73
1 Gsolv= -1950.351827 Hsolv= -1950.247122
Os   -1.919472   -0.145942    0.001723
O   -0.283787   -2.616387   -1.420906
O    1.033051   -0.959684   -2.761796
S    0.691737   -1.514241   -1.433849
N    0.208882   -0.370634   -0.386132
C    0.909123    0.916513   -0.572340
H    0.833202    1.245653   -1.626940
C    0.161993    1.957350    0.265613
H    0.172749    1.627740    1.316102
N   -1.258532    1.902361   -0.155901
C    0.763647    3.335312    0.170989
C    1.366222    3.903888    1.294023
H    1.375117    3.347495    2.232461
C    1.955451    5.162961    1.224272
H    2.421068    5.592927    2.110019
C    1.946762    5.869403    0.025216
H    2.405550    6.855400   -0.032813
C    1.349482    5.309384   -1.102015
H    1.342109    5.855809   -2.044103
C    0.764039    4.049571   -1.031013
H    0.309681    3.620691   -1.925779
C    2.371293    0.894826   -0.186641
C    3.338057    1.367408   -1.073319
H    3.029992    1.713663   -2.061875
C    4.683860    1.390036   -0.712778
H    5.427902    1.758334   -1.418024
C    5.074973    0.936946    0.543529
H    6.126555    0.948632    0.827464
C    4.113807    0.467205    1.438833
H    4.413850    0.109968    2.423673
C    2.771543    0.450400    1.076576
H    2.022840    0.073674    1.775773
C   -4.011417   -0.758198    0.185690
C   -3.174406   -1.930563    0.202724
H   -3.308784   -2.703929   -0.552849
C   -2.099667   -2.021337    1.119253
H   -1.412474   -2.863802    1.043574
C   -1.850477   -1.013222    2.112702
C   -2.672368    0.128718    2.086276
H   -2.444403    0.965586    2.747723
C   -3.750603    0.256231    1.143660
H   -4.318038    1.185045    1.119867
H   -2.013514    0.001809   -1.669203
C    2.196509   -2.215279   -0.784196
C    2.136474   -2.921187    0.415502
C    3.402806   -2.059753   -1.457108
C    3.302257   -3.444985    0.956509
H    1.182804   -3.057875    0.926071
C    4.562464   -2.593876   -0.905661
H    3.434731   -1.517204   -2.400109
C    4.533449   -3.278332    0.312079
H    3.261957   -3.994038    1.897640
H    5.512879   -2.468501   -1.425881
C    5.797903   -3.790088    0.928189
H    6.506289   -4.139900    0.166481
H    6.303047   -2.993225    1.494560
H    5.604890   -4.613757    1.626525
H   -1.347029    2.267902   -1.106779
H   -1.808787    2.527319    0.438897
C   -0.684835   -1.131888    3.037634
H   -0.914671   -1.799386    3.880619
H    0.189271   -1.553217    2.520332
H   -0.403572   -0.155051    3.452881
C   -5.132461   -0.664802   -0.818149
H   -4.800010   -1.221963   -1.710192
C   -6.367169   -1.360639   -0.251082
H   -7.188404   -1.356432   -0.980810
H   -6.156682   -2.405327    0.017004
H   -6.717441   -0.843312    0.654944
C   -5.461083    0.757993   -1.242035
H   -4.561220    1.300153   -1.565162
H   -6.172902    0.748243   -2.077905
H   -5.928772    1.326820   -0.425322
73
1' Gsolv= -1950.343851 Hsolv= -1950.241889
Os   -1.325280   -0.630486   -0.365898
O    0.952908    1.920954    2.628996
O    0.011157   -0.397852    2.837886
S    0.740981    0.588824    2.028601
N    0.016268    0.728994    0.596329
C    0.340159    1.946027   -0.150696
H    1.319736    2.340600    0.166779
C    0.523510    1.543204   -1.627266
H    0.448892    2.441969   -2.253677
N   -0.588323    0.626105   -2.001638
C    1.872115    0.925270   -1.883663
C    2.923275    1.749868   -2.290629
H    2.743030    2.818372   -2.425680
C    4.186572    1.219331   -2.530688
H    4.996538    1.872291   -2.853268
C    4.409958   -0.147248   -2.373597
H    5.395365   -0.566522   -2.574233
C    3.368319   -0.973485   -1.958276
H    3.541633   -2.041627   -1.821411
C    2.107794   -0.437802   -1.706850
H    1.288330   -1.059888   -1.347272
C   -0.642683    3.095207    0.039868
C   -0.434314    4.288936   -0.658867
H    0.414514    4.378662   -1.339900
C   -1.277812    5.381220   -0.481646
H   -1.094556    6.300569   -1.036778
C   -2.344714    5.301231    0.409403
H   -3.008234    6.153477    0.550279
C   -2.546849    4.126391    1.127931
H   -3.369595    4.056396    1.838870
C   -1.699089    3.036275    0.949099
H   -1.857245    2.122664    1.519459
C   -0.468378   -2.833356   -0.585665
C   -0.825602   -2.528439    0.743110
H   -0.090478   -2.669987    1.533531
C   -2.126219   -2.056051    1.100357
H   -2.362937   -1.838648    2.140124
C   -3.107643   -1.831509    0.087181
C   -2.749350   -2.049359   -1.273961
H   -3.443292   -1.814152   -2.076816
C   -1.409451   -2.431648   -1.585355
H   -1.114978   -2.495126   -2.634833
H   -0.307917    0.077684   -2.818818
H   -2.311679    0.698852   -0.248735
H   -1.372070    1.198145   -2.317527
C    2.383264   -0.071538    1.786507
C    3.425718    0.787284    1.436798
C    2.609721   -1.441445    1.896631
C    4.684059    0.262310    1.169873
H    3.263668    1.863240    1.390405
C    3.874549   -1.951922    1.629116
H    1.809307   -2.105354    2.218052
C    4.924990   -1.112885    1.246383
H    5.498416    0.932976    0.893154
H    4.052396   -3.024213    1.721398
C    6.264494   -1.679492    0.894838
H    6.517589   -2.542030    1.524612
H    6.275365   -2.030688   -0.148269
H    7.060752   -0.931567    0.994805
C   -4.487992   -1.384334    0.501849
H   -4.357621   -0.742871    1.389368
C    0.840128   -3.461895   -0.936202
H    0.763304   -4.558771   -0.893830
H    1.154748   -3.201905   -1.955737
H    1.635134   -3.164233   -0.237290
C   -5.289197   -2.618712    0.912376
H   -6.291529   -2.332826    1.259194
H   -5.410568   -3.300347    0.056910
H   -4.795405   -3.175391    1.720364
C   -5.242811   -0.594817   -0.555480
H   -5.497632   -1.221993   -1.421993
H   -6.187234   -0.221143   -0.138195
H   -4.667399    0.268899   -0.915135
73
1-triplet Gsolv= -1950.290719 Hsolv= -1950.186311
Os   -1.921478    0.235831   -0.258780
O    -0.524741   -2.113878   -2.215938
O     1.323803   -0.635942   -3.056685
S     0.618030   -1.239717   -1.907568
N     0.130228   -0.115386   -0.850414
C     1.054296    1.025966   -0.706245
H     1.256489    1.467179   -1.699658
C     0.336506    2.100134    0.121557
H     0.188936    1.708040    1.139913
N    -1.019052    2.247874   -0.444621
C     1.126981    3.380567    0.195572
C     1.759901    3.733864    1.388364
H     1.650312    3.088788    2.261662
C     2.527865    4.891626    1.469648
H     3.015501    5.153314    2.407770
C     2.668172    5.713292    0.354877
H     3.266016    6.621576    0.415740
C     2.040447    5.368835   -0.840105
H     2.146984    6.006756   -1.716464
C     1.278386    4.207671   -0.920845
H     0.797270    3.947560   -1.865126
C     2.378105    0.685689   -0.061586
C     3.574978    1.071895   -0.662382
H     3.546094    1.594901   -1.620378
C     4.796674    0.791916   -0.053123
H     5.725107    1.096447   -0.534687
C     4.828992    0.119487    1.164948
H     5.782479   -0.104617    1.641678
C     3.634985   -0.269222    1.773157
H     3.653814   -0.802592    2.723464
C     2.418578    0.014387    1.163199
H     1.482990   -0.306988    1.626110
C    -3.731866   -0.672795    0.410739
C    -2.775643   -1.751648    0.293469
H    -2.994789   -2.531495   -0.438649
C    -1.940912   -2.099673    1.421481
H    -1.464392   -3.079268    1.470202
C    -1.624796   -1.120214    2.359873
C    -2.283074    0.127817    2.270494
H    -2.016647    0.925909    2.963856
C    -3.366534    0.346519    1.347398
H    -3.993368    1.227924    1.486140
H    -2.323859    0.248798   -1.860975
C     1.810853   -2.278741   -1.085099
C     1.394845   -3.020770    0.017960
C     3.130417   -2.330039   -1.519069
C     2.314592   -3.804935    0.698923
H     0.357927   -2.968706    0.351606
C     4.042020   -3.121589   -0.828013
H     3.443717   -1.750404   -2.385510
C     3.653463   -3.858982    0.293294
H     1.994303   -4.383673    1.566112
H     5.079718   -3.162319   -1.160978
C     4.656682   -4.654632    1.068134
H     5.452543   -5.043171    0.420316
H     5.140266   -4.028158    1.832874
H     4.189462   -5.499395    1.589339
H    -0.959657    2.577677   -1.411076
H    -1.529958    2.964535    0.074005
C    -0.622998   -1.365521    3.444806
H    -1.114336   -1.646815    4.388144
H     0.071828   -2.173987    3.179132
H    -0.035135   -0.460297    3.652306
C    -5.010596   -0.666371   -0.388428
H    -4.795383   -1.197728   -1.331469
C    -6.083446   -1.445038    0.368309
H    -7.018514   -1.490160   -0.207315
H    -5.762681   -2.475077    0.577270
H    -6.303915   -0.958740    1.330896
C    -5.498704    0.734680   -0.726390
H    -4.698107    1.337780   -1.180014
H    -6.339434    0.691111   -1.431532
H    -5.853443    1.263726    0.170357
88
2R Gsolv= -2482.174977 Hsolv= -2482.047469
Os    1.660471   -0.562868   -0.666085
O    0.374596   -2.291948    1.802397
O   -0.913157   -0.274349    2.538088
S   -0.674441   -1.303278    1.502097
N   -0.388393   -0.660772    0.037324
C   -1.162092    0.573006   -0.209795
H   -1.006993    1.295290    0.614933
C   -0.588691    1.227379   -1.471196
H   -0.708371    0.530932   -2.314899
N    0.872466    1.360992   -1.259380
C   -1.290226    2.523791   -1.785455
C   -2.148429    2.610748   -2.882079
H   -2.253302    1.753466   -3.548753
C   -2.879794    3.771827   -3.118982
H   -3.547297    3.824290   -3.978054
C   -2.763022    4.859650   -2.257874
H   -3.339962    5.765350   -2.439541
C   -1.904132    4.784000   -1.163564
H   -1.804229    5.627310   -0.480331
C   -1.172510    3.624429   -0.933072
H   -0.509207    3.574986   -0.070872
C   -2.648768    0.347873   -0.385531
C   -3.570899    1.103485    0.338319
H   -3.210407    1.825421    1.073279
C   -4.939913    0.931668    0.142120
H   -5.647746    1.526119    0.718751
C   -5.400983   -0.001157   -0.781716
H   -6.470627   -0.140811   -0.933729
C   -4.485474   -0.757640   -1.513097
H   -4.838766   -1.490755   -2.237961
C   -3.120427   -0.580021   -1.318415
H   -2.407780   -1.178284   -1.889126
C    3.675511   -1.479719   -0.599185
C    2.701699   -2.499037   -0.372802
H    2.720100   -3.090596    0.538149
C    1.623537   -2.662837   -1.285265
H    0.829916   -3.367626   -1.033606
C    1.511620   -1.910693   -2.490176
C    2.469312   -0.876965   -2.670755
H    2.338658   -0.182403   -3.502803
C    3.562732   -0.672741   -1.766971
H    4.268537    0.139371   -1.936477
H    1.920469    0.260572    0.786831
C   -2.183805   -2.240999    1.364865
C   -2.207373   -3.339126    0.507316
C   -3.313189   -1.880470    2.090036
C   -3.381980   -4.062828    0.361113
H   -1.315110   -3.618762   -0.053569
C   -4.483499   -2.616018    1.934762
H   -3.278488   -1.024938    2.762288
