4 
NH3
 N         0.000000    0.000000    0.117400
 H         0.000000    0.938678   -0.273932
 H        -0.812919   -0.469339   -0.273932
 H         0.812919   -0.469339   -0.273932
10
Me2CO
 C         -0.000001    0.187119    0.000010
 O         -0.000002    1.396142   -0.000001
 C          1.286978   -0.613652   -0.000005
 C         -1.286976   -0.613655    0.000009
 H          2.142184    0.062400   -0.000277
 H          1.328017   -1.262986    0.881097
 H          1.327762   -1.263412   -0.880800
 H         -2.142185    0.062394    0.000394
 H         -1.328047   -1.262862   -0.881190
 H         -1.327722   -1.263544    0.880707
3
H2O
 O           0.000000    0.000000    0.118463
 H           0.000000    0.762398   -0.473850
 H           0.000000   -0.762398   -0.473850
5
CH3Cl
 C             0.000000    0.000000   -1.127358
 H             0.000000    1.031828   -1.474944
 H            -0.893589   -0.515914   -1.474944
 H             0.893589   -0.515914   -1.474944
 Cl            0.000000    0.000000    0.658175
43
1
 C             0.813731    2.689333   -0.284592
 H            -0.113644    2.752069   -0.846591
 C            -2.282024    0.124521   -0.730674
 C            -0.796981   -0.455175    2.647688
 H             0.204702   -0.527329    3.062756
 C            -2.281874   -0.124546    0.730987
 C             2.454279    1.372662    0.939353
 H             2.803510    0.416128    1.319130
 C            -0.996095    0.224950   -1.292146
 C             1.260117    1.458985    0.211441
 C            -0.995814   -0.224904    1.292164
 C             1.570747    3.832907   -0.055477
 H             1.231626    4.788366   -0.441060
 C            -3.389728    0.262703   -1.560039
 H            -4.395203    0.190253   -1.157599
 C            -3.389361   -0.262793    1.560638
 H            -4.394970   -0.190494    1.158503
 C             3.201591    2.523265    1.161476
 H             4.128979    2.463596    1.721102
 C             2.760734    3.749048    0.664225
 H             3.349101    4.643993    0.839590
 C            -0.797631    0.455200   -2.647728
 H             0.203927    0.527443   -3.063089
 C            -3.197754   -0.496419    2.922150
 H            -4.062099   -0.603073    3.569651
 C            -1.916742   -0.593028    3.466327
 H            -1.790677   -0.773280    4.528342
 C            -3.198491    0.496405   -2.921586
 H            -4.063009    0.603045   -3.568859
 C            -1.917607    0.593054   -3.466064
 H            -1.791826    0.773373   -4.528101
 P             0.234484   -0.000014   -0.000098
 C             1.260111   -1.458980   -0.211553
 C             0.813672   -2.689381    0.284283
 C             2.454298   -1.372604   -0.939454
 C             1.570663   -3.832946    0.055034
 H            -0.113725   -2.752184    0.846229
 C             3.201598   -2.523191   -1.161662
 H             2.803619   -0.416045   -1.319064
 C             2.760699   -3.749041   -0.664597
 H             1.231476   -4.788417    0.440531
 H             4.129089   -2.463384   -1.721111
 H             3.349040   -4.643984   -0.840057
51
1---TS1
 C        -3.920829   -0.771914    1.019488
 H        -2.956594   -1.209808    0.810244
 H        -4.235185    0.061515    0.410303
 H        -4.240138   -0.782542    2.052702
 Cl       -2.318139    1.104810    1.692243
 O        -4.860262   -2.034951    0.388297
 H        -4.542393   -2.172915   -0.530569
 H        -5.811664   -1.821885    0.358101
 C        -2.044956    0.384157   -1.467136
 H        -1.980764    1.455138   -1.300582
 C         2.662645   -1.170930   -0.240863
 C         0.368506   -0.605206    2.661837
 H        -0.581514   -0.102809    2.822244
 C         2.187449   -1.249313    1.157525
 C        -1.165785   -1.849622   -1.096318
 H        -0.396948   -2.504535   -0.692540
 C         1.807033   -0.447059   -1.084993
 C        -1.069229   -0.464842   -0.937881
 C         0.955326   -0.603217    1.399774
 C        -3.109413   -0.161540   -2.180066
 H        -3.854269    0.496689   -2.616870
 C         3.809402   -1.755378   -0.771310
 H         4.486386   -2.320588   -0.138426
 C         2.830573   -1.897585    2.205589
 H         3.781221   -2.395591    2.043326
 C        -2.247487   -2.392826   -1.790228
 H        -2.312212   -3.467482   -1.931450
 C        -3.211276   -1.546562   -2.345423
 H        -4.015371   -1.962728   -2.949186
 C         2.058417   -0.330266   -2.447090
 H         1.371305    0.194338   -3.104779
 C         2.248054   -1.900861    3.471725
 H         2.752871   -2.405974    4.289015
 C         1.029893   -1.264652    3.698607
 H         0.588456   -1.276068    4.689497
 C         4.078757   -1.617696   -2.131116
 H         4.973006   -2.070778   -2.546529
 C         3.209073   -0.918653   -2.967985
 H         3.425384   -0.835824   -4.027662
 P         0.413949    0.200101   -0.125898
 C         0.467502    1.995446   -0.104362
 C         0.462272    2.689468    1.107559
 C         0.560903    2.680127   -1.321913
 C         0.551537    4.076913    1.093859
 H         0.365905    2.156008    2.046757
 C         0.636894    4.067558   -1.323159
 H         0.573812    2.141482   -2.265554
 C         0.634911    4.762651   -0.115091
 H         0.544676    4.622103    2.031328
 H         0.704838    4.603385   -2.263945
 H         0.699385    5.846017   -0.117659
60
1---TS2
 C           3.415320    0.171614   -0.527090
 O           2.159441    0.582772   -0.892680
 C           4.487131    0.682269   -1.490283
 C           3.495127   -1.334889   -0.334640
 H           4.467367   -1.638028    0.067423
 H           2.701461   -1.672115    0.339752
 H           3.351683   -1.829491   -1.298387
 H           4.446765    1.774224   -1.549126
 H           5.496815    0.375483   -1.197873
 H           4.276502    0.279922   -2.483612
 N           3.712866    0.857435    0.828546
 H           3.291916    1.928625    0.640616
 H           4.701391    0.828318    1.081400
 H           3.167836    0.417221    1.576554
 O           2.407469    2.784102   -0.002236
 H           2.823179    3.452590   -0.565276
 H           2.165308    1.762382   -0.615662
 C          -0.502158   -2.990560   -0.121720
 H          -1.083031   -3.013662    0.795390
