905964
H     0.089253     6.471552    -1.412901
H     0.825290     7.811035    -0.493474
H    -0.448537     6.818881     0.247586
C     5.976739    -2.478375     0.291251
C     5.059516    -1.328500     0.715100
H     6.253737    -2.437038    -0.771381
H     6.881053    -2.550212     0.905211
O     3.763219    -1.965312     0.624142
H     5.211970    -1.078970     1.775821
H    -8.521054    -1.123194     1.308510
H    -8.793601    -1.537458    -1.112652
C     5.077439    -0.079340    -0.112195
C     5.019542    -0.134627    -1.509458
C     5.102472     1.165193     0.524701
C     5.003839     1.040769    -2.256519
C     5.084769     2.341483    -0.222742
C     5.038245     2.280296    -1.614898
H     4.976330    -1.096643    -2.025178
H     5.137358     1.212609     1.616149
H     4.964011     0.988896    -3.346872
H     5.107601     3.307996     0.285390
H     5.027344     3.200839    -2.203381
C     3.898202    -3.299751     0.610145
O     5.172078    -3.640764     0.507255
O     2.972002    -4.057368     0.682051
112
cat2-ethanol Eel=-3536.007285 qhG=-3535.116798 NumImFreq=0
Co    -0.590748     1.045831     0.313871
O     0.841505     1.041138    -0.879334
O    -0.311624    -0.749958     0.725648
N    -1.713536     0.683325    -1.179292
N    -0.843238     2.928707    -0.155151
N     0.495676     1.439048     1.829682
N    -2.097267     1.079989     1.555390
C     2.069799     0.776388    -0.587374
C    -0.975927    -1.769700     0.298835
C    -2.238370    -0.479056    -1.427731
C    -1.832922     1.789770    -2.031152
H    -1.542355     3.390242     0.449627
H     0.042707     3.427414    -0.056260
C    -1.324756     2.987888    -1.511754
C     1.783255     1.260224     1.844258
C    -0.253323     1.701607     2.985685
H    -2.816296     1.757571     1.249621
H    -2.538110     0.157173     1.590988
C    -1.630768     1.477584     2.860094
C     2.959418     0.360844    -1.634043
C     2.595490     0.895006     0.736553
C     4.278515     0.107638    -1.300191
C     4.824112     0.226256     0.003575
C     3.962883     0.624563     0.999887
C     6.297310    -0.104596     0.236315
C    -1.987434    -1.681822    -0.710572
C    -0.682473    -3.065063     0.848932
H     2.306104     1.362976     2.803865
H    -2.920013    -0.566250    -2.283631
C     2.429079     0.168136    -3.058216
C    -1.435735    -4.139761     0.412511
H    -1.219707    -5.117530     0.843724
C    -2.466793    -4.070590    -0.560018
H     4.948871    -0.219376    -2.095521
C    -2.710810    -2.835829    -1.112969
H    -3.467733    -2.707736    -1.888816
C     0.440501    -3.226578     1.878435
H     4.307015     0.730287     2.030247
C    -3.222018    -5.340624    -0.948146
C    -4.283207    -5.064461    -2.012969
C    -3.916043    -5.916209     0.295112
C    -2.230487    -6.372751    -1.505324
C     6.552805    -1.568139    -0.153718
C     6.695028     0.083281     1.700146
C     7.169916     0.816975    -0.628253
C    -2.489767     1.663550     3.938171
C     0.257192     2.144249     4.212851
H     1.740708    -1.873968    -2.701890
C     1.333138    -0.911482    -3.049367
H     0.938768    -1.057509    -4.067859
H     0.502910    -0.630287    -2.390500
C     3.531039    -0.292553    -4.014753
C     1.863115     1.491532    -3.599763
H     5.937138    -2.248109     0.455468
H     7.611491    -1.828793     0.003885
H     6.317380    -1.756901    -1.212026
H     1.320848     2.356007     4.329734
C    -0.603860     2.331539     5.288873
C    -1.324903     4.154589    -2.265638
H    -3.559597     1.478871     3.816549
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O    -3.396532     3.510540     0.980430
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109
cat2-methanol Eel=-3496.760319 qhG=-3495.896428 NumImFreq=1
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N     0.827642     1.445613     1.751147
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106
cat2-water Eel=-3457.537529 qhG=-3456.702534 NumImFreq=0
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113
cat2-DMSO Eel=-3933.907560 qhG=-3933.020562 NumImFreq=0
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O     4.062101     1.960076    -1.006799
C     5.772067     3.749595    -0.089983
H     5.219039     0.275124     1.034367
H     6.538838     1.384508     1.541013
H     4.807150     1.870578     1.774101
H     6.782036     3.868596     0.325880
H     5.680969     4.318901    -1.023831
H     5.003934     4.059392     0.632316
9
ethanol Eel=-154.749551 qhG=-154.693375 NumImFreq=0
O     1.146653    -0.395556    -0.000056
H     1.975652     0.094513     0.000484
C     0.090557     0.536189    -0.000056
H     0.138123     1.197133     0.888360
H     0.138263     1.197185    -0.888375
C    -1.218191    -0.216992     0.000017
H    -1.294742    -0.859406    -0.890746
H    -1.294668    -0.859045     0.891030
H    -2.070043     0.478892    -0.000067
6
methanol Eel=-115.504537 qhG=-115.47441 NumImFreq=0
O     0.742681     0.122863     0.000002
H     1.129695    -0.759018     0.000111
C    -0.651647    -0.019239    -0.000003
H    -1.094118     0.988356    -0.002510
H    -1.033339    -0.550574    -0.892686
H    -1.033802    -0.546234     0.895086
3
water Eel=-76.282848 qhG=-76.278256 NumImFreq=0
O     0.000000     0.120487     0.000000
H     0.752204    -0.481986    -0.000000
H    -0.752204    -0.481913    -0.000000
10
dmso Eel=-552.639441 qhG=-552.586869 NumImFreq=0
C    -0.262546    -0.771454     1.357978
S    -0.262546     0.420851     0.000000
O     1.111477     1.055525    -0.000000
C    -0.262546    -0.771454    -1.357978
H    -0.179793    -0.185832     2.283134
H    -1.200806    -1.343615     1.358202
H     0.610334    -1.430739     1.247852
H    -1.200806    -1.343615    -1.358202
H    -0.179793    -0.185832    -2.283134
H     0.610334    -1.430739    -1.247852
1
I- Eel=-297.887632 qhG=-297.903105 NumImFreq=0
I     0.000000     0.000000     0.000000