C   -4.539995   -3.705325    1.061735
H   -3.408402   -4.919662   -0.312774
H   -5.375305   -2.333416    2.495394
C   -5.822501   -4.447017    0.849099
H   -6.435526   -4.465546    1.758979
H   -6.424049   -3.962402    0.065204
H   -5.644962   -5.481167    0.528689
H    1.058332    2.083263   -0.554430
H    1.307607    1.694912   -2.123164
C    2.076051    2.298258    1.945367
O    1.385844    3.058079    1.279917
C    3.493745    1.982379    1.464464
O    3.723083    2.446316    0.244101
O    4.310150    1.438373    2.174923
C    1.698352    1.763185    3.274617
H    1.930344    0.694063    3.354414
H    2.300322    2.277678    4.038854
H    0.635240    1.942012    3.463085
H   -2.581322    4.522213    2.784588
C   -1.689412    3.904112    2.594530
O   -0.660538    4.655839    2.241837
O   -1.664841    2.695275    2.701552
H    0.110525    4.061932    2.037987
H    4.655855    2.264119    0.011557
C    0.360695   -2.110966   -3.420102
H   -0.543525   -2.402669   -2.866025
H    0.139699   -1.197184   -3.987882
H    0.568139   -2.909134   -4.147646
C    4.820862   -1.256514    0.355212
H    5.035200   -0.174818    0.356091
C    4.524625   -1.690939    1.783827
H    5.307982   -1.321776    2.458835
H    3.557421   -1.308514    2.141262
H    4.508149   -2.786982    1.872133
C    6.049717   -1.989555   -0.179894
H    6.328128   -1.640263   -1.183537
H    6.910905   -1.837188    0.484962
H    5.857419   -3.071480   -0.239062
88
2S Gsolv= -2482.173680 Hsolv= -2482.044333
Os   -1.004954   -1.219204    0.815267
O    0.659715   -2.117703   -1.955899
O    1.072509    0.226100   -2.748037
S    1.214469   -0.787424   -1.663648
N    0.623151   -0.258634   -0.264437
C    0.783712    1.192713   -0.046987
H    0.394234    1.755502   -0.911381
C   -0.070958    1.586555    1.161422
H    0.400104    1.182686    2.069384
N   -1.378072    0.895628    1.047855
C   -0.201362    3.082288    1.285813
C    0.390114    3.750914    2.357221
H    0.929122    3.176612    3.112841
C    0.303386    5.136807    2.462358
H    0.770615    5.646349    3.303906
C   -0.376759    5.867397    1.492666
H   -0.443460    6.951567    1.571251
C   -0.967967    5.207119    0.417047
H   -1.487884    5.775612   -0.354207
C   -0.880286    3.823235    0.312979
H   -1.338632    3.321092   -0.542982
C    2.213421    1.630575    0.184119
C    2.747811    2.696894   -0.537308
H    2.129874    3.195901   -1.286624
C    4.057237    3.118511   -0.314474
H    4.464169    3.950361   -0.888064
C    4.844688    2.471257    0.633120
H    5.870951    2.793719    0.804504
C    4.315834    1.405863    1.362243
H    4.929634    0.892619    2.102079
C    3.007284    0.992353    1.140948
H    2.597716    0.146739    1.697748
C   -2.461173   -2.440439    1.899572
C   -1.775393   -3.274199    0.953980
C   -0.358085   -3.327900    1.000712
H    0.192214   -3.904796    0.260592
C    0.368488   -2.549988    1.964299
C   -0.278854   -1.748568    2.925884
C   -1.706219   -1.658095    2.817329
H   -2.231672   -0.944576    3.454837
H   -3.545197   -2.349416    1.860926
H    1.458510   -2.537023    1.915471
H   -1.888853   -0.962650   -0.581765
C    2.970596   -1.023711   -1.479260
C    3.406092   -2.027049   -0.615287
C    3.881302   -0.212680   -2.146618
C    4.766674   -2.199796   -0.406242
H    2.684765   -2.669807   -0.109043
C    5.242237   -0.399930   -1.928520
H    3.529265    0.561715   -2.825299
C    5.703889   -1.382272   -1.049075
H    5.114357   -2.982139    0.268873
H    5.961715    0.235771   -2.445716
C    7.167208   -1.534737   -0.774631
H    7.772892   -1.260665   -1.647507
H    7.476905   -0.878332    0.052441
H    7.420273   -2.562190   -0.484810
H   -1.912248    1.278483    0.259725
H   -1.928974    1.101700    1.885215
C   -3.524041    0.334550   -1.789420
O   -3.619466    1.281575   -1.028053
C   -2.252273    0.176062   -2.633399
C   -4.574068   -0.690778   -1.997962
H   -4.160959   -1.696585   -1.843618
H   -5.415228   -0.516169   -1.321549
H   -4.916641   -0.651659   -3.041947
O   -2.059548   -0.782152   -3.353273
O   -1.438026    1.203503   -2.487752
H   -0.550879    0.964074   -2.872320
C    0.467696   -0.933666    3.930307
H   -0.030824    0.029180    4.111814
H    0.524324   -1.456162    4.896433
H    1.496760   -0.734675    3.602706
C   -2.587058   -4.083407   -0.027227
H   -3.558769   -3.570989   -0.129873
C   -1.973179   -4.207382   -1.412978
H   -2.646595   -4.781091   -2.064271
H   -1.805033   -3.227280   -1.878537
H   -1.012639   -4.742328   -1.390301
C   -2.837427   -5.461823    0.581153
H   -3.308165   -5.388057    1.571408
H   -3.495636   -6.058817   -0.064513
H   -1.890275   -6.009921    0.697443
H   -4.146446    5.608775   -1.371519
C   -3.861561    4.544485   -1.400130
O   -4.485684    3.875024   -0.441813
O   -3.084126    4.067199   -2.198248
H   -4.243007    2.920848   -0.506906
88
3R Gsolv= -2482.193104 Hsolv= -2482.066206
Os    1.218738   -0.822421   -0.953890
O    0.289852   -2.075531    1.977880
O   -1.045731   -0.058464    2.664644
S   -0.763440   -1.102930    1.669304
N   -0.364576   -0.377958    0.236241
C   -1.105678    0.890941   -0.033071
H   -0.808892    1.637282    0.720334
C   -0.666103    1.383426   -1.414920
H   -1.087515    0.707334   -2.173605
N    0.801254    1.199931   -1.486798
C   -1.132992    2.790036   -1.688323
C   -2.130886    3.019730   -2.636501
H   -2.534652    2.180001   -3.204174
C   -2.618106    4.305958   -2.854114
H   -3.396546    4.470139   -3.597897
C   -2.114151    5.377003   -2.121413
H   -2.497999    6.382529   -2.288007
C   -1.117178    5.155720   -1.173683
H   -0.714600    5.982993   -0.588822
C   -0.629784    3.871383   -0.960724
H    0.147004    3.718797   -0.213969
C   -2.611683    0.763045   -0.027757
C   -3.377329    1.603034    0.780024
H   -2.873393    2.312052    1.440032
C   -4.768741    1.536884    0.745420
H   -5.357421    2.197343    1.380806
C   -5.404375    0.629514   -0.096855
H   -6.492008    0.575373   -0.121728
C   -4.644351   -0.210413   -0.910564
H   -5.136200   -0.925039   -1.570348
C   -3.256769   -0.138696   -0.879290
H   -2.663334   -0.804096   -1.509882
C    3.127359   -1.880643   -0.464399
C    2.073895   -2.838959   -0.415976
H    1.885237   -3.397617    0.496414
C    1.176681   -2.956082   -1.493601
H    0.311782   -3.612461   -1.412957
C    1.325070   -2.157770   -2.675784
C    2.434206   -1.272273   -2.754005
H    2.504662   -0.592128   -3.601550
C    3.301042   -1.108515   -1.655254
H    4.065507   -0.333158   -1.675431
H    2.282278    0.551612    1.122478
C   -2.256970   -2.036526    1.441409
C   -2.251345   -3.089641    0.529669
C   -3.401337   -1.715391    2.162382
C   -3.419973   -3.805572    0.317081
H   -1.342709   -3.340775   -0.016549
C   -4.562927   -2.446179    1.940548
H   -3.387898   -0.894578    2.876785
C   -4.594538   -3.488072    1.009723
H   -3.427242   -4.626981   -0.399628
H   -5.467781   -2.197648    2.495838
C   -5.866735   -4.224461    0.730371
H   -6.523004   -4.246012    1.609153
H   -6.426744   -3.734122   -0.080011
H   -5.675657   -5.256896    0.412379
H    1.265388    1.805106   -0.782091
H    1.154461    1.468589   -2.408134
C    2.566698    1.534937    1.559679
O    1.963918    2.520334    0.758641
H   -0.854200    5.237605    2.782196
C   -0.267040    4.361372    2.406685
O    0.894126    4.632757    1.989432
O   -0.821616    3.244702    2.447782
H    1.621975    3.280802    1.313535
C    4.074995    1.567454    1.413238
C    0.299898   -2.211509   -3.756808
H   -0.690583   -2.440797   -3.343185
H    0.244784   -1.257741   -4.295931
H    0.552305   -2.997952   -4.482107
C    4.139748   -1.742385    0.640452
H    4.568693   -0.731780    0.560087
C    3.605793   -1.940892    2.049306
H    4.399192   -1.716342    2.774670
H    2.749987   -1.290015    2.268817
H    3.289528   -2.980018    2.220320
C    5.257879   -2.744637    0.344664
H    5.696671   -2.585622   -0.649596
H    6.057497   -2.647587    1.090948
H    4.875375   -3.775006    0.388941
C    2.138730    1.591245    3.007680
H    1.048297    1.499654    3.074628
H    2.597719    0.779885    3.584240
H    2.436814    2.546919    3.461550
O    4.451071    1.899603    0.173854
O    4.864907    1.255449    2.282478
H    5.427216    1.858269    0.132680
88
3S Gsolv= -2482.195125 Hsolv= -2482.067024
Os    1.349716   -0.997961   -0.892079
O    0.285665   -2.092491    2.015672
O   -1.113133   -0.085697    2.588146
S   -0.747158   -1.128206    1.621250
N   -0.229679   -0.409267    0.217951
C   -0.926338    0.870683   -0.133024
H   -0.611530    1.654239    0.572640
C   -0.446374    1.278743   -1.540254
H   -0.926916    0.609783   -2.269759
N    0.997477    0.975790   -1.601438
C   -0.775827    2.718068   -1.880394
C   -2.088994    3.060423   -2.224974
H   -2.849755    2.282979   -2.298577
C   -2.438081    4.381562   -2.479620
H   -3.467268    4.624750   -2.740189
C   -1.477030    5.387113   -2.409497
H   -1.750256    6.422583   -2.607429
C   -0.163625    5.054527   -2.099155
H    0.601450    5.828351   -2.045819
C    0.184138    3.731847   -1.836075
H    1.219003    3.512476   -1.578474
C   -2.433069    0.778365   -0.114852
C   -3.171110    1.627679    0.708168
H   -2.643156    2.321711    1.364605
C   -4.563534    1.600673    0.681062
H   -5.130666    2.272724    1.323660
C   -5.227983    0.718263   -0.165957
H   -6.316802    0.696654   -0.187470
C   -4.496108   -0.140229   -0.986121
H   -5.010857   -0.838509   -1.645813
C   -3.106946   -0.107020   -0.961110
H   -2.536890   -0.782873   -1.602238
C    3.355607   -1.800661   -0.406887
C    2.392570   -2.794055   -0.041042
H    2.329339   -3.135817    0.987556
C    1.416876   -3.217209   -0.956200
H    0.630272   -3.892945   -0.624705
C    1.362124   -2.666596   -2.279560
C    2.393108   -1.765019   -2.676241
H    2.324216   -1.285759   -3.651452
C    3.366978   -1.330831   -1.752101
H    4.056806   -0.535234   -2.029022
H    2.592263    0.706445    1.153419
C   -2.220792   -2.064111    1.283184
C   -2.197184   -3.053144    0.302135
C   -3.372910   -1.813833    2.020215
C   -3.351180   -3.776831    0.042532
H   -1.292867   -3.240291   -0.274759
C   -4.520280   -2.550967    1.749814
H   -3.377050   -1.041102    2.786432
C   -4.531195   -3.532227    0.755552
H   -3.342379   -4.546313   -0.729847
H   -5.429449   -2.356245    2.319117
C   -5.784478   -4.282602    0.431657
H   -6.469298   -4.314106    1.287847
H   -6.321957   -3.799694   -0.397971
H   -5.569508   -5.312232    0.119232
H    1.486762    1.597101   -0.932726