 C          -3.174156    0.465609    0.022207
 C          -0.320272    1.725846   -2.044870
 H           0.745128    1.541950   -2.114866
 C          -2.490682    1.262021   -1.019963
 C           0.550398   -1.751448   -1.926148
 H           0.846200   -0.806482   -2.367824
 C          -2.315494   -0.386488    0.733306
 C          -0.142942   -1.772882   -0.711956
 C          -1.096726    1.054525   -1.103604
 C          -0.138366   -4.186271   -0.730917
 H          -0.412824   -5.130058   -0.271711
 C          -4.521600    0.517312    0.367736
 H          -5.206147    1.167255   -0.168167
 C          -3.096540    2.166590   -1.884688
 H          -4.166916    2.339796   -1.837227
 C           0.888692   -2.954059   -2.537752
 H           1.418420   -2.942635   -3.484904
 C           0.554301   -4.166891   -1.939415
 H           0.824938   -5.100908   -2.421447
 C          -2.767185   -1.139712    1.810721
 H          -2.085442   -1.747798    2.399536
 C          -2.320363    2.849157   -2.818568
 H          -2.793787    3.555461   -3.493008
 C          -0.947102    2.630622   -2.900448
 H          -0.357742    3.165750   -3.637262
 C          -4.986216   -0.265971    1.422026
 H          -6.036155   -0.226979    1.693334
 C          -4.118073   -1.081665    2.147371
 H          -4.491798   -1.665401    2.981740
 P          -0.637940   -0.229024    0.078212
 C           0.402170    0.238952    1.476463
 C           0.556676    1.586379    1.802523
 C           0.935252   -0.763708    2.294266
 C           1.261297    1.931585    2.953467
 H           0.179633    2.362284    1.144475
 C           1.629437   -0.407926    3.448553
 H           0.822891   -1.813064    2.031181
 C           1.790455    0.939957    3.777075
 H           1.405072    2.979644    3.193306
 H           2.041914   -1.180309    4.089797
 H           2.332888    1.214545    4.676273
43
2
 C        2.469661    1.383194   -1.023724
 H        2.764588    0.413629   -1.418450
 C       -2.379790   -0.148490   -0.727823
 C       -0.947470    0.521266    2.673775
 H        0.042077    0.604315    3.115100
 C       -2.379488    0.145833    0.728988
 C        0.930804    2.753567    0.264199
 H        0.024915    2.850603    0.856800
 C       -1.109484   -0.266791   -1.319758
 C        1.306463    1.515030   -0.258956
 C       -1.108923    0.265225    1.320138
 C        3.260307    2.501302   -1.261368
 H        4.165653    2.406688   -1.851518
 C       -3.505615   -0.302240   -1.531449
 H       -4.501575   -0.216594   -1.108856
 C       -3.504938    0.298834    1.533288
 H       -4.501092    0.212364    1.111323
 C        1.728521    3.866869    0.021024
 H        1.443738    4.831936    0.426407
 C        2.888658    3.739327   -0.739473
 H        3.508733    4.609996   -0.927047
 C       -0.948682   -0.522298   -2.673576
 H        0.040660   -0.604344   -3.115558
 C       -3.349701    0.563484    2.893021
 H       -4.231191    0.681393    3.514929
 C       -2.083409    0.674511    3.465697
 H       -1.981027    0.876480    4.526312
 C       -3.351011   -0.566517   -2.891324
 H       -4.232795   -0.685044   -3.512702
 C       -2.084989   -0.676338   -3.464814
 H       -1.983103   -0.877946   -4.525545
 As       0.208783   -0.000151   -0.000227
 C        1.308480   -1.513912    0.258131
 C        2.470035   -1.380943    1.025184
 C        0.936049   -2.752408   -0.267387
 C        3.262269   -2.497906    1.262890
 H        2.762469   -0.411307    1.421640
 C        1.735408   -3.864554   -0.024217
 H        0.031399   -2.850326   -0.861737
 C        2.893837   -3.735900    0.738662
 H        4.166347   -2.402422    1.854845
 H        1.453256   -4.829615   -0.431468
 H        3.515155   -4.605684    0.926234
51
2---TS1
 C           -3.287431   -1.248081    1.243911
 H           -2.288772   -1.480951    0.914147
 H           -3.839854   -0.486453    0.715398
 H           -3.523871   -1.430590    2.283300
 Cl          -2.056656    0.820729    1.917786
 O           -4.023420   -2.664631    0.532592
 H           -3.851910   -2.592327   -0.431325
 H           -4.988880   -2.692562    0.663697
 C           -2.343916    0.639394   -1.269289
 H           -2.313270    1.637993   -0.843678
 C            2.499692   -1.173168   -0.574623
 C            0.479951   -1.143366    2.591148
 H           -0.409120   -0.640298    2.954923
 C            2.102998   -1.522149    0.809766
 C           -1.331159   -1.547643   -1.550057
 H           -0.493146   -2.224445   -1.395558
 C            1.664730   -0.240420   -1.202072
 C           -1.291134   -0.248704   -1.043625
 C            0.935962   -0.899101    1.302019
 C           -3.453873    0.211898   -1.993125
 H           -4.271455    0.900800   -2.180202
 C            3.593855   -1.688296   -1.266915
 H            4.257762   -2.409605   -0.801212
 C            2.793158   -2.404086    1.635790
 H            3.695251   -2.892268    1.281467
 C           -2.453797   -1.979017   -2.261244
 H           -2.478134   -2.982992   -2.676065
 C           -3.515477   -1.096835   -2.479469
 H           -4.376333   -1.417557   -3.059511
 C            1.893538    0.159833   -2.510630
 H            1.239786    0.874325   -3.003494
 C            2.333174   -2.655178    2.926203
 H            2.882479   -3.340653    3.563751
 C            1.185478   -2.029596    3.403926
 H            0.838651   -2.222629    4.413475
 C            3.834292   -1.271483   -2.573144
 H            4.688172   -1.670386   -3.111242
 C            2.990200   -0.354392   -3.197938
 H            3.187161   -0.043006   -4.218240
 As           0.248648    0.273649   -0.033423
 C            0.350023    2.142957    0.243898
 C            0.662148    2.653789    1.502094
 C            0.153442    2.990826   -0.846585
 C            0.779785    4.028718    1.665857
 H            0.789446    1.986808    2.349368
 C            0.263984    4.366794   -0.671829
 H           -0.089933    2.590751   -1.828549
 C            0.577618    4.882061    0.582879
 H            1.018472    4.434168    2.643244
 H            0.105453    5.032254   -1.513847
 H            0.663722    5.955339    0.718326
60
2---TS2
 C         -3.189421   -0.125614   -0.665516
 O         -1.892997   -0.391313   -1.053636
 C         -4.145643   -0.204556   -1.853253
 C         -3.310314    1.195184    0.075475
 H         -4.308883    1.323201    0.503895
 H         -2.564180    1.235437    0.869831
 H         -3.115829    2.022541   -0.611475
 H         -4.082598   -1.192262   -2.320649
 H         -5.184308   -0.006818   -1.568619
 H         -3.838752    0.541269   -2.590032
 N         -3.603131   -1.266425    0.287009
 H         -3.109802   -2.211799   -0.247396
 H         -4.615230   -1.324218    0.405225
 H         -3.174104   -1.142652    1.209290
 O         -2.169030   -2.759348   -1.032628
 H         -2.507539   -3.179695   -1.836303
 H         -1.889707   -1.597093   -1.206235
 C         -0.161314    2.922029    0.751885
 H          0.206000    2.694418    1.749312
 C          3.122206   -0.258866    0.042459
 C          0.539267   -1.198661   -2.513383
 H         -0.531450   -1.099211   -2.635018
 C          2.563801   -0.822738   -1.209191
 C         -0.581135    2.274872   -1.544835
 H         -0.592525    1.514774   -2.319517
 C          2.177414    0.325384    0.897529
 C         -0.164189    1.953043   -0.252602
 C          1.165888   -0.721017   -1.368208
 C         -0.606825    4.209950    0.469893
 H         -0.611589    4.962212    1.251764
 C          4.462692   -0.290354    0.420928
 H          5.211099   -0.736148   -0.226291
 C          3.314524   -1.429239   -2.212685
 H          4.391203   -1.519181   -2.112123
 C         -1.001221    3.570561   -1.826382
 H         -1.313396    3.827750   -2.833332
 C         -1.027856    4.532135   -0.817818
 H         -1.364954    5.539707   -1.039185
 C          2.553343    0.832896    2.132803
 H          1.820328    1.247392    2.819963
 C          2.684374   -1.919875   -3.352664
 H          3.277276   -2.392305   -4.129292
 C          1.305815   -1.803264   -3.507020
 H          0.824937   -2.181795   -4.402572
 C          4.842261    0.249423    1.646528
 H          5.886711    0.225886    1.939862
 C          3.895065    0.803515    2.505583
 H          4.201362    1.204348    3.465881
 As         0.439488    0.192949    0.125149
 C         -0.539582   -0.798569    1.420497
 C         -0.579533   -2.187410    1.308158
 C         -1.136620   -0.151640    2.504350
 C         -1.257445   -2.931074    2.270591
 H         -0.134665   -2.686452    0.452984
 C         -1.811658   -0.902687    3.464726
 H         -1.098657    0.930695    2.601688
 C         -1.875847   -2.291457    3.343679
 H         -1.308597   -4.010226    2.171965
 H         -2.282382   -0.404384    4.306055
 H         -2.403011   -2.874254    4.092286
43
3
 C             1.017792    2.919633    0.194941
 H             0.058863    3.086536   -0.289737
 C            -2.536603    0.291505   -0.687956
 C            -1.207438   -1.090576    2.584934
 H            -0.241716   -1.275982    3.046241
 C            -2.536912   -0.291752    0.687302
 C             2.696048    1.406296    1.102236
 H             3.043987    0.398894    1.319105
 C            -1.298033    0.543383   -1.310525
 C             1.460059    1.626140    0.486397
 C            -1.298630   -0.543786    1.310398
 C             1.824973    4.002847    0.530618
 H             1.492637    5.011377    0.307907
 C            -3.695955    0.607436   -1.397591
 H            -4.673720    0.436305   -0.960183
 C            -3.696584   -0.607587    1.396451
 H            -4.674156   -0.436355    0.958648
 C             3.492420    2.498808    1.433004
 H             4.453250    2.340260    1.911308
 C             3.055932    3.791140    1.148144
 H             3.680420    4.639728    1.407831
 C            -1.206250    1.090059   -2.585072
 H            -0.240313    1.275317   -3.045997
 C            -3.613960   -1.152600    2.675677
 H            -4.527254   -1.390819    3.210984
 C            -2.380073   -1.396920    3.273217
 H            -2.328540   -1.821490    4.270077
 C            -3.612732    1.152375   -2.676813
 H            -4.525764    1.390705   -3.212513
 C            -2.378565    1.396508   -3.273855
 H            -2.326565    1.821014   -4.270717
 Sb            0.239908   -0.000214    0.000268
 C             1.460686   -1.626059   -0.485800
 C             1.018695   -2.919874   -0.195372
 C             2.696917   -1.405404   -1.100878
 C             1.826413   -4.002603   -0.531308
 H             0.059603   -3.087361    0.288788
 C             3.493813   -2.497448   -1.431935
 H             3.044671   -0.397745   -1.316864
 C             3.057602   -3.790096   -1.148114
 H             1.494305   -5.011386   -0.309392
 H             4.454814   -2.338306   -1.909699
 H             3.682470   -4.638332   -1.408041
51
3---TS1
 C         3.652626   -0.528074   -1.057140
 H         2.868530   -1.262272   -0.957746
 H         3.738040    0.275997   -0.344165
 H         4.178596   -0.467512   -2.000112
 Cl        1.944643    0.902481   -1.965471
 O         4.861516   -1.611354   -0.200120
 H         4.592996   -1.587943    0.741486
 H         5.772432   -1.271452   -0.247802
 C         2.245207    1.220907    1.468769
 H         2.011850    2.209921    1.081092
 C        -2.148521   -1.787504    0.574480
 C        -0.109879   -1.633791   -2.621621
 H         0.612358   -0.963916   -3.074552
 C        -1.603126   -2.178557   -0.759139
 C         1.746699   -1.143498    1.639176
 H         1.107133   -1.995891    1.416345
 C        -1.695699   -0.578586    1.125625
 C         1.441422    0.124741    1.144713
 C        -0.639761   -1.348637   -1.369269
 C         3.368821    1.040259    2.272657
 H         3.986054    1.893110    2.537105
 C        -3.069052   -2.551981    1.295575
 H        -3.440873   -3.492107    0.901552
 C        -2.001839   -3.325817   -1.447515
 H        -2.740499   -3.993175   -1.016539
 C         2.880908   -1.325194    2.435913
 H         3.104422   -2.308908    2.840465
 C         3.694072   -0.233338    2.747411
 H         4.558386   -0.365945    3.392332
 C        -2.139667   -0.146500    2.372002
 H        -1.777395    0.788000    2.794812
 C        -1.468371   -3.623600   -2.698569
 H        -1.797022   -4.518039   -3.218292
 C        -0.529692   -2.783435   -3.289498
 H        -0.128311   -3.014248   -4.270717