H    1.370309    1.159029   -2.535886
C    2.418635    1.693182    1.618451
O    1.829945    2.486302    0.627620
C    1.527381    1.429455    2.815425
H   -0.433943    6.187970    1.472378
C   -0.105243    5.126281    1.324259
O    1.147262    4.954193    1.333975
O   -0.998981    4.271091    1.173517
H    1.579349    3.396452    0.970382
C    3.722440    2.291802    2.124079
H    3.521631    3.276397    2.572637
H    4.194393    1.652470    2.880633
H    4.416827    2.428306    1.286346
O    1.729031    0.522505    3.600958
O    0.549789    2.320082    2.954592
H    0.022326    2.077533    3.741879
C    0.240484   -3.004602   -3.200837
H    0.042194   -2.180235   -3.896869
H    0.491475   -3.896639   -3.791996
H   -0.678052   -3.219631   -2.639784
C    4.403821   -1.303309    0.554700
H    4.511190   -0.218962    0.381355
C    4.072084   -1.548056    2.018574
H    4.813173   -1.046229    2.654621
H    3.078086   -1.177333    2.303323
H    4.115239   -2.620530    2.258524
C    5.728853   -1.977911    0.196070
H    6.036834   -1.759713   -0.834966
H    6.523922   -1.632045    0.869893
H    5.645555   -3.069430    0.303971
72
4 Gsolv= -1949.631931 Hsolv= -1949.527367
O   -0.428907   -2.229434   -1.927451
O    1.165538   -0.543349   -2.897140
S    0.637517   -1.246782   -1.720954
N    0.065129   -0.123469   -0.639616
C    0.835268    1.149991   -0.608034
H    0.735378    1.646300   -1.587263
C    0.201754    2.042384    0.462682
H    0.466208    1.634781    1.448400
N   -1.268168    1.880424    0.364866
C    0.672122    3.470071    0.373178
C    1.471616    3.997180    1.387784
H    1.730050    3.372048    2.243697
C    1.941614    5.305205    1.311040
H    2.565092    5.704061    2.109832
C    1.613136    6.099432    0.216689
H    1.978072    7.123592    0.155039
C    0.817581    5.579587   -0.802092
H    0.560674    6.195046   -1.662974
C    0.353772    4.270751   -0.727420
H   -0.259496    3.873275   -1.537754
C    2.304022    0.990577   -0.286866
C    3.268102    1.529337   -1.136459
H    2.951618    2.027081   -2.054763
C    4.621780    1.432764   -0.820797
H    5.366280    1.857186   -1.492857
C    5.019630    0.792889    0.349126
H    6.077461    0.712457    0.595687
C    4.059881    0.253597    1.205574
H    4.366329   -0.252629    2.120715
C    2.710034    0.357222    0.891710
H    1.961001   -0.079371    1.556483
C   -3.736798   -0.761076   -0.161227
C   -2.919108   -1.936528   -0.273325
H   -2.839782   -2.429675   -1.240081
C   -2.114650   -2.370930    0.793191
H   -1.425234   -3.200229    0.646535
C   -2.064846   -1.614527    2.005042
C   -2.952175   -0.506176    2.155369
H   -2.882827    0.106477    3.051918
C   -3.786682   -0.097105    1.094317
H   -4.343188    0.832355    1.194417
C    1.986351   -2.110575   -0.957821
C    1.735533   -2.857058    0.191718
C    3.262367   -2.037309   -1.504309
C    2.787765   -3.509452    0.816329
H    0.728418   -2.919386    0.602416
C    4.304067   -2.703646   -0.869518
H    3.440974   -1.455831   -2.406825
C    4.087743   -3.434704    0.301853
H    2.601839   -4.089111    1.720795
H    5.309976   -2.648019   -1.286430
C    5.227703   -4.092465    1.013189
H    6.026026   -4.380877    0.318389
H    5.671275   -3.405002    1.748994
H    4.902137   -4.985544    1.560881
H   -1.737617    2.396175    1.113641
C   -1.089525   -1.952785    3.080169
H   -1.534500   -2.677618    3.776414
H   -0.177499   -2.400428    2.665076
H   -0.811894   -1.059601    3.653214
C   -4.531790   -0.313337   -1.357489
H   -3.964398   -0.634180   -2.246235
C   -5.869394   -1.051180   -1.345059
H   -6.457583   -0.791774   -2.235253
H   -5.732552   -2.141108   -1.332585
H   -6.455358   -0.771239   -0.457124
C   -4.737599    1.190112   -1.435996
H   -3.784360    1.734259   -1.381625
H   -5.219645    1.449373   -2.387366
H   -5.390753    1.556267   -0.631407
H   -1.614839    2.272930   -0.517884
Os   -1.675723   -0.223861    0.369156
76
5 Gsolv= -2138.835240 Hsolv= -2138.724613
O    0.281652   -2.482233    1.395568
O   -0.999707   -0.733685    2.652733
S   -0.728346   -1.414299    1.371906
N   -0.309615   -0.341649    0.214109
C   -0.984118    0.969566    0.351593
H   -0.829132    1.371147    1.369298
C   -0.297042    1.934741   -0.618189
H   -0.463003    1.578076   -1.646206
N    1.163610    1.820829   -0.378000
C   -0.810558    3.344318   -0.482774
C   -1.609733    3.891560   -1.487219
H   -1.829934    3.299702   -2.376897
C   -2.128005    5.177052   -1.358857
H   -2.749931    5.591599   -2.151011
C   -1.848381    5.929862   -0.222206
H   -2.250248    6.936931   -0.120483
C   -1.052114    5.390518    0.785625
H   -0.831150    5.973973    1.678291
C   -0.538918    4.103810    0.659193
H    0.076804    3.690987    1.460705
C   -2.469534    0.929691    0.076988
C   -3.362534    1.483842    0.992964
H   -2.976813    1.912401    1.919979
C   -4.732054    1.484455    0.737239
H   -5.418954    1.916989    1.463553
C   -5.219685    0.927585   -0.441208
H   -6.290244    0.921870   -0.642034
C   -4.332244    0.375752   -1.365305
H   -4.709067   -0.064151   -2.288299
C   -2.965781    0.379843   -1.108250
H   -2.274282   -0.061888   -1.828378
C    3.795631   -0.977888   -0.481562
C    2.908416   -2.109556   -0.410736
H    2.985770   -2.788866    0.437005
C    1.841457   -2.253189   -1.315482
H    1.109449   -3.043912   -1.156809
C    1.595279   -1.267676   -2.329979
C    2.517966   -0.182318   -2.430851
H    2.308030    0.620003   -3.138490
C    3.626587   -0.051784   -1.539823
H    4.237660    0.846504   -1.587650
C   -2.250484   -2.176578    0.859232
C   -2.246491   -2.957238   -0.295285
C   -3.417660   -1.983313    1.588587
C   -3.434716   -3.522996   -0.733657
H   -1.321367   -3.117410   -0.850433
C   -4.599932   -2.560998    1.138303
H   -3.402640   -1.381000    2.494966
C   -4.629974   -3.323295   -0.032053
H   -3.441831   -4.131865   -1.638028
H   -5.520981   -2.409350    1.701948
C   -5.918480   -3.886616   -0.543700
H   -6.621306   -4.094379    0.272706
H   -6.410997   -3.172800   -1.220944
H   -5.759353   -4.812637   -1.110127
H    1.670359    2.391817   -1.059370
C    0.393325   -1.352150   -3.208199
H    0.595086   -1.997919   -4.074422
H   -0.460191   -1.779596   -2.665248
H    0.109257   -0.361736   -3.586442
C    4.825289   -0.803822    0.605376
H    4.369154   -1.207507    1.525797
C    6.055302   -1.639882    0.261751
H    6.801786   -1.574510    1.064481
H    5.800726   -2.699077    0.119468
H    6.521262   -1.274847   -0.665590
C    5.204762    0.645881    0.864442
H    4.321512    1.281717    1.024482
H    5.833808    0.710172    1.761698
H    5.783513    1.069583    0.031018
H    1.887759    0.159830    1.425425
C    1.990157    0.668447    2.488934
O    1.762084    1.884916    2.463047
O    2.299299   -0.137900    3.360579
H    1.394563    2.185785    0.564434
Os    1.726967   -0.236653   -0.425216
76
5' Gsolv= -2138.858290 Hsolv= -2138.748570
O    0.171586   -2.579481    1.380308
O   -1.042144   -0.806295    2.681620
S   -0.779153   -1.456168    1.380449
N   -0.317870   -0.389540    0.241604
C   -0.978563    0.927553    0.368193
H   -0.854819    1.322320    1.393392
C   -0.240243    1.889982   -0.567534
H   -0.355237    1.526552   -1.600972
N    1.199125    1.779049   -0.244179
C   -0.763029    3.299980   -0.471928
C   -1.515122    3.835602   -1.518439
H   -1.689450    3.235636   -2.412943
C   -2.044747    5.119672   -1.427220
H   -2.629109    5.524127   -2.252585
C   -1.823939    5.884187   -0.285362
H   -2.234756    6.890163   -0.212254
C   -1.074226    5.357480    0.763923
H   -0.898462    5.950093    1.660704
C   -0.549375    4.072300    0.673716
H    0.030169    3.669532    1.506394
C   -2.454887    0.923255    0.041137
C   -3.363993    1.511540    0.919695
H   -3.000145    1.932923    1.858859
C   -4.721973    1.558361    0.611803
H   -5.420590    2.018301    1.309656
C   -5.183494    1.012786   -0.582405
H   -6.245122    1.043139   -0.824466
C   -4.280390    0.425161   -1.468439
H   -4.636152   -0.006092   -2.403868
C   -2.925248    0.384831   -1.159516
H   -2.222277   -0.081760   -1.851714
C    3.857816   -0.954031   -0.475896
C    3.001001   -2.109039   -0.376906
H    3.139680   -2.805089    0.450194
C    1.895013   -2.262947   -1.234568
H    1.197410   -3.081712   -1.064871
C    1.585443   -1.280706   -2.237117
C    2.447174   -0.160287   -2.346524
H    2.187123    0.642121   -3.037301
C    3.590351   -0.008174   -1.492978
H    4.170055    0.910902   -1.550391
C   -2.333134   -2.151048    0.851668
C   -2.351910   -2.955404   -0.285946
C   -3.501739   -1.888791    1.556906
C   -3.559798   -3.471304   -0.733818
H   -1.426997   -3.176917   -0.819418
C   -4.704377   -2.416070    1.099000
H   -3.471322   -1.270656    2.452190
C   -4.754640   -3.198742   -0.057207
H   -3.582037   -4.098194   -1.625652
H   -5.625554   -2.207729    1.644413
C   -6.062691   -3.704922   -0.579247
H   -6.774751   -3.898054    0.232952
H   -6.527055   -2.962102   -1.245314
H   -5.938383   -4.627731   -1.159411
H    1.741666    2.348041   -0.898599
C    0.365327   -1.415200   -3.084421
H    0.563386   -2.077201   -3.939249
H   -0.465874   -1.851868   -2.514629
H    0.046367   -0.442860   -3.481219
C    4.968037   -0.778318    0.527418
H    4.620239   -1.250089    1.461121
C    6.202286   -1.530477    0.037125
H    7.014086   -1.465463    0.774103
H    5.986681   -2.593529   -0.138327
H    6.566157   -1.098316   -0.907067
C    5.296266    0.676870    0.825483
H    4.396821    1.254129    1.084904
H    5.994543    0.737195    1.670409
H    5.781695    1.166902   -0.030875
H    2.022958    0.398897    3.746664
C    1.900779    0.750574    2.699249
O    2.033260   -0.182988    1.845391
O    1.677712    1.955177    2.501465
H    1.383885    2.124233    0.713036
Os    1.778917   -0.280093   -0.274558
88
TS2,3-R Gsolv= -2482.172058 Hsolv= -2482.045772
Os    1.592871   -0.521381   -0.669955
O    0.302767   -2.186783    1.859930
O   -1.160753   -0.277783    2.568318
S   -0.784293   -1.252249    1.522128
N   -0.429246   -0.534752    0.111193
C   -1.193830    0.708353   -0.122871
H   -1.021349    1.421600    0.703071
C   -0.637958    1.352772   -1.394956
H   -0.836450    0.682898   -2.244966
N    0.836991    1.407407   -1.254643
C   -1.274929    2.694856   -1.650995
C   -2.152191    2.865083   -2.722244
H   -2.327706    2.034403   -3.407576
C   -2.810962    4.077357   -2.912138
H   -3.493582    4.195613   -3.752558
C   -2.602609    5.132556   -2.028255
H   -3.122618    6.078390   -2.173621