 C        -3.522186   -2.112101    2.536356
 H        -4.240053   -2.713004    3.085395
 C        -3.062734   -0.914143    3.079377
 H        -3.420697   -0.581036    4.047991
 Sb       -0.241139    0.311130   -0.126416
 C        -0.929834    2.278629   -0.428289
 C        -0.162801    3.288613   -1.014581
 C        -2.225843    2.539566    0.031446
 C        -0.702622    4.567157   -1.130700
 H         0.832829    3.084548   -1.392415
 C        -2.753412    3.821114   -0.100273
 H        -2.829076    1.757520    0.483477
 C        -1.991948    4.833336   -0.677076
 H        -0.112009    5.354835   -1.587126
 H        -3.760951    4.023823    0.247888
 H        -2.406314    5.831294   -0.778254
60
3---TS2
 C       -3.016933   -0.745239   -1.023130
 O       -1.617510   -0.801903   -1.114432
 C       -3.620651   -1.366030   -2.280581
 C       -3.534741    0.664859   -0.795034
 H       -4.619036    0.651077   -0.647479
 H       -3.065726    1.116500    0.082425
 H       -3.311289    1.291812   -1.660656
 H       -3.281944   -2.400778   -2.394553
 H       -4.715004   -1.351202   -2.259098
 H       -3.282418   -0.796621   -3.149073
 N       -3.418554   -1.641898    0.140751
 H       -2.583364   -2.609605    0.013292
 H       -4.405328   -1.896282    0.089816
 H       -3.255119   -1.171026    1.036067
 O       -1.490794   -3.044524   -0.346071
 H       -1.521413   -3.797950   -0.954700
 H       -1.373363   -2.001058   -0.890063
 C       -0.140015    3.186734   -0.019929
 H        0.270164    3.149281    0.986844
 C        3.108586   -0.236701    0.354286
 C        0.914523   -1.769077   -2.335085
 H       -0.129548   -1.744431   -2.626537
 C        2.703634   -1.047141   -0.833211
 C       -0.803045    2.080917   -2.075266
 H       -0.940157    1.168495   -2.649658
 C        2.110636    0.514893    0.994893
 C       -0.331093    2.018598   -0.762096
 C        1.343894   -1.083995   -1.201735
 C       -0.463283    4.419677   -0.581998
 H       -0.326476    5.328453   -0.005202
 C        4.410032   -0.198454    0.859467
 H        5.204631   -0.773942    0.396128
 C        3.613914   -1.756110   -1.620836
 H        4.670220   -1.748742   -1.374674
 C       -1.104343    3.318721   -2.636188
 H       -1.462057    3.375553   -3.659381
 C       -0.943613    4.483444   -1.887252
 H       -1.183980    5.445925   -2.327427
 C        2.398755    1.264898    2.130150
 H        1.615213    1.813242    2.648800
 C        3.185114   -2.463829   -2.739103
 H        3.910536   -3.004522   -3.338493
 C        1.841866   -2.467813   -3.104550
 H        1.517137   -3.004882   -3.989633
 C        4.701381    0.574992    1.979506
 H        5.716552    0.597532    2.362475
 C        3.702975    1.304823    2.619836
 H        3.937688    1.894271    3.500242
 Sb       0.237224    0.179572    0.063389
 C       -0.919584   -0.381920    1.732669
 C       -0.836142   -1.673333    2.259780
 C       -1.761785    0.566961    2.319817
 C       -1.634149   -2.022564    3.347707
 H       -0.185582   -2.417938    1.810970
 C       -2.556699    0.210004    3.409112
 H       -1.811620    1.583835    1.933744
 C       -2.499216   -1.087645    3.914634
 H       -1.579239   -3.028092    3.752422
 H       -3.212459    0.946053    3.863440
 H       -3.119264   -1.366441    4.760683
32
4
S       0.335279   -0.000161   -1.283139
C       1.744421    0.000589    1.107480
H       0.781803    0.001096    1.612093
C      -1.783599    0.734936    0.111821
C      -0.474429   -2.641932   -0.715331
H       0.378988   -3.029159   -1.262876
C      -1.783655   -0.734866    0.111913
C       3.030421   -0.000595   -0.973171
H       3.055027   -0.000957   -2.058830
C      -0.697032    1.282058   -0.579267
C       1.821274    0.000004   -0.284532
C      -0.697059   -1.282141   -0.579027
C       2.931261    0.000593    1.827200
H       2.901274    0.001047    2.911457
C      -2.695692    1.609812    0.697408
H      -3.556315    1.226647    1.236659
C      -2.695947   -1.609534    0.697494
H      -3.556581   -1.226122    1.236553
C       4.210791   -0.000614   -0.231350
H       5.166213   -0.001052   -0.744627
C       4.158284   -0.000054    1.158827
H       5.079758   -0.000064    1.731554
C      -0.474192    2.641788   -0.715771
H       0.379242    3.028775   -1.263451
C      -2.492179   -2.982628    0.581911
H      -3.201952   -3.665448    1.036674
C      -1.395236   -3.497112   -0.111758
H      -1.258077   -4.569993   -0.190247
C      -2.491749    2.982869    0.581640
H      -3.201381    3.665803    1.036449
C      -1.394833    3.497159   -0.112208
H      -1.257566    4.570014   -0.190851
40
4---TS1
 C           -5.436030   -0.657425   -0.941728
 H           -5.529496    0.395799   -0.715097
 H           -5.268305   -1.322800   -0.107089
 H           -4.921763   -0.892298   -1.863224
 Cl          -2.982686   -0.091069   -0.291743
 O           -7.005740   -0.992686   -1.395828
 H           -7.648600   -0.827622   -0.680130
 H           -7.119267   -1.911510   -1.704208
 S            0.144849    0.111198   -0.649581
 C            1.248307    1.868305    1.193612
 H            2.057449    1.150758    1.298223
 C            1.723200   -1.711218    0.448963
 C            2.404202    0.785816   -2.202539
 H            1.837295    1.574649   -2.686941
 C            2.537139   -1.031744   -0.566743
 C           -0.875879    2.508179    0.169884
 H           -1.708661    2.253706   -0.476571
 C            0.422328   -1.201161    0.543730
 C            0.180993    1.620629    0.332298
 C            1.842886   -0.004829   -1.213074
 C            1.252496    3.055510    1.912978
 H            2.071790    3.269718    2.590945
 C            2.090022   -2.751667    1.298484
 H            3.087791   -3.176244    1.246910
 C            3.860052   -1.272894   -0.931778
 H            4.426067   -2.064950   -0.451557
 C           -0.848378    3.697550    0.897551
 H           -1.660887    4.407809    0.788580
 C            0.206975    3.968470    1.761738
 H            0.218254    4.895226    2.326186
 C           -0.521866   -1.669674    1.441261
 H           -1.522605   -1.248297    1.459723
 C            4.446934   -0.485374   -1.917931
 H            5.477374   -0.669629   -2.203253
 C            3.731346    0.535951   -2.546930
 H            4.207746    1.137535   -3.313410
 C            1.162158   -3.237969    2.215849
 H            1.446004   -4.046486    2.881523
 C           -0.124473   -2.702868    2.290287
 H           -0.830675   -3.096392    3.013473
49
4---TS2
 C        -3.388499    0.788676   -0.487138
 O        -2.147346    0.831405   -1.058781
 C        -4.493761    1.138758   -1.481047
 C        -3.453852    1.629963    0.777641
 H        -4.418147    1.531646    1.285725
 H        -2.651609    1.334919    1.462200
 H        -3.313001    2.681311    0.512359
 H        -4.451077    0.462202   -2.340244
 H        -5.492140    1.092483   -1.033475
 H        -4.320154    2.154573   -1.842249
 N        -3.635452   -0.695956   -0.095034
 H        -3.196264   -1.247244   -0.990321
 H        -4.619980   -0.905196    0.077024
 H        -3.095017   -0.941360    0.740061
 O        -2.252220   -1.308651   -2.079585
 H        -2.604048   -1.413157   -2.974695
 H        -2.118483   -0.123563   -1.773965
 C        -0.810793   -2.307783    0.219828
 H        -0.770614   -2.699489   -0.791084
 C         3.003199    0.149155   -0.179398
 C         0.144791    2.522080   -0.062578
 H        -0.894829    2.463209   -0.367297
 C         2.334953    1.422181    0.114852
 C        -0.448862   -0.454689    1.764801
 H        -0.069970    0.543198    1.961019
 C         2.132813   -0.802640   -0.717140
 C        -0.336280   -1.029580    0.503714
 C         0.969124    1.416158   -0.200476
 C        -1.417632   -3.031011    1.244725
 H        -1.793270   -4.028956    1.043512
 C         4.342081   -0.195987   -0.011920
 H         5.048202    0.520211    0.396213
 C         2.888994    2.594596    0.622176
 H         3.944172    2.638420    0.872772
 C        -1.075772   -1.187035    2.771882
 H        -1.179511   -0.752866    3.760906
 C        -1.555639   -2.470994    2.514643
 H        -2.035344   -3.036530    3.306960
 C         2.532215   -2.072178   -1.097831
 H         1.833848   -2.785179   -1.524399
 C         2.076344    3.712245    0.796786
 H         2.506757    4.626312    1.192378
 C         0.723372    3.680681    0.455838
 H         0.114523    4.569722    0.581442
 C         4.765872   -1.470995   -0.378065
 H         5.808194   -1.742793   -0.249155
 C         3.874676   -2.401579   -0.914948
 H         4.227055   -3.386253   -1.201888
 S         0.458835   -0.165381   -0.866857
32
5
Se       0.334395    0.000052   -1.285710
C        1.671828    0.000302    1.261747
H        0.676490    0.000377    1.697533
C       -1.823248    0.736995    0.239359
C       -0.561707   -2.685793   -0.573190
H        0.273748   -3.093756   -1.133324
C       -1.823114   -0.737264    0.239370
C        3.104375    0.000039   -0.715936
H        3.210440   -0.000076   -1.796643
C       -0.767720    1.322191   -0.469685
C        1.848510    0.000152   -0.119212
C       -0.767484   -1.322276   -0.469669
C        2.803419    0.000347    2.066944
H        2.693966    0.000467    3.146181
C       -2.725286    1.590961    0.871731
H       -3.563950    1.187036    1.430231
C       -2.724992   -1.591386    0.871760
H       -3.563727   -1.187611    1.430261
C        4.228859    0.000081    0.107939
H        5.218943   -0.000008   -0.335099
C        4.075736    0.000237    1.490627
H        4.953335    0.000272    2.128465
C       -0.562192    2.685744   -0.573221
H        0.273190    3.093857   -1.133353
C       -2.543398   -2.969989    0.784252
H       -3.249152   -3.630226    1.277212
C       -1.473112   -3.517317    0.074973
H       -1.349371   -4.593422    0.022020
C       -2.543943    2.969597    0.784207
H       -3.249820    3.629712    1.277156
C       -1.473751    3.517109    0.074928
H       -1.350205    4.593237    0.021962
40
5---TS1
 C        5.361496    0.532640   -0.692980
 H        5.218031    0.961867    0.288011
 H        5.041016    1.116216   -1.544397
 H        5.257721   -0.540764   -0.758996
 Cl       2.809785    0.330475   -0.513826
 O        7.045471    0.641308   -0.787015
 H        7.369790    1.557809   -0.704057
 H        7.400008    0.269118   -1.616438
 Se      -0.113938   -0.092178   -0.877229
 C       -0.379951   -1.229152    1.763330
 H       -0.943290   -0.338592    2.023813
 C       -1.915800    1.665096    0.253246
 C       -2.592618   -1.463750   -1.641163
 H       -1.991384   -2.236040   -2.112036
 C       -2.744175    0.629410   -0.385720
 C        0.884935   -2.515989    0.129069
 H        1.319090   -2.589203   -0.863124
 C       -0.529801    1.469921    0.152110
 C        0.171481   -1.383007    0.498322
 C       -2.009476   -0.377814   -1.013636
 C       -0.190690   -2.247792    2.691685
 H       -0.606615   -2.146009    3.688560
 C       -2.370857    2.776748    0.959700
 H       -3.435840    2.961592    1.059553
 C       -4.135986    0.548491   -0.416731
 H       -4.743316    1.315557    0.053827
 C        1.058631   -3.530183    1.066316
 H        1.616804   -4.420719    0.797480
 C        0.523693   -3.393657    2.344566
 H        0.663702   -4.182462    3.076350
 C        0.401660    2.322607    0.719109
 H        1.463214    2.127854    0.606173
 C       -4.744375   -0.531512   -1.050998
 H       -5.827245   -0.594707   -1.073541
 C       -3.984194   -1.533252   -1.656400
 H       -4.477013   -2.369066   -2.141201
 C       -1.453204    3.648209    1.539899
 H       -1.812444    4.512651    2.088863
 C       -0.082030    3.424249    1.424344
 H        0.619099    4.112840    1.883695
49
5---TS2
 C        -3.439358    0.725015   -0.339764
 O        -2.238780    0.812868   -0.995229
 C        -4.618222    0.979112   -1.276006
 C        -3.471056    1.614477    0.891886
 H        -4.397092    1.488686    1.461230
 H        -2.615610    1.392671    1.537567
 H        -3.403226    2.658509    0.574561
 H        -4.590717    0.271711   -2.110708
 H        -5.583949    0.899214   -0.766154
 H        -4.520961    1.987234   -1.683941
 N        -3.577830   -0.754390    0.114490
 H        -3.158820   -1.314341   -0.781626
 H        -4.539770   -1.009615    0.343282
 H        -2.984264   -0.940057    0.929281
 O        -2.279189   -1.361732   -1.935050
 H        -2.675385   -1.553890   -2.796318