C   -1.725189    4.972471   -0.957552
H   -1.552732    5.788449   -0.255572
C   -1.065892    3.762607   -0.773869
H   -0.381914    3.650601    0.065842
C   -2.686046    0.502545   -0.274784
C   -3.581782    1.224555    0.513452
H   -3.194779    1.911553    1.268454
C   -4.956728    1.063424    0.353186
H   -5.644439    1.630650    0.979382
C   -5.449311    0.177159   -0.599798
H   -6.523682    0.046685   -0.723709
C   -4.560413   -0.543055   -1.397643
H   -4.939102   -1.239012   -2.145926
C   -3.189412   -0.378115   -1.237060
H   -2.497245   -0.950071   -1.857908
C    3.570563   -1.569501   -0.633242
C    2.538514   -2.523229   -0.404160
H    2.537542   -3.131155    0.495863
C    1.443617   -2.613597   -1.303850
H    0.618936   -3.280694   -1.055463
C    1.347395   -1.816719   -2.478600
C    2.373729   -0.843206   -2.664725
H    2.268812   -0.122825   -3.477789
C    3.490661   -0.731890   -1.782023
H    4.241374    0.040384   -1.943309
H    1.943108    0.383293    0.787240
C   -2.238204   -2.257333    1.265878
C   -2.197166   -3.287861    0.329574
C   -3.396938   -2.009675    1.994265
C   -3.331755   -4.055229    0.107969
H   -1.287119   -3.485763   -0.235827
C   -4.526815   -2.786758    1.762237
H   -3.417460   -1.207262    2.729027
C   -4.516317   -3.810247    0.811738
H   -3.303803   -4.859678   -0.627543
H   -5.438973   -2.590472    2.326881
C   -5.754805   -4.600733    0.526344
H   -6.373851   -4.720210    1.424863
H   -6.374892   -4.091605   -0.227166
H   -5.517886   -5.597103    0.132047
H    1.093363    2.115436   -0.549666
H    1.244275    1.722357   -2.138938
C    2.199749    1.798481    1.693068
O    1.527305    2.725539    1.190809
C    3.666339    1.711855    1.292677
O    3.898388    2.267646    0.107498
O    4.522817    1.240222    2.010485
C    1.843658    1.200890    3.016689
H    2.342139    0.243337    3.199166
H    2.159666    1.909795    3.798044
H    0.757971    1.072960    3.080907
H   -1.922749    4.697474    3.179081
C   -1.203878    3.941217    2.824618
O   -0.070144    4.505071    2.449997
O   -1.435403    2.749797    2.791679
H    0.544287    3.793713    2.106027
H    4.858001    2.218149   -0.073368
C    0.168229   -1.914276   -3.388202
H   -0.725002   -2.238226   -2.835639
H   -0.049067   -0.949692   -3.866832
H    0.345190   -2.648297   -4.187470
C    4.752274   -1.458452    0.293325
H    5.069604   -0.403841    0.299096
C    4.454672   -1.886421    1.723428
H    5.275380   -1.580864    2.385407
H    3.524442   -1.440432    2.104112
H    4.361225   -2.979346    1.801824
C    5.892019   -2.294284   -0.288516
H    6.173303   -1.956195   -1.295155
H    6.781045   -2.230170    0.353490
H    5.599532   -3.352937   -0.355113
88
TS2,3-S Gsolv= -2482.169444 Hsolv= -2482.043085
Os    1.749546   -0.338141   -0.733180
O    0.632964   -2.112985    1.787210
O   -0.927649   -0.275652    2.475841
S   -0.524799   -1.266488    1.454835
N   -0.268875   -0.579159    0.005260
C   -1.160077    0.571633   -0.253992
H   -1.085109    1.303069    0.571820
C   -0.647402    1.271111   -1.517193
H   -0.741621    0.576201   -2.365451
N    0.806611    1.497406   -1.334790
C   -1.427577    2.528427   -1.807076
C   -2.354259    2.555370   -2.850224
H   -2.463759    1.679785   -3.491876
C   -3.144899    3.680773   -3.067083
H   -3.863951    3.686256   -3.885203
C   -3.019831    4.793483   -2.239414
H   -3.642270    5.671573   -2.405696
C   -2.092989    4.777958   -1.199691
H   -1.983357    5.641157   -0.543033
C   -1.301904    3.654144   -0.988913
H   -0.580488    3.659669   -0.172976
C   -2.613616    0.191910   -0.445305
C   -3.619725    0.849185    0.262478
H   -3.349629    1.616538    0.989518
C   -4.959409    0.524994    0.055665
H   -5.734037    1.043430    0.619737
C   -5.306833   -0.460284   -0.863281
H   -6.353307   -0.717703   -1.022622
C   -4.307047   -1.117267   -1.580336
H   -4.570146   -1.891188   -2.301134
C   -2.971826   -0.790012   -1.373482
H   -2.192385   -1.313519   -1.929830
C    3.864032   -1.094939   -0.725554
C    2.977720   -2.169061   -0.415090
H    3.085475   -2.724077    0.512463
C    1.885008   -2.455649   -1.272006
H    1.167590   -3.217640   -0.968320
C    1.653802   -1.740759   -2.483275
C    2.516589   -0.639236   -2.742242
H    2.288553    0.016325   -3.584409
C    3.628173   -0.326248   -1.897457
H    4.261947    0.531243   -2.119068
H    1.964839    0.582935    0.728469
C   -1.907571   -2.380135    1.281575
C   -1.791182   -3.473456    0.425799
C   -3.082048   -2.156456    1.991590
C   -2.869869   -4.331803    0.267253
H   -0.866478   -3.650234   -0.123542
C   -4.154244   -3.026119    1.824326
H   -3.158150   -1.303912    2.663753
C   -4.070108   -4.115690    0.954093
H   -2.785358   -5.186652   -0.404256
H   -5.079132   -2.851781    2.375282
C   -5.250513   -5.008947    0.734085
H   -5.863377   -5.099117    1.639810
H   -5.900844   -4.604049   -0.055860
H   -4.945331   -6.014662    0.419491
H    0.958340    2.225990   -0.621934
H    1.198451    1.860884   -2.207360
C    2.099287    2.070280    1.631407
O    1.304815    2.889327    1.131784
C    1.680837    1.325336    2.905939
H   -2.451384    4.813616    2.773654
C   -1.737967    4.025650    2.482537
O   -0.539144    4.535864    2.264447
O   -2.028551    2.852134    2.381364
H    0.088035    3.808485    1.994509
C    3.573255    2.201799    1.407487
H    4.134497    1.328603    1.750134
H    3.773473    2.397984    0.347971
H    3.907217    3.076947    1.986513
O    2.245561    0.352581    3.358019
O    0.654121    1.933666    3.482597
H    0.391544    1.422806    4.275159
C    0.487949   -2.061959   -3.357483
H    0.758843   -2.815137   -4.111530
H   -0.342454   -2.474795   -2.767585
H    0.129254   -1.172838   -3.892926
C    5.063212   -0.793846    0.135058
H    5.219107    0.296507    0.111246
C    4.916660   -1.246834    1.580721
H    5.731488   -0.830671    2.188324
H    3.962427   -0.932161    2.026359
H    4.980253   -2.341720    1.661512
C    6.282497   -1.457521   -0.505623
H    6.456653   -1.093278   -1.527066
H    7.184798   -1.255035    0.087308
H    6.147183   -2.548485   -0.552040
76
TS5,1 Gsolv= -2138.831787 Hsolv= -2138.721269
O    0.280366   -2.586179    1.246017
O   -0.900798   -0.852144    2.610040
S   -0.697487   -1.487882    1.290180
N   -0.314666   -0.399980    0.137748
C   -1.009579    0.893645    0.322192
H   -0.899664    1.242661    1.365350
C   -0.298381    1.924126   -0.559608
H   -0.386019    1.606725   -1.610428
N    1.146269    1.846835   -0.230735
C   -0.870076    3.308628   -0.398214
C   -1.631446    3.871530   -1.423265
H   -1.778792    3.311522   -2.347994
C   -2.206917    5.129773   -1.270366
H   -2.798931    5.556117   -2.079019
C   -2.023098    5.840574   -0.087999
H   -2.470618    6.825985    0.033337
C   -1.264543    5.286321    0.940505
H   -1.118470    5.836149    1.869200
C   -0.694265    4.026682    0.788277
H   -0.112617    3.601759    1.608627
C   -2.485590    0.860250   -0.004836
C   -3.407762    1.408612    0.886403
H   -3.052972    1.824163    1.831625
C   -4.767502    1.421603    0.584394
H   -5.476200    1.849670    1.292270
C   -5.218143    0.879495   -0.615663
H   -6.281386    0.880855   -0.852586
C   -4.302108    0.332881   -1.514337
H   -4.649278   -0.093858   -2.455014
C   -2.944489    0.328704   -1.212597
H   -2.230803   -0.105864   -1.914800
C    3.858425   -0.858489   -0.540259
C    3.005560   -2.018660   -0.536760
H    3.120382   -2.765276    0.248167
C    1.923843   -2.116034   -1.438409
H    1.218569   -2.939911   -1.332714
C    1.662221   -1.100466   -2.419149
C    2.523349    0.023217   -2.431264
H    2.292946    0.858975   -3.092983
C    3.628864    0.137761   -1.522933
H    4.212432    1.056199   -1.518447
C   -2.258733   -2.202991    0.823939
C   -2.312425   -2.990037   -0.324341
C   -3.401504   -1.959833    1.577304
C   -3.531748   -3.513111   -0.731489
H   -1.407392   -3.189088   -0.899151
C   -4.615005   -2.493593    1.158870
H   -3.341752   -1.351709    2.478069
C   -4.701586   -3.261771   -0.005297
H   -3.582786   -4.126702   -1.631228
H   -5.516998   -2.301504    1.741062
C   -6.025505   -3.771567   -0.481480
H   -6.676092   -4.051122    0.356947
H   -6.555235   -2.994811   -1.053531
H   -5.913287   -4.641903   -1.139553
H    1.668771    2.467141   -0.854692
C    0.470049   -1.192798   -3.311710
H    0.683944   -1.821746   -4.187630
H   -0.381759   -1.644732   -2.784506
H    0.168132   -0.202542   -3.677070
C    4.931044   -0.738313    0.512972
H    4.552582   -1.276612    1.399044
C    6.195140   -1.438274    0.022004
H    6.977171   -1.415601    0.792908
H    6.002448   -2.488821   -0.236027
H    6.588793   -0.936193   -0.874584
C    5.227230    0.695338    0.926142
H    4.310868    1.238804    1.200275
H    5.900285    0.703702    1.793494
H    5.727698    1.255043    0.122642
H    1.920446    0.018369    1.326157
C    1.919115    0.474736    2.807449
O    1.539427    1.607931    2.774150
O    2.310476   -0.484820    3.394251
H    1.302597    2.190337    0.725095
Os    1.779463   -0.196105   -0.380958
83
2R' Gsolv= -2292.523976 Hsolv= -2292.404726
Os    1.535479   -0.381425   -0.615785
O    0.079681   -2.570162    1.326020
O   -0.967815   -0.706453    2.632927
S   -0.855542   -1.432840    1.348407
N   -0.516001   -0.449908    0.103026
C   -1.153584    0.879163    0.222702
H   -0.927727    1.327047    1.208455
C   -0.494643    1.781554   -0.824308
H   -0.660332    1.339841   -1.819241
N    0.963468    1.700413   -0.576867
C   -1.033312    3.188947   -0.811559
C   -1.816072    3.636750   -1.876973
H   -2.004888    2.967708   -2.717900
C   -2.357726    4.918844   -1.872309
H   -2.965871    5.252942   -2.711858
C   -2.119178    5.770773   -0.797883
H   -2.539654    6.775417   -0.791599
C   -1.339277    5.332682    0.269942
H   -1.149570    5.993940    1.114438
C   -0.801576    4.049502    0.266051
H   -0.197269    3.719664    1.112496
C   -2.654792    0.874947    0.047154
C   -3.467445    1.487174    1.000941
H   -3.006601    1.931206    1.885595
C   -4.850701    1.524923    0.839368
H   -5.472315    2.002587    1.595753
C   -5.435028    0.946807   -0.283556
H   -6.516577    0.969016   -0.411701
C   -4.629217    0.337364   -1.245422
H   -5.081370   -0.118025   -2.126245
C   -3.248616    0.306348   -1.082782
H   -2.622376   -0.177975   -1.834457
C    3.519310   -1.248397   -0.994664
C    2.564999   -2.314468   -0.871290
H    2.683025   -3.080370   -0.108604
C    1.384236   -2.296637   -1.655960
H    0.617520   -3.048861   -1.465248