 H        -2.224741   -0.144427   -1.686751
 C        -0.730033   -2.372503    0.343722
 H        -0.649443   -2.825619   -0.638668
 C         2.924810    0.221165   -0.053096
 C         0.042735    2.600620   -0.112009
 H        -0.977172    2.552549   -0.478640
 C         2.209124    1.482555    0.196482
 C        -0.495325   -0.405507    1.756850
 H        -0.193481    0.628648    1.887441
 C         2.158470   -0.755126   -0.695696
 C        -0.351778   -1.047067    0.533189
 C         0.872694    1.498322   -0.227707
 C        -1.270955   -3.077802    1.415077
 H        -1.570075   -4.112092    1.280559
 C         4.251385   -0.079781    0.251192
 H         4.882320    0.653649    0.743598
 C         2.718273    2.638995    0.783929
 H         3.748580    2.672180    1.123948
 C        -1.050345   -1.120501    2.818499
 H        -1.173514   -0.636084    3.781829
 C        -1.437621   -2.449813    2.649455
 H        -1.865707   -2.997647    3.482847
 C         2.647417   -2.002271   -1.037872
 H         2.030657   -2.736715   -1.546775
 C         1.900300    3.757650    0.925473
 H         2.303927    4.656615    1.379720
 C         0.578444    3.744271    0.480416
 H        -0.037368    4.631074    0.586880
 C         4.764902   -1.330776   -0.081693
 H         5.798098   -1.561999    0.154984
 C         3.975338   -2.286178   -0.721440
 H         4.395028   -3.252554   -0.979358
 Se        0.356354   -0.168977   -1.004803
32
6
Te      0.388633    0.000022   -1.314761
C       1.697803    0.000053    1.446129
H       0.674536    0.000063    1.813615
C      -1.883118    0.739786    0.376950
C      -0.767618   -2.765154   -0.445870
H       0.015301   -3.238350   -1.030238
C      -1.883086   -0.739856    0.376945
C       3.275271    0.000021   -0.413528
H       3.479706    0.000010   -1.481021
C      -0.880587    1.385365   -0.363562
C       1.971879    0.000037    0.079502
C      -0.880528   -1.385385   -0.363574
C       2.764573    0.000054    2.337945
H       2.571306    0.000067    3.405538
C      -2.798275    1.543973    1.058276
H      -3.593496    1.091091    1.641570
C      -2.798204   -1.544087    1.058269
H      -3.593442   -1.091243    1.641570
C       4.332545    0.000021    0.494623
H       5.353639    0.000009    0.128297
C       4.076035    0.000038    1.862389
H       4.903094    0.000039    2.564736
C      -0.767739    2.765140   -0.445851
H       0.015161    3.238374   -1.030214
C      -2.698971   -2.930915    0.992643
H      -3.418863   -3.541068    1.527889
C      -1.692440   -3.543240    0.248820
H      -1.625840   -4.624906    0.204154
C      -2.699103    2.930806    0.992657
H      -3.419026    3.540923    1.527903
C      -1.692598    3.543181    0.248840
H      -1.626047    4.624850    0.204180
40
6---TS1
 C        -5.398225   -0.723311   -0.649403
 H        -5.347620    0.157349   -1.271655
 H        -5.415604   -0.599960    0.423409
 H        -5.013447   -1.644385   -1.060556
 Cl       -2.988432   -0.223111   -0.273419
 O        -7.099786   -1.071496   -0.944475
 H        -7.688250   -0.348212   -0.661125
 H        -7.401910   -1.886914   -0.504518
 Te        0.004117    0.103608   -0.898196
 C         0.912996    1.873462    1.425795
 H         1.735640    1.166441    1.497028
 C         1.810207   -1.719749    0.539882
 C         2.854881    0.976915   -1.855934
 H         2.372218    1.743955   -2.455093
 C         2.714782   -0.879849   -0.276353
 C        -1.148726    2.613101    0.365715
 H        -1.938677    2.458260   -0.362481
 C         0.432073   -1.463099    0.454857
 C        -0.088747    1.716814    0.470532
 C         2.112942    0.118366   -1.055640
 C         0.845483    2.957400    2.295936
 H         1.615751    3.089500    3.048627
 C         2.227071   -2.739698    1.397115
 H         3.282614   -2.973024    1.493035
 C         4.105594   -1.000210   -0.314851
 H         4.607200   -1.763700    0.271244
 C        -1.196101    3.698860    1.237666
 H        -2.013808    4.408427    1.165104
 C        -0.204059    3.869109    2.198618
 H        -0.247430    4.715618    2.876294
 C        -0.512525   -2.172565    1.179761
 H        -1.568052   -1.936880    1.084966
 C         4.858283   -0.141007   -1.109461
 H         5.938106   -0.245102   -1.132279
 C         4.242259    0.846009   -1.876358
 H         4.839626    1.510122   -2.492004
 C         1.294407   -3.461317    2.135533
 H         1.635351   -4.249787    2.798596
 C        -0.065984   -3.181867    2.032496
 H        -0.783831   -3.748668    2.616056
49
6---TS2
 C        -3.347045    0.974646   -0.178399
 O        -2.216191    0.910421   -0.967698
 C        -4.555765    1.440010   -0.985287
 C        -3.117959    1.813606    1.066819
 H        -3.980443    1.776581    1.739441
 H        -2.228165    1.462614    1.598682
 H        -2.958904    2.855514    0.776308
 H        -4.724247    0.763019   -1.828657
 H        -5.465302    1.493353   -0.378014
 H        -4.343449    2.433708   -1.384710
 N        -3.661978   -0.475725    0.255041
 H        -3.392469   -1.074456   -0.692478
 H        -4.633024   -0.590532    0.549386
 H        -3.049374   -0.770353    1.022311
 O        -2.656432   -1.217721   -1.895838
 H        -3.159469   -1.363169   -2.709254
 H        -2.419504   -0.015239   -1.661737
 C        -1.135421   -2.495110    0.335089
 H        -1.195095   -2.902315   -0.669190
 C         2.960438    0.208779    0.076783
 C         0.119684    2.684371    0.012902
 H        -0.889787    2.698431   -0.383451
 C         2.226979    1.467857    0.330157
 C        -0.515244   -0.696940    1.850280
 H        -0.039436    0.264218    2.028275
 C         2.266859   -0.796719   -0.612659
 C        -0.549874   -1.251932    0.572638
 C         0.897297    1.542937   -0.117497
 C        -1.713814   -3.183501    1.401157
 H        -2.172972   -4.151450    1.227817
 C         4.279265   -0.039721    0.458671
 H         4.848619    0.716347    0.989817
 C         2.758431    2.593115    0.962645
 H         3.781226    2.582401    1.324985
 C        -1.112078   -1.388566    2.904488
 H        -1.098774   -0.961405    3.902276
 C        -1.712342   -2.627441    2.678965
 H        -2.172171   -3.162989    3.503398
 C         2.851413   -2.017068   -0.919859
 H         2.302289   -2.786499   -1.455393
 C         1.985832    3.739778    1.123359
 H         2.417218    4.606438    1.613658
 C         0.676855    3.793196    0.648896
 H         0.092026    4.699942    0.763581
 C         4.874571   -1.261043    0.157527
 H         5.901132   -1.443009    0.458046
 C         4.169211   -2.248016   -0.527045
 H         4.643219   -3.196213   -0.757637
 Te        0.282845   -0.224229   -1.074851
21
7
C      -0.730030   -0.608706   -0.000093
C       0.730032   -0.608704   -0.000128
C       1.296848    0.660847    0.000086
Cl     -0.000001    1.914669    0.000287
C      -1.296851    0.660842    0.000143
C      -2.637543    0.971268    0.000249
C      -3.495107   -0.130274    0.000088
C      -2.991921   -1.433484   -0.000165
C      -1.623286   -1.682088   -0.000253
C       1.623287   -1.682087   -0.000331
C       2.991923   -1.433484   -0.000308
C       3.495107   -0.130273   -0.000079
C       2.637543    0.971268    0.000125
H      -3.009123    1.989441    0.000441
H      -4.566062    0.039824    0.000160
H      -3.682474   -2.269584   -0.000294
H      -1.246421   -2.699747   -0.000449
H       1.246420   -2.699745   -0.000510
H       3.682476   -2.269583   -0.000469
H       4.566062    0.039825   -0.000059
H       3.009123    1.989441    0.000301
29
7---TS1
 C           -5.381734   -0.593917    0.035904
 H           -4.993718   -1.594869    0.155829
 H           -5.289540   -0.136914   -0.939126
 H           -5.308049    0.050697    0.899748
 Cl          -2.872783   -0.076386   -0.054123
 O           -7.040380   -0.946346    0.116206
 H           -7.327055   -1.563205   -0.583154
 H           -7.595837   -0.146444    0.058121
 C            1.941035    1.089748    0.006093
 C            2.065761   -2.611445   -0.002267
 H            1.325025   -3.403223   -0.009933
 C            2.608782   -0.207613    0.008072
 C            0.551197    1.012390   -0.005325
 C            1.719896   -1.276285   -0.001112
 C            2.494425    2.371307    0.013683
 H            3.572510    2.495243    0.022867
 C            3.971303   -0.513971    0.017029
 H            4.707680    0.283260    0.024586
 C           -0.332047    2.066903   -0.010150
 H           -1.406366    1.906520   -0.020046
 C            4.369681   -1.845880    0.016203
 H            5.427589   -2.084552    0.022977
 C            3.433165   -2.882921    0.006704
 H            3.766659   -3.914771    0.006188
 C            1.652641    3.477878    0.009652
 H            2.083177    4.473426    0.015946
 C            0.264217    3.329582   -0.002204
 H           -0.373180    4.206926   -0.005224
 Cl           0.024796   -0.717496   -0.012472
38
7---TS2
 C        -3.594972   -0.088613    0.206960
 O        -2.476106   -0.008594   -0.571521
 C        -4.850519   -0.374754   -0.613292
 C        -3.742613    1.131472    1.101665
 H        -4.582288    1.036529    1.796927
 H        -2.819272    1.294167    1.668157
 H        -3.916646    2.008769    0.472811
 H        -4.726571   -1.307238   -1.173092
 H        -5.751146   -0.441013    0.005851
 H        -4.980227    0.435841   -1.333114
 N        -3.405613   -1.340300    1.121486
 H        -2.898389   -2.078149    0.413500
 H        -4.282218   -1.683650    1.517375
 H        -2.765224   -1.127071    1.889268
 O        -2.062391   -2.335961   -0.718789
 H        -2.423350   -2.895069   -1.420453
 H        -2.264386   -1.150444   -0.906838
 C         2.681161   -0.038423    0.092134
 C        -0.284786    2.153148   -0.356984
 H        -1.333646    1.946640   -0.545841
 C         1.990053    1.245490    0.007129
 C         1.828448   -1.128112   -0.052623
 C         0.618981    1.126589   -0.198933
 C         4.036173   -0.320544    0.277049
 H         4.749973    0.488559    0.392988
 C         2.497195    2.544326    0.082002
 H         3.558543    2.704802    0.241770
 C         2.194066   -2.456904   -0.028911
 H         1.471340   -3.255706   -0.152965
 C         1.630478    3.623254   -0.057157
 H         2.026204    4.631495   -0.000783
 C         0.263500    3.434462   -0.278359
 H        -0.388390    4.293208   -0.396996
 C         4.458069   -1.645462    0.308550
 H         5.510724   -1.863585    0.451862
 C         3.554412   -2.700934    0.157017
 H         3.908584   -3.725568    0.181243
 Cl        0.139751   -0.600233   -0.265122
21
8
C       0.730993    0.908997   -0.000128
C      -0.731019    0.908990   -0.000147
C      -1.342678   -0.341668    0.000060
Br      0.000023   -1.738859    0.000173
C       1.342681   -0.341652    0.000114
C       2.696359   -0.597337    0.000227
C       3.517909    0.530262    0.000076
C       2.968476    1.813961   -0.000156
C       1.592156    2.009873   -0.000297
C      -1.592197    2.009857   -0.000338
C      -2.968515    1.813927   -0.000294
C      -3.517926    0.530219   -0.000075
C      -2.696356   -0.597367    0.000110
H       3.105922   -1.600902    0.000402
H       4.594079    0.396525    0.000159
H       3.626852    2.675561   -0.000264
H       1.182280    3.014742   -0.000482
H      -1.182334    3.014731   -0.000516
H      -3.626904    2.675517   -0.000452
H      -4.594094    0.396466   -0.000075
H      -3.105905   -1.600938    0.000263
29
8---TS1
 C           -5.392516   -0.492850    0.045279
 H           -5.097199   -1.421391    0.510885
 H           -5.278290   -0.395320   -1.024532
 H           -5.335567    0.398668    0.651766
 Cl          -2.908951   -0.157920   -0.079423
 O           -7.113394   -0.726059    0.166725
 H           -7.419023   -1.528127   -0.295525
 H           -7.620785    0.029577   -0.182555
 C            1.870205    1.220504    0.011254
 C            2.371173   -2.471802    0.001642
 H            1.729619   -3.345816   -0.010674
 C            2.633564   -0.025520    0.016158
 C            0.483177    1.088109   -0.010056
 C            1.865344   -1.186771    0.000240
 C            2.367491    2.526295    0.025763
 H            3.439591    2.693877    0.043162
 C            4.021798   -0.181036    0.034569
 H            4.664994    0.692952    0.046931
 C           -0.433661    2.115418   -0.018814
 H           -1.501244    1.920028   -0.036768
 C            4.572446   -1.456758    0.036532