C    1.139637   -1.304388   -2.661586
C    2.078267   -0.253207   -2.755688
H    1.862542    0.591511   -3.412167
C    3.265455   -0.223435   -1.946294
H    3.946161    0.625652   -2.011801
H    1.902447   -0.100031    0.997437
C   -2.459998   -2.135803    1.021212
C   -2.606762   -2.952103   -0.098842
C   -3.541287   -1.867046    1.851885
C   -3.855819   -3.476579   -0.399365
H   -1.750125   -3.167130   -0.738902
C   -4.786843   -2.401239    1.539426
H   -3.411396   -1.236624    2.729707
C   -4.966251   -3.198331    0.406091
H   -3.978460   -4.111094   -1.277524
H   -5.640983   -2.187314    2.183041
C   -6.325501   -3.709229    0.043357
H   -6.919492   -3.946945    0.934996
H   -6.885803   -2.949726   -0.522736
H   -6.268094   -4.606661   -0.584868
H    1.181229    2.140779    0.323904
H    1.461987    2.242440   -1.287374
C    2.065733    1.452729    2.780049
O    1.178298    2.211747    2.436300
C    3.438386    1.531236    2.096050
O    3.445207    2.404288    1.096939
O    4.396056    0.891095    2.470595
C    1.961160    0.472569    3.891565
H    2.182660   -0.541102    3.530207
H    2.711618    0.707320    4.659045
H    0.957905    0.503632    4.325189
H    4.340947    2.428403    0.704383
C    4.783950   -1.200869   -0.173121
H    4.978369   -0.138531    0.054724
C    4.698902   -1.966292    1.139034
H    5.585494   -1.756881    1.752280
H    3.811080   -1.689144    1.724286
H    4.669692   -3.052044    0.966524
C    5.938107   -1.733633   -1.020388
H    6.071119   -1.150570   -1.941769
H    6.880870   -1.701386   -0.457249
H    5.753079   -2.780136   -1.306491
C   -0.127449   -1.321552   -3.451301
H   -0.052230   -2.004844   -4.309525
H   -0.968904   -1.667945   -2.833590
H   -0.371545   -0.324288   -3.841073
83
2S' Gsolv= -2292.527432 Hsolv= -2292.407243
Os    1.569939   -0.079993   -0.738907
O    0.573497   -2.124255    1.716608
O   -1.028127   -0.510959    2.777919
S   -0.590240   -1.240324    1.552460
N   -0.325584   -0.238632    0.324264
C   -1.195197    0.953321    0.297337
H   -1.140069    1.492195    1.258167
C   -0.652845    1.901380   -0.777165
H   -0.856515    1.459832   -1.763662
N    0.824508    1.943303   -0.659238
C   -1.293253    3.263036   -0.697073
C   -2.164497    3.682618   -1.702515
H   -2.359880    3.021577   -2.548689
C   -2.784811    4.926821   -1.630139
H   -3.462387    5.241368   -2.422691
C   -2.535860    5.765883   -0.548157
H   -3.017559    6.740886   -0.489802
C   -1.668735    5.353904    0.461874
H   -1.472196    6.005828    1.311915
C   -1.053451    4.108556    0.391485
H   -0.380296    3.796440    1.193827
C   -2.651327    0.655093    0.013568
C   -3.648882    1.171313    0.839147
H   -3.365752    1.770840    1.706669
C   -4.993228    0.922575    0.568598
H   -5.762273    1.328948    1.224343
C   -5.350261    0.151748   -0.533595
H   -6.399941   -0.048252   -0.744926
C   -4.358306   -0.365434   -1.367195
H   -4.631603   -0.973388   -2.229279
C   -3.018676   -0.112656   -1.095173
H   -2.241140   -0.532564   -1.737029
C    3.446609   -0.236383   -1.854298
C    3.266965   -1.437233   -1.089479
C    2.066122   -2.173939   -1.258541
H    1.873939   -3.055343   -0.650392
C    1.054077   -1.716771   -2.169207
C    1.217576   -0.560615   -2.957105
C    2.405158    0.206892   -2.716049
H    2.506333    1.177400   -3.205468
H    4.340056    0.369574   -1.715152
H    0.104748   -2.252961   -2.212567
H    2.200927    0.366020    0.743746
C   -1.959369   -2.304199    1.141946
C   -1.789587   -3.218751    0.103602
C   -3.173484   -2.204504    1.811213
C   -2.856293   -4.018767   -0.278654
H   -0.827147   -3.307010   -0.401149
C   -4.233952   -3.014024    1.416521
H   -3.290440   -1.496875    2.629544
C   -4.097577   -3.919178    0.361664
H   -2.729823   -4.735775   -1.090284
H   -5.190237   -2.936291    1.934798
C   -5.258907   -4.744708   -0.096263
H   -5.982288   -4.909349    0.711899
H   -5.794852   -4.240788   -0.914425
H   -4.935460   -5.721639   -0.477195
H    1.099504    2.415184    0.210047
H    1.194622    2.520082   -1.419151
C    2.851498    2.129598    2.335350
O    2.444817    3.104721    1.729749
C    1.847743    1.173269    2.993847
C    4.282950    1.778278    2.514790
H    4.472041    0.762650    2.140881
H    4.918307    2.498654    1.992110
H    4.528251    1.767389    3.586114
O    2.183159    0.142617    3.541426
O    0.611062    1.621603    2.897492
H   -0.018338    0.888160    3.143449
C    0.166899   -0.073585   -3.900096
H    0.109113    1.024359   -3.899431
H    0.388397   -0.385149   -4.931343
H   -0.822606   -0.472848   -3.640323
C    4.373682   -1.884189   -0.165723
H    4.973470   -0.987170    0.062873
C    3.908172   -2.483820    1.152211
H    4.781186   -2.747587    1.764686
H    3.289669   -1.783409    1.729405
H    3.328498   -3.406240    1.002425
C    5.262082   -2.868138   -0.924345
H    5.629854   -2.438466   -1.866570
H    6.132695   -3.153481   -0.318403
H    4.703750   -3.784987   -1.166418
83
3R' Gsolv= -2292.514651 Hsolv= -2292.396068
Os    1.074341   -0.737870   -0.795789
O   -0.195402   -2.161965    1.880906
O   -1.218488   -0.054256    2.795126
S   -1.070065   -1.001821    1.680610
N   -0.511217   -0.186683    0.358558
C   -0.998887    1.211891    0.228580
H   -0.640104    1.803100    1.086557
C   -0.365598    1.789412   -1.042432
H   -0.846516    1.304308   -1.905880
N    1.048724    1.356438   -1.055595
C   -0.567211    3.279792   -1.148932
C   -1.479924    3.783810   -2.077411
H   -2.008663    3.093830   -2.737010
C   -1.722175    5.151712   -2.163789
H   -2.436619    5.530601   -2.893421
C   -1.049308    6.030970   -1.320502
H   -1.235032    7.102225   -1.386443
C   -0.136031    5.535091   -0.392466
H    0.394177    6.219731    0.268591
C    0.102819    4.167352   -0.301122
H    0.827093    3.780543    0.420032
C   -2.500470    1.345573    0.140612
C   -3.173974    2.214853    0.996868
H   -2.608560    2.756491    1.757758
C   -4.551723    2.390316    0.887282
H   -5.066680    3.072727    1.562124
C   -5.266879    1.691599   -0.080758
H   -6.344670    1.823913   -0.165998
C   -4.599926    0.819135   -0.941077
H   -5.156558    0.264900   -1.696527
C   -3.224333    0.651502   -0.833397
H   -2.704676   -0.041260   -1.499320
C    3.071181   -1.694933   -0.750706
C    2.097703   -2.615095   -0.226683
H    2.215625   -2.975265    0.794513
C    0.951052   -2.965984   -0.958934
H    0.189605   -3.594479   -0.502121
C    0.689351   -2.336449   -2.214131
C    1.685257   -1.466582   -2.764425
H    1.468205   -0.939372   -3.691791
C    2.871725   -1.177219   -2.053781
H    3.548080   -0.420885   -2.446093
H    1.980207    0.372906    1.619125
C   -2.690184   -1.643769    1.333278
C   -2.826443   -2.644460    0.374451
C   -3.798393   -1.142028    2.007475
C   -4.093532   -3.116639    0.062845
H   -1.949257   -3.055839   -0.123402
C   -5.059514   -1.630793    1.689302
H   -3.676265   -0.371611    2.766031
C   -5.228623   -2.609316    0.705571
H   -4.207903   -3.896931   -0.689913
H   -5.933981   -1.239837    2.210417
C   -6.597324   -3.083479    0.330595
H   -7.277294   -3.074748    1.191658
H   -7.038222   -2.427662   -0.434937
H   -6.574982   -4.098475   -0.084822
H    1.603701    1.780922   -0.222723
H    1.504200    1.674140   -1.914373
C    2.383384    1.361684    1.979458
O    2.445033    2.306818    1.006078
C    3.735317    1.009705    2.585483
O    4.611633    2.022607    2.528698
O    4.006619   -0.047485    3.131690
C    1.535932    1.796359    3.189034
H    1.473938    1.019093    3.964565
H    1.975502    2.704548    3.628651
H    0.516833    2.039379    2.859536
H    5.422230    1.738546    2.995039
C   -0.598686   -2.538527   -2.937373
H   -0.861634   -1.644929   -3.517821
H   -0.510528   -3.381561   -3.637178
H   -1.419913   -2.759131   -2.244829
C    4.287933   -1.374544    0.072149
H    3.979264   -1.418929    1.129134
C    5.322486   -2.472933   -0.172420
H    6.211158   -2.305558    0.450711
H    4.924229   -3.469159    0.064113
H    5.641638   -2.475281   -1.225338
C    4.883684   -0.002937   -0.203613
H    4.145253    0.807434   -0.099177
H    5.702017    0.191805    0.502931
H    5.312636    0.053528   -1.214691
83
3S' Gsolv= -2292.515011 Hsolv= -2292.397450
Os    1.283862   -0.759360   -0.729207
O   -0.075002   -2.023714    2.016941
O   -1.332651    0.059592    2.669221
S   -1.003082   -0.947829    1.650614
N   -0.364257   -0.180768    0.335882
C   -0.873655    1.197922    0.114018
H   -0.635807    1.817748    0.993130
C   -0.121488    1.771671   -1.093521
H   -0.530291    1.300235   -2.000368
N    1.284572    1.329622   -0.987317
C   -0.298616    3.265285   -1.200467
C   -1.122554    3.790828   -2.196976
H   -1.602853    3.113894   -2.905562
C   -1.338686    5.163027   -2.288171
H   -1.983617    5.559277   -3.071400
C   -0.728909    6.024029   -1.380670
H   -0.894020    7.098417   -1.450273
C    0.093350    5.506036   -0.382056
H    0.571546    6.176239    0.331361
C    0.305547    4.134443   -0.286202
H    0.952890    3.731306    0.496223
C   -2.358272    1.270565   -0.155265
C   -3.156295    2.165076    0.555443
H   -2.702880    2.778164    1.336681
C   -4.516553    2.276646    0.274892
H   -5.130085    2.979271    0.837251
C   -5.088869    1.489201   -0.719827
H   -6.152894    1.571632   -0.937698
C   -4.296195    0.592505   -1.436438
H   -4.740936   -0.031158   -2.211591
C   -2.938437    0.488006   -1.158218
H   -2.320081   -0.224989   -1.708896
C    3.329945   -1.622943   -0.706746
C    2.408583   -2.524768   -0.067037
H    2.579217   -2.796152    0.974779
C    1.257545   -2.998265   -0.728194
H    0.552083   -3.630185   -0.193956
C    0.920312   -2.485572   -2.014036
C    1.843978   -1.602404   -2.661273
H    1.567221   -1.158758   -3.615841
C    3.047564   -1.214887   -2.030530
H    3.667330   -0.460367   -2.509564
H    2.356617    0.175176    1.579985
C   -2.541898   -1.719913    1.205877
C   -2.527746   -2.845273    0.387032
C   -3.743966   -1.179830    1.653487
C   -3.730215   -3.402333   -0.025919
H   -1.583969   -3.293925    0.083419
C   -4.939152   -1.756798    1.243262
H   -3.744688   -0.311951    2.309491
C   -4.952856   -2.859839    0.384523
H   -3.722819   -4.280761   -0.671869
H   -5.884094   -1.336458    1.589089
C   -6.247407   -3.432891   -0.099650
H   -7.037405   -3.338908    0.655980
H   -6.595316   -2.900649   -0.997409
H   -6.146574   -4.491660   -0.368176
H    1.766848    1.735840   -0.092030
H    1.817474    1.657131   -1.796241
C    2.550473    1.178115    2.065814
O    2.506379    2.207807    1.183672
C    1.495744    1.209838    3.168369
C   -0.363791   -2.820478   -2.692786
H   -0.682358   -1.999372   -3.347435
H   -0.231685   -3.714888   -3.318040
H   -1.165608   -3.027425   -1.975372
C    4.575874   -1.191883    0.018696
H    4.323629   -1.138404    1.090953
C    5.629563   -2.282870   -0.171237
H    6.542580   -2.034139    0.385928
H    5.272430   -3.260648    0.179990
H    5.895969   -2.379956   -1.234276
C    5.114022    0.159655   -0.424724
H    4.364256    0.958817   -0.326410
H    5.979589    0.433891    0.193216
H    5.463950    0.134304   -1.466672
O    1.371962    0.342507    4.017074
O    0.717736    2.300732    3.148469
H    0.076192    2.216377    3.881527
C    3.901142    1.076449    2.792486
H    4.077653    1.996510    3.369383
H    3.948487    0.219423    3.477437
H    4.709710    0.986280    2.056432
83
6R' Gsolv= -2292.516048 Hsolv= -2292.398731
Os    1.456234   -0.321265   -0.588380
O    0.107470   -2.381356    1.593446
O   -1.268334   -0.622491    2.742949
S   -0.926176   -1.338096    1.497489
N   -0.492061   -0.306893    0.321672
C   -1.172421    1.007687    0.369998
H   -0.922508    1.521927    1.314617
C   -0.592511    1.843065   -0.774383
H   -0.881486    1.374453   -1.727837
N    0.882047    1.731460   -0.687389
C   -1.083823    3.268473   -0.753830
C   -1.928429    3.724633   -1.766855
H   -2.205748    3.047275   -2.576063
C   -2.419650    5.027146   -1.749301
H   -3.077252    5.368769   -2.547525
C   -2.068547    5.889071   -0.714516
H   -2.449968    6.909100   -0.698531
C   -1.227034    5.441331    0.301422
H   -0.950204    6.110763    1.114874
C   -0.738836    4.138898    0.285894
H   -0.081386    3.797646    1.087145
C   -2.678484    0.950200    0.241124
C   -3.482462    1.547603    1.211113
H   -3.010561    2.022228    2.073452
C   -4.870571    1.534482    1.091606
H   -5.485074    2.003713    1.858882
C   -5.468446    0.918912   -0.003938
H   -6.553478    0.901930   -0.098301
C   -4.671829    0.322833   -0.981469
H   -5.134020   -0.162282   -1.841135
C   -3.286883    0.344776   -0.862296
H   -2.669148   -0.126607   -1.628845
C    3.449506   -1.312457   -0.903936
C    2.459443   -2.320081   -0.679752
H    2.570575   -3.026524    0.138453
C    1.277821   -2.341364   -1.447116
H    0.504999   -3.066393   -1.199970
C    1.017742   -1.364601   -2.458506
C    2.014748   -0.361935   -2.666923
H    1.799400    0.455401   -3.356198
C    3.228214   -0.347262   -1.919536
H    3.938369    0.468906   -2.046819
H    1.949643    0.381745    1.113411
C   -2.428740   -2.158040    0.992560
C   -2.415584   -2.967597   -0.141153
C   -3.604884   -1.964064    1.708554
C   -3.594741   -3.556700   -0.574324
H   -1.491956   -3.132728   -0.693428
C   -4.779530   -2.560267    1.263277
H   -3.604337   -1.340493    2.600111
C   -4.797030   -3.351137    0.111930
H   -3.587529   -4.187168   -1.463885
H   -5.705475   -2.401218    1.817093
C   -6.077495   -3.935575   -0.396466
H   -6.780338   -4.142074    0.420315
H   -6.576904   -3.236026   -1.083577
H   -5.905836   -4.866379   -0.951341
H    1.202355    2.196028    0.202027
H    1.309427    2.223500   -1.475982
C    2.223744    1.178799    1.997540
O    1.564926    2.305771    1.864042
C    3.724979    1.357301    1.748748
O    3.962820    2.051846    0.629355
O    4.613962    0.966437    2.479250
C    1.950724    0.379424    3.258822
H    2.420279   -0.613138    3.243283
H    2.330512    0.933105    4.128736
H    0.867198    0.253632    3.369320
H    4.929138    2.177287    0.551147
C    4.737958   -1.287935   -0.123113
H    5.021625   -0.232277    0.011613
C    4.653423   -1.960467    1.238847
H    5.561299   -1.746491    1.817409
H    3.791234   -1.613617    1.825123
H    4.578613   -3.052872    1.138887
C    5.814078   -1.959550   -0.977124
H    5.952396   -1.446878   -1.938389
H    6.776016   -1.957935   -0.447057
H    5.544202   -3.005790   -1.184255
C   -0.265627   -1.359696   -3.218517
H   -0.168908   -1.956245   -4.136833
H   -1.078584   -1.796880   -2.623587
H   -0.551184   -0.340739   -3.511905
83
6S' Gsolv= -2292.515897 Hsolv= -2292.399549
Os    1.656157   -0.040658   -0.703918
O    0.498789   -2.455940    1.254604
O   -1.008029   -0.921708    2.542142
S   -0.618265   -1.498634    1.241970
N   -0.283522   -0.337706    0.152894
C   -1.107800    0.890948    0.279507
H   -0.829785    1.429057    1.200612
C   -0.728512    1.780167   -0.902819
H   -1.009041    1.257855   -1.829876
N    0.750377    1.876163   -0.912250
C   -1.405774    3.126971   -0.872412
C   -2.261381    3.489988   -1.913616
H   -2.417197    2.797891   -2.742595
C   -2.915423    4.718814   -1.900939
H   -3.578874    4.988228   -2.721643
C   -2.719621    5.598346   -0.840702
H   -3.229524    6.560671   -0.826724
C   -1.868561    5.242879    0.203995
H   -1.712996    5.928215    1.036282
C   -1.215170    4.014809    0.192673
H   -0.542016    3.746243    1.009507
C   -2.603588    0.675457    0.303394
C   -3.340105    1.094142    1.411271
H   -2.813792    1.540573    2.258050
C   -4.723291    0.934863    1.447089
H   -5.284939    1.264241    2.320299
C   -5.383747    0.352262    0.369354
H   -6.464801    0.221463    0.395651
C   -4.656333   -0.063448   -0.745395
H   -5.167787   -0.521426   -1.591922
C   -3.276496    0.103528   -0.779907
H   -2.713549   -0.232853   -1.652333
C    3.664244   -1.070972   -0.661471
C    2.657095   -2.049588   -0.833770
H    2.558467   -2.866895   -0.126699
C    1.669962   -1.889629   -1.842419
H    0.840854   -2.594658   -1.886736
C    1.685178   -0.785777   -2.745650
C    2.737037    0.174717   -2.579753
H    2.715823    1.083654   -3.181337
C    3.704715    0.045015   -1.555236
H    4.440810    0.831719   -1.400115
H    2.000313    0.832129    1.021198
C   -2.038317   -2.410395    0.663203
C   -2.009948   -2.980205   -0.608016
C   -3.145523   -2.571418    1.487916
C   -3.108425   -3.696474   -1.058541
H   -1.144231   -2.841986   -1.255231
C   -4.242284   -3.289225    1.021315
H   -3.156351   -2.127067    2.481215
C   -4.244751   -3.854758   -0.255311
H   -3.092784   -4.138842   -2.055035
H   -5.116598   -3.409898    1.661609
C   -5.444687   -4.584272   -0.773200
H   -6.076254   -4.955833    0.043000
H   -6.067154   -3.920862   -1.391921
H   -5.158041   -5.434888   -1.404740
H    1.065668    2.456142   -0.081122
H    1.049807    2.362252   -1.761158
C    2.101990    1.711483    1.842273
O    1.572130    2.844779    1.443102
C    1.394397    1.006727    3.009840
C    4.711916   -1.195213    0.411888
H    5.023866   -0.173327    0.678694
C    4.238160   -1.907584    1.669436
H    5.011309   -1.837931    2.446514
H    3.313672   -1.472713    2.073263
H    4.061277   -2.977111    1.485730
C    5.916559   -1.914584   -0.195207
H    6.305875   -1.386358   -1.076214
H    6.726505   -1.990005    0.542661
H    5.642280   -2.934573   -0.502905
C    0.607269   -0.602284   -3.760147
H    0.864902   -1.118679   -4.695722
H   -0.342264   -1.019238   -3.397155
H    0.458552    0.459813   -3.994060
O    1.772577   -0.036498    3.509993
O    0.317974    1.667381    3.441282
H   -0.083472    1.142725    4.162481
C    3.604474    1.764191    2.115323
H    3.788519    2.494903    2.915756
H    4.024989    0.798742    2.420565
H    4.117234    2.116616    1.211104
83
TS2,3'-R Gsolv= -2292.517322 Hsolv= -2292.400370
Os    1.488716   -0.310428   -0.555356
O    0.097191   -2.388077    1.553320
O   -1.240374   -0.609608    2.713068
S   -0.925114   -1.331997    1.461749
N   -0.517482   -0.325328    0.260915
C   -1.185310    0.992809    0.328442
H   -0.974168    1.475804    1.299373
C   -0.543692    1.871499   -0.748497
H   -0.761841    1.437800   -1.736461
N    0.922086    1.763270   -0.562344
C   -1.047580    3.291488   -0.704388
C   -1.870351    3.768478   -1.725686
H   -2.118930    3.112299   -2.561205
C   -2.376318    5.064656   -1.683272
H   -3.016813    5.422424   -2.488291
C   -2.061534    5.900210   -0.615604
H   -2.454273    6.915413   -0.580479
C   -1.241531    5.432192    0.408546
H   -0.992427    6.080232    1.247796
C   -0.739800    4.135409    0.367654
H   -0.102359    3.781785    1.179848
C   -2.684359    0.943363    0.137553
C   -3.528198    1.514322    1.089309
H   -3.093103    1.971775    1.979865
C   -4.910760    1.494720    0.917062
H   -5.557380    1.940649    1.671812
C   -5.462472    0.901844   -0.214556
H   -6.543040    0.880800   -0.350362
C   -4.625545    0.335216   -1.175885
H   -5.051612   -0.131483   -2.063750
C   -3.246461    0.358631   -1.001005
H   -2.595917   -0.094756   -1.751141
C    3.467150   -1.266879   -0.973578
C    2.479841   -2.286984   -0.780643
H    2.604526   -3.038364   -0.005272
C    1.281836   -2.263757   -1.532431
H    0.509278   -2.998750   -1.308454
C    1.022031   -1.268314   -2.526072
C    1.991726   -0.240478   -2.671212
H    1.769038    0.604325   -3.324812
C    3.213593   -0.245317   -1.924766
H    3.917235    0.581163   -2.022475
H    1.933714    0.120252    1.085273
C   -2.436742   -2.150978    0.983123
C   -2.441159   -2.935955   -0.168777
C   -3.592318   -1.999530    1.740555
C   -3.618606   -3.546528   -0.574027
H   -1.530811   -3.061915   -0.754545
C   -4.766255   -2.619445    1.323216
H   -3.576592   -1.392756    2.643933
C   -4.801643   -3.388334    0.158118
H   -3.626915   -4.157699   -1.477055
H   -5.676342   -2.497570    1.911473
C   -6.079929   -4.003432   -0.319002
H   -6.783585   -4.166563    0.506620
H   -6.579052   -3.346709   -1.047153
H   -5.904187   -4.963615   -0.820519
H    1.174230    2.193740    0.341812
H    1.401747    2.293918   -1.293973
C    2.160338    1.112504    2.315808
O    1.340672    2.051769    2.228624
C    3.587789    1.360142    1.826010
O    3.643348    2.293041    0.876834
O    4.561758    0.795693    2.279611
C    2.043845    0.077947    3.400480
H    2.576454   -0.850496    3.169382
H    2.473350    0.501662    4.320736
H    0.985214   -0.137443    3.576004
H    4.579813    2.421828    0.626605
C    4.776136   -1.270458   -0.225377
H    5.017283   -0.223624    0.022437
C    4.753729   -2.085550    1.058426
H    5.671980   -1.904405    1.632232
H    3.900279   -1.831061    1.701434
H    4.707622   -3.163112    0.843538
C    5.860054   -1.801603   -1.163659
H    5.958819   -1.184465   -2.066654
H    6.833053   -1.818965   -0.654068
H    5.626572   -2.829600   -1.479033
C   -0.260823   -1.258410   -3.288258
H   -0.181238   -1.879218   -4.192248
H   -1.083068   -1.665223   -2.683471