 H            5.650717   -1.572156    0.051021
 C            3.759166   -2.592356    0.020329
 H            4.205111   -3.581046    0.022265
 C            1.488016    3.602021    0.018436
 H            1.882722    4.612209    0.030340
 C            0.106733    3.401608   -0.003887
 H           -0.564977    4.253039   -0.009574
 Br          -0.019256   -0.786987   -0.024144
38
8---TS2
 C             3.345822    0.006091   -0.478593
 O             2.508019    0.132440    0.602400
 C             4.805985    0.192285   -0.078753
 C             2.919002    0.926479   -1.613018
 H             3.507573    0.763763   -2.520951
 H             1.857099    0.766276   -1.835116
 H             3.046317    1.966599   -1.301872
 H             5.080448   -0.541350    0.686181
 H             5.488175    0.100347   -0.930329
 H             4.920200    1.187870    0.354459
 N             3.228881   -1.459523   -0.981568
 H             3.028518   -2.059737    0.026350
 H             4.056529   -1.761228   -1.497644
 H             2.418476   -1.566455   -1.595593
 O             2.525458   -2.129883    1.264939
 H             3.082137   -2.510443    1.958905
 H             2.569192   -0.947586    1.208836
 C            -2.599806    0.039149   -0.140132
 C             0.369307    2.226704    0.489546
 H             1.412243    2.033616    0.715857
 C            -1.871725    1.299112    0.004538
 C            -1.826307   -1.108914    0.013353
 C            -0.507958    1.188129    0.266079
 C            -3.961844   -0.140579   -0.393184
 H            -4.609603    0.721392   -0.517678
 C            -2.382724    2.598047   -0.064249
 H            -3.437773    2.752718   -0.266146
 C            -2.302570   -2.402763   -0.064261
 H            -1.658860   -3.265220    0.070647
 C            -1.540187    3.685361    0.134917
 H            -1.947119    4.689320    0.081376
 C            -0.183955    3.505508    0.414137
 H             0.454536    4.365854    0.583801
 C            -4.482054   -1.426480   -0.480292
 H            -5.540409   -1.561058   -0.675221
 C            -3.665421   -2.547514   -0.316878
 H            -4.089471   -3.543439   -0.384014
 Br            0.022812   -0.675392    0.331747
21
9
C     0.733817    1.182257   -0.000302
C    -0.733427    1.182404   -0.000324
C    -1.403519   -0.039796    0.000073
I    -0.000269   -1.673042   -0.000123
C     1.403787   -0.040075    0.000081
C     2.771066   -0.219125    0.000336
C     3.544573    0.941760    0.000336
C     2.935449    2.195826    0.000314
C     1.552117    2.318813   -0.000355
C    -1.551561    2.319124   -0.000491
C    -2.934969    2.196328    0.000079
C    -3.544307    0.942400    0.000611
C    -2.770930   -0.218588    0.000570
H     3.234261   -1.199141    0.000599
H     4.625705    0.855011    0.000532
H     3.548393    3.090267    0.000527
H     1.097824    3.304336   -0.000405
H    -1.097137    3.304584   -0.000936
H    -3.547850    3.090822   -0.000295
H    -4.625473    0.856023    0.000526
H    -3.234053   -1.198648    0.000398
29
9---TS1
 C            -5.434723   -0.343589   -0.100227
 H            -5.323473    0.413516   -0.861542
 H            -5.441678   -0.047787    0.938289
 H            -5.154862   -1.354572   -0.354668
 Cl           -3.011196   -0.007755    0.190312
 O            -7.183545   -0.580643   -0.342401
 H            -7.700179    0.232197   -0.195533
 H            -7.556428   -1.272830    0.232977
 C             1.862489    1.335226   -0.033325
 C             2.676959   -2.331851   -0.027280
 H             2.129624   -3.268081    0.003858
 C             2.689503    0.122189   -0.053318
 C             0.475454    1.200412    0.023856
 C             2.032746   -1.107872   -0.014830
 C             2.344841    2.649164   -0.066013
 H             3.414564    2.825043   -0.111951
 C             4.087545    0.094095   -0.107058
 H             4.646466    1.023679   -0.138147
 C            -0.437813    2.231585    0.053451
 H            -1.505458    2.041507    0.102058
 C             4.765056   -1.117750   -0.120602
 H             5.848839   -1.122481   -0.162618
 C             4.069069   -2.325747   -0.081379
 H             4.607164   -3.267539   -0.092677
 C             1.467567    3.725261   -0.040043
 H             1.863015    4.734947   -0.066163
 C             0.089523    3.522826    0.019933
 H            -0.587154    4.370258    0.041479
 I            -0.088888   -0.876501    0.065086
38
9---TS2
 C            3.388476    0.031803   -0.616539
 O            2.401914   -0.096571    0.347035
 C            4.332250    1.185560   -0.278247
 C            2.794427    0.177178   -2.011400
 H            3.572554    0.302550   -2.769863
 H            2.192463   -0.700034   -2.271500
 H            2.144848    1.057685   -2.035862
 H            4.754178    1.044453    0.721627
 H            5.148894    1.280666   -1.001228
 H            3.766812    2.120545   -0.280552
 N            4.238007   -1.241196   -0.551566
 H            4.242068   -1.477124    0.696421
 H            5.153604   -1.119663   -0.985554
 H            3.766365   -2.012549   -1.027883
 O            3.713419   -1.419731    1.817340
 H            4.258322   -1.026349    2.514975
 H            2.985166   -0.676762    1.346771
 C           -2.766252    0.218590   -0.054350
 C            0.433856    2.179284    0.336235
 H            1.478811    1.920458    0.462581
 C           -1.889922    1.393052    0.058054
 C           -2.160604   -1.038534   -0.029353
 C           -0.515874    1.192647    0.179401
 C           -4.159456    0.259054   -0.171248
 H           -4.675133    1.213588   -0.194591
 C           -2.312216    2.728524    0.072842
 H           -3.369155    2.955441   -0.020911
 C           -2.862722   -2.228574   -0.111628
 H           -2.361882   -3.190988   -0.085761
 C           -1.393900    3.761170    0.211680
 H           -1.744825    4.787405    0.222205
 C           -0.032114    3.493563    0.348607
 H            0.675707    4.306213    0.472630
 C           -4.889354   -0.919243   -0.255437
 H           -5.969347   -0.873040   -0.344355
 C           -4.249572   -2.157907   -0.224774
 H           -4.827797   -3.073618   -0.286762
 I           -0.039293   -0.899568    0.126236