H   -0.530231   -0.242602   -3.606990
83
TS2,3'-S Gsolv= -2292.519889 Hsolv= -2292.402583
Os    1.595687    0.120070   -0.668447
O    0.654451   -2.156396    1.625379
O   -1.111594   -0.742999    2.714884
S   -0.562277   -1.344110    1.471919
N   -0.302942   -0.227745    0.334997
C   -1.244422    0.911184    0.361359
H   -1.181398    1.432917    1.331421
C   -0.807364    1.903783   -0.719419
H   -1.023388    1.460594   -1.702710
N    0.666390    2.049034   -0.663535
C   -1.532217    3.219105   -0.595501
C   -2.474410    3.588587   -1.555662
H   -2.663288    2.925291   -2.401205
C   -3.173483    4.786685   -1.438764
H   -3.905792    5.062761   -2.196181
C   -2.933516    5.628972   -0.357241
H   -3.476771    6.568310   -0.264356
C   -1.995994    5.266338    0.607746
H   -1.805883    5.920982    1.457131
C   -1.301691    4.066582    0.493293
H   -0.572344    3.791473    1.259065
C   -2.690151    0.536286    0.115663
C   -3.684714    0.954765    0.997947
H   -3.404314    1.528739    1.883293
C   -5.021841    0.642431    0.759887
H   -5.788705    0.974593    1.458528
C   -5.374206   -0.096294   -0.365655
H   -6.417907   -0.346808   -0.551150
C   -4.385240   -0.516897   -1.254950
H   -4.654718   -1.099576   -2.135634
C   -3.053633   -0.196442   -1.017957
H   -2.277925   -0.539626   -1.705946
C    3.403115   -1.176231   -0.908000
C    2.250213   -1.942218   -1.194416
H    2.045369   -2.851945   -0.634522
C    1.286042   -1.479472   -2.149507
H    0.357409   -2.034955   -2.283173
C    1.463590   -0.272358   -2.863226
C    2.625529    0.507588   -2.545333
H    2.730992    1.497767   -2.990101
C    3.585139    0.069360   -1.601835
H    4.438182    0.701206   -1.360016
H    2.125953    0.736888    0.886659
C   -1.822650   -2.473764    0.910581
C   -1.534944   -3.299269   -0.173738
C   -3.068908   -2.516460    1.526231
C   -2.517039   -4.151774   -0.659745
H   -0.546011   -3.282857   -0.632226
C   -4.041972   -3.374855    1.028346
H   -3.278035   -1.877499    2.381635
C   -3.787505   -4.194006   -0.075242
H   -2.296757   -4.800133   -1.508056
H   -5.023132   -3.408052    1.503640
C   -4.861883   -5.076833   -0.628964
H   -5.459766   -5.533200    0.170472
H   -5.556057   -4.498965   -1.257009
H   -4.446935   -5.878854   -1.251556
H    0.955162    2.571537    0.181987
H    0.964602    2.617987   -1.460637
C    2.517360    1.837321    1.975692
O    2.079885    2.954653    1.627071
C    1.673681    0.977652    2.915959
C    3.994763    1.560892    1.998033
H    4.229750    0.496562    2.099817
H    4.455961    1.963054    1.089025
H    4.423647    2.092474    2.860798
O    0.447246    1.466915    3.050426
H   -0.133447    0.747399    3.398401
O    2.067689   -0.037270    3.457465
C    0.452801    0.223736   -3.842853
H   -0.537113   -0.209439   -3.650012
H    0.368890    1.318633   -3.813023
H    0.743215   -0.053029   -4.866619
C    4.474856   -1.637337    0.047531
H    5.018841   -0.736277    0.376221
C    3.968278   -2.360529    1.284633
H    4.818916   -2.627977    1.926307
H    3.283004   -1.738457    1.875269
H    3.449261   -3.295982    1.030516
C    5.449660   -2.516786   -0.734704
H    5.845425   -1.997868   -1.618791
H    6.299381   -2.807850   -0.102553
H    4.950892   -3.436064   -1.076588
83
TS3,6'-R Gsolv= -2292.516569 Hsolv= -2292.399673
Os    1.148623   -0.773792   -0.811790
O   -0.136945   -2.210304    1.857043
O   -1.163153   -0.105105    2.771394
S   -1.012613   -1.050564    1.654411
N   -0.462913   -0.238227    0.332397
C   -0.943057    1.162337    0.207797
H   -0.592556    1.747762    1.073201
C   -0.284447    1.739852   -1.050215
H   -0.762752    1.261102   -1.920572
N    1.126874    1.305468   -1.031768
C   -0.487987    3.230749   -1.160648
C   -1.388909    3.730235   -2.103480
H   -1.904816    3.036681   -2.769615
C   -1.636454    5.096739   -2.197269
H   -2.341589    5.470185   -2.938766
C   -0.980693    5.981501   -1.346343
H   -1.170212    7.051766   -1.417746
C   -0.079252    5.491457   -0.403803
H    0.438099    6.179893    0.263578
C    0.164457    4.124915   -0.305899
H    0.880648    3.744564    0.425674
C   -2.442903    1.301008    0.105317
C   -3.121766    2.174685    0.953130
H   -2.561168    2.718750    1.715908
C   -4.498538    2.351555    0.833656
H   -5.017053    3.037446    1.502284
C   -5.208439    1.649199   -0.135662
H   -6.285624    1.781780   -0.228058
C   -4.536536    0.772459   -0.987682
H   -5.088722    0.214554   -1.743733
C   -3.161707    0.604299   -0.870478
H   -2.638612   -0.091729   -1.529970
C    3.142164   -1.731701   -0.784704
C    2.175852   -2.655370   -0.252816
H    2.305118   -3.018257    0.766070
C    1.024567   -3.008779   -0.976201
H    0.266967   -3.637127   -0.512692
C    0.747537   -2.373908   -2.223908
C    1.735445   -1.498069   -2.782319
H    1.508273   -0.970743   -3.707265
C    2.931293   -1.211677   -2.085337
H    3.604626   -0.456007   -2.484000
H    2.045133    0.305021    1.586769
C   -2.632790   -1.697314    1.313371
C   -2.766831   -2.712390    0.369560
C   -3.743766   -1.182402    1.973013
C   -4.033450   -3.186850    0.058766
H   -1.887504   -3.134839   -0.115366
C   -5.004488   -1.672858    1.655744
H   -3.623938   -0.400883    2.720510
C   -5.170785   -2.666776    0.687047
H   -4.145551   -3.979359   -0.681478
H   -5.880734   -1.271736    2.166103
C   -6.538680   -3.145401    0.314440
H   -7.219675   -3.129409    1.174649
H   -6.979648   -2.497261   -0.457495
H   -6.514958   -4.164292   -0.091237
H    1.723199    1.750246   -0.117928
H    1.599617    1.637686   -1.875639
C    2.434746    1.300033    1.930460
O    2.461975    2.228959    0.925954
C    3.805800    0.997214    2.511149
O    4.650396    2.032419    2.422032
O    4.110044   -0.043259    3.069765
C    1.598330    1.753739    3.135924
H    1.564202    0.994325    3.929970
H    2.028503    2.679194    3.547028
H    0.570212    1.968729    2.817350
H    5.478909    1.781401    2.876131
C   -0.545718   -2.578332   -2.937515
H   -0.820502   -1.680826   -3.506573
H   -0.457951   -3.413170   -3.647182
H   -1.359297   -2.812261   -2.240400
C    4.366406   -1.410156    0.026729
H    4.066712   -1.449716    1.086571
C    5.399357   -2.509025   -0.221315
H    6.294144   -2.337642    0.391952
H    5.004101   -3.504087    0.024836
H    5.708136   -2.517294   -1.277301
C    4.958952   -0.039581   -0.260557
H    4.216718    0.768030   -0.163738
H    5.777662    0.164221    0.442853
H    5.385773    0.009818   -1.272879
83
TS3,6'-S Gsolv= -2292.517360 Hsolv= -2292.400761
Os    1.286304   -0.755717   -0.724427
O   -0.085429   -2.034072    2.014346
O   -1.336845    0.049669    2.675538
S   -1.009195   -0.952960    1.650891
N   -0.370773   -0.184214    0.340745
C   -0.873594    1.197129    0.123745
H   -0.642583    1.811097    1.008459
C   -0.103418    1.771597   -1.072410
H   -0.510460    1.306384   -1.984395
N    1.297717    1.324817   -0.946035
C   -0.277624    3.266063   -1.181331
C   -1.099486    3.790439   -2.180585
H   -1.579408    3.112058   -2.888126
C   -1.313794    5.162507   -2.277376
H   -1.956961    5.556488   -3.063257
C   -0.704045    6.026290   -1.372486
H   -0.867245    7.100692   -1.446453
C    0.116266    5.510387   -0.371290
H    0.595063    6.182342    0.340132
C    0.326380    4.138716   -0.270347
H    0.972782    3.738817    0.513765
C   -2.355510    1.275580   -0.156788
C   -3.155363    2.172081    0.549540
H   -2.704856    2.783335    1.333959
C   -4.513600    2.288237    0.261060
H   -5.128232    2.992450    0.820272
C   -5.082567    1.503184   -0.737461
H   -6.145068    1.588910   -0.961465
C   -4.288264    0.604559   -1.449847
H   -4.730279   -0.017111   -2.228179
C   -2.932454    0.495650   -1.163661
H   -2.313293   -0.219183   -1.710890
C    3.325504   -1.630190   -0.711826
C    2.402471   -2.535149   -0.078162
H    2.575288   -2.817621    0.960351
C    1.249035   -2.999118   -0.741296
H    0.541932   -3.632426   -0.210855
C    0.908710   -2.470748   -2.019297
C    1.834059   -1.584704   -2.661717
H    1.556298   -1.131626   -3.611620
C    3.042690   -1.209582   -2.031992
H    3.665328   -0.454596   -2.506535
H    2.358464    0.144606    1.586453
C   -2.550694   -1.719200    1.203993
C   -2.539626   -2.845544    0.385776
C   -3.751425   -1.172790    1.646355
C   -3.743237   -3.396864   -0.030422
H   -1.596958   -3.299380    0.086051
C   -4.948617   -1.744046    1.232446
H   -3.750251   -0.304411    2.301709
C   -4.964961   -2.847798    0.375369
H   -3.738327   -4.276302   -0.675124
H   -5.892377   -1.318317    1.574756
C   -6.258828   -3.418005   -0.114051
H   -7.072959   -3.242688    0.599957
H   -6.554365   -2.949551   -1.064578
H   -6.182048   -4.497178   -0.296448
H    1.801217    1.732370    0.006128
H    1.842939    1.663398   -1.742081
C    2.541634    1.151099    2.060389
O    2.484459    2.169603    1.156666
C    1.489660    1.196310    3.162294
C   -0.380379   -2.791327   -2.695880
H   -0.702385   -1.956643   -3.331590
H   -0.254811   -3.673177   -3.340013
H   -1.177351   -3.011077   -1.976765
C    4.574341   -1.210422    0.015508
H    4.321504   -1.156307    1.087712
C    5.620281   -2.308795   -0.174311
H    6.534940   -2.066922    0.383211
H    5.256171   -3.284173    0.176363
H    5.886361   -2.407346   -1.237293
C    5.123332    0.137318   -0.426152
H    4.377558    0.940860   -0.333711
H    5.987260    0.407400    0.195874
H    5.478197    0.108258   -1.466364
O    1.369955    0.335775    4.017711
O    0.715171    2.288123    3.134548
H    0.075159    2.213651    3.870155
C    3.895628    1.082958    2.779005
H    4.063481    2.015694    3.337402
H    3.954576    0.240136    3.479938
H    4.701529    0.987020    2.041084
93
2R'' Gsolv= -2671.827979 Hsolv= -2671.690844
Os   -1.288461   -1.204100    0.653607
O    0.435122   -2.620774   -1.744145
O    1.176570   -0.367809   -2.551887
S    1.191565   -1.385634   -1.478292
N    0.724285   -0.785311   -0.042990
C    1.151379    0.614412    0.158007
H    0.840147    1.235930   -0.703464
C    0.391331    1.151658    1.373619
H    0.657183    0.548219    2.254839
N   -1.044151    0.892362    1.114279
C    0.708153    2.600616    1.638790
C    1.456701    2.964064    2.758569
H    1.768781    2.194674    3.466435
C    1.815035    4.293041    2.969816
H    2.400079    4.561957    3.848260
C    1.428106    5.274635    2.061462
H    1.710397    6.313597    2.225548
C    0.678382    4.921841    0.941276
H    0.365447    5.679283    0.222345
C    0.322478    3.592980    0.734276
H   -0.256309    3.326669   -0.150566
C    2.640274    0.788021    0.363996
C    3.354483    1.718956   -0.389936
H    2.837281    2.287418   -1.165429
C    4.717472    1.912157   -0.173306
H    5.262993    2.639384   -0.773670
C    5.380535    1.173374    0.801878
H    6.446928    1.319037    0.970206
C    4.672523    0.243308    1.562968
H    5.185196   -0.340180    2.327416
C    3.311683    0.056992    1.347786
H    2.762508   -0.678034    1.939186
C   -2.979774   -2.635424    0.653815
C   -1.764232   -3.365611    0.487438
H   -1.610818   -3.993916   -0.385533
C   -0.693234   -3.174399    1.402445
H    0.264290   -3.652493    1.191210
C   -0.804608   -2.348708    2.557849
C   -2.007046   -1.600675    2.676159
H   -2.078426   -0.846679    3.462556
C   -3.104400   -1.756296    1.767061
H   -4.006553   -1.158732    1.890449
H   -1.752617   -0.564268   -0.843076
C    2.888872   -1.894756   -1.289755
C    3.177958   -2.919253   -0.390668
C    3.902058   -1.273084   -2.009905
C    4.496997   -3.305530   -0.200420
H    2.376287   -3.404042    0.167164
C    5.219587   -1.670906   -1.809264
H    3.661791   -0.477580   -2.712942
C    5.537798   -2.679445   -0.896176
H    4.730037   -4.103458    0.505189
H    6.020084   -1.181101   -2.364939
C    6.964617   -3.050840   -0.638438
H    7.576119   -2.962245   -1.545327
H    7.408147   -2.382411    0.115020
H    7.055192   -4.075539   -0.257368
H   -1.353482    1.478713    0.334012
H   -1.599944    1.187858    1.921657
C   -2.477407    1.314703   -2.125613
O   -2.093265    2.307860   -1.516979
C   -3.740331    0.606584   -1.636413
O   -4.118661    1.046430   -0.444568
O   -4.337232   -0.196151   -2.317029
C   -1.888024    0.832249   -3.393227
H   -1.800405   -0.260749   -3.403850
H   -2.571522    1.106840   -4.211491
H   -0.914023    1.303094   -3.557705
H   -4.962199    0.616820   -0.195541
C    0.346033   -2.172571    3.493114
H    1.302022   -2.275592    2.959058
H    0.323706   -1.186976    3.977459
H    0.334175   -2.931408    4.289049
C   -4.131494   -2.797288   -0.305216
H   -4.640877   -1.821447   -0.369326
C   -3.711520   -3.216023   -1.707381
H   -4.562889   -3.129265   -2.395285
H   -2.892979   -2.594162   -2.098344
H   -3.380870   -4.264638   -1.728634
C   -5.111132   -3.811911    0.282143
H   -5.484623   -3.495690    1.265688
H   -5.974765   -3.945846   -0.383459
H   -4.624475   -4.791408    0.403656
H    1.451818    4.688108   -2.945107
C    0.732152    3.877597   -2.748880
O   -0.469422    4.367568   -2.496000
O    1.015769    2.697484   -2.766467
H   -1.085591    3.617423   -2.289172
H   -2.717827    5.242166    1.672448
C   -2.719184    4.712032    0.706315
O   -3.100336    3.453046    0.866931
O   -2.419859    5.218543   -0.353062
H   -3.055180    2.994450   -0.008534
93
2S'' Gsolv= -2671.822349 Hsolv= -2671.684825
Os    1.317617   -1.211104   -0.720516
O   -0.372381   -2.468165    1.793874
O   -1.191526   -0.202580    2.488329
S   -1.151463   -1.264569    1.458548
N   -0.660285   -0.707760    0.015210
C   -1.065240    0.692779   -0.223910
H   -0.753054    1.326349    0.628777
C   -0.289154    1.191971   -1.445688
H   -0.580770    0.592655   -2.321541
N    1.138566    0.883541   -1.194867
C   -0.547017    2.650955   -1.720899
C   -1.327125    3.035364   -2.812126
H   -1.717065    2.271990   -3.487130
C   -1.615320    4.378633   -3.038319
H   -2.225995    4.663515   -3.893971
C   -1.123797    5.354736   -2.175477
H   -1.349045    6.405388   -2.352818
C   -0.341206    4.981121   -1.085216
H    0.054394    5.733777   -0.402763
C   -0.058641    3.637640   -0.861088
H    0.546446    3.358407    0.002348
C   -2.551810    0.868429   -0.453087
C   -3.276349    1.825662    0.256592
H   -2.769745    2.431124    1.009592
C   -4.638929    2.001608    0.021205
H   -5.192617    2.749457    0.587973
C   -5.291516    1.221597   -0.928327
H   -6.357449    1.354664   -1.109596
C   -4.572471    0.267254   -1.647660
H   -5.075457   -0.349008   -2.392592
C   -3.212980    0.096479   -1.413003
H   -2.656607   -0.660020   -1.969101
C    2.966675   -2.692922   -0.726650
C    1.733688   -3.383058   -0.522887
H    1.576541   -3.989695    0.364644
C    0.654821   -3.178107   -1.425857
H   -0.310806   -3.629370   -1.195769
C    0.769590   -2.378426   -2.598623
C    1.987533   -1.661925   -2.747755
H    2.066559   -0.924530   -3.548976
C    3.096404   -1.836843   -1.856771
H    4.013769   -1.268139   -2.003119
H    1.829493   -0.562858    0.746767
C   -2.836001   -1.814843    1.257305
C   -3.096124   -2.873293    0.389605
C   -3.871477   -1.182791    1.936427
C   -4.406684   -3.282230    0.187414
H   -2.279079   -3.371484   -0.132266
C   -5.179948   -1.603810    1.724971
H   -3.655331   -0.361420    2.616971
C   -5.468582   -2.646342    0.840875
H   -4.615829   -4.107419   -0.493922
H   -5.996501   -1.106465    2.249735
C   -6.885531   -3.046057    0.571276
H   -7.512993   -2.938605    1.465153
H   -7.326171   -2.407728   -0.209349
H   -6.955318   -4.083248    0.220904
H    1.471956    1.463371   -0.419336
H    1.695522    1.157253   -2.008969
C    2.730244    1.067222    1.979024
O    2.342351    2.100359    1.436684
C    1.858198    0.453207    3.081416
C   -0.389294   -2.191245   -3.521219
H   -1.339819   -2.284815   -2.976382
H   -0.362760   -1.206383   -4.007005
H   -0.393869   -2.950774   -4.316638
C    4.136584   -2.877910    0.205485
H    4.678271   -1.918170    0.237808
C    3.740269   -3.266259    1.622934
H    4.612679   -3.203625    2.287422
H    2.951510   -2.617115    2.029609
H    3.377590   -4.303643    1.665006
C    5.068523   -3.930407   -0.393047
H    5.426096   -3.638610   -1.389912
H    5.944446   -4.083156    0.252121
H    4.548210   -4.895364   -0.488570
H   -0.907140    5.131688    2.826742
C   -0.461847    4.159721    2.560651
O    0.852476    4.264255    2.454056
O   -1.100028    3.142999    2.390365
H    1.240840    3.383559    2.219673
H    3.368982    4.974833   -1.734180
C    3.185791    4.488844   -0.762123
O    3.492120    3.201101   -0.816031
O    2.764158    5.060412    0.220216
H    3.283850    2.799516    0.068593
O    1.989238   -0.675308    3.497770
O    0.975697    1.336069    3.510676
H    0.377962    0.902613    4.153288
C    4.067403    0.480520    1.731845
H    4.785851    1.051586    2.341377
H    4.128894   -0.569121    2.030842
H    4.341209    0.608759    0.677328
93
3R'' Gsolv= -2671.847535 Hsolv= -2671.710870
Os   -0.480967   -1.449037    0.927074
O    1.052574   -2.192431   -1.923942
O    1.307135    0.198632   -2.665641
S    1.508925   -0.828992   -1.633999
N    0.750445   -0.342325   -0.248114
C    0.790969    1.130833   -0.011410
H    0.234816    1.629858   -0.820020
C    0.070378    1.393504    1.314040
H    0.695843    1.010355    2.134159
N   -1.145981    0.543912    1.306739
C   -0.195951    2.859790    1.535253
C    0.472031    3.544996    2.550693
H    1.159888    3.002646    3.201252
C    0.272157    4.911412    2.731298
H    0.799414    5.433517    3.528523
C   -0.597219    5.607628    1.895809
H   -0.751431    6.676489    2.036784
C   -1.267092    4.930806    0.878670
H   -1.950265    5.458220    0.212240
C   -1.064955    3.566863    0.700640
H   -1.589284    3.055266   -0.104124
C    2.181355    1.718891    0.066710
C    2.526421    2.801704   -0.741614
H    1.797610    3.182082   -1.460485
C    3.789032    3.382404   -0.639386
H    4.048852    4.227147   -1.276044
C    4.716689    2.882096    0.269542
H    5.705767    3.331962    0.345765
C    4.376222    1.801775    1.083253
H    5.099567    1.403296    1.794438
C    3.113049    1.230067    0.987278
H    2.853383    0.376886    1.617512
C   -1.656238   -3.279460    0.473861
C   -0.274289   -3.638566    0.462831
H    0.169717   -4.066511   -0.431846
C    0.553876   -3.298062    1.545897
H    1.626713   -3.473536    1.484583
C    0.029741   -2.616876    2.694555
C   -1.367995   -2.355893    2.743109
H   -1.762192   -1.762159    3.566437
C   -2.194684   -2.656282    1.641566
H   -3.233266   -2.328625    1.635652
H   -1.952762   -0.697213   -1.273814
C    3.253378   -0.939001   -1.324869
C    3.706289   -1.857659   -0.380491
C    4.139899   -0.124183   -2.019344
C    5.064945   -1.937855   -0.114320
H    3.000902   -2.499417    0.146903
C    5.498629   -0.219567   -1.742217
H    3.770232    0.583014   -2.759263
C    5.979370   -1.115240   -0.783243
H    5.429096   -2.650822    0.625501
H    6.201776    0.418517   -2.278161
C    7.437548   -1.169733   -0.452511
H    8.057611   -0.885412   -1.311638
H    7.675448   -0.471830    0.364153
H    7.740163   -2.170696   -0.120609
H   -1.758143    0.842172    0.527827
H   -1.679549    0.661319    2.171960
C   -2.689095   -0.028602   -1.775020
O   -2.675165    1.201795   -1.078528
H   -1.027394    4.705608   -3.133855
C   -1.228457    3.666613   -2.771401
O   -2.431095    3.429105   -2.463161
O   -0.262206    2.879589   -2.719420
H   -2.578701    1.987625   -1.707619
C   -4.020615   -0.718994   -1.566016
C    0.942064   -2.148337    3.776109
H    1.935813   -1.911901    3.374251
H    0.540304   -1.256901    4.273191
H    1.064835   -2.934109    4.535023
C   -2.586020   -3.663170   -0.645253
H   -3.451117   -2.985290   -0.594074
C   -1.990735   -3.597241   -2.042500
H   -2.779352   -3.784827   -2.783588
H   -1.544796   -2.619147   -2.263574
H   -1.213726   -4.361239   -2.189054
C   -3.087936   -5.076853   -0.342918
H   -3.573257   -5.135828    0.640610
H   -3.816279   -5.388517   -1.103246
H   -2.254622   -5.794705   -0.356840
C   -2.339459    0.121369   -3.234949
H   -1.349947    0.584217   -3.329693
H   -2.320789   -0.855200   -3.732346
H   -3.075642    0.756564   -3.746380
O   -4.466738   -0.553437   -0.317196
O   -4.591802   -1.399367   -2.392985
H   -5.317875   -1.026909   -0.226915
H   -4.792154    3.735781    1.852283
C   -4.436109    3.294498    0.906660
O   -4.143552    2.015574    1.067778
O   -4.334913    3.908722   -0.134256
H   -3.792825    1.650296    0.207090
93
3S'' Gsolv= -2671.851236 Hsolv= -2671.715340
Os    0.465645   -1.548529   -0.846395
O   -1.215751   -2.073235    1.928699
O   -1.472512    0.346389    2.562597
S   -1.610663   -0.711154    1.553197
N   -0.714392   -0.299889    0.219262
C   -0.642210    1.169995   -0.058806
H   -0.045851    1.652473    0.732323
C    0.110012    1.343802   -1.392397
H   -0.558355    1.026148   -2.206778
N    1.215422    0.367353   -1.369123
C    0.580815    2.761860   -1.640830
C   -0.335817    3.757335   -2.000732
H   -1.386383    3.503883   -2.144490
C    0.081116    5.071114   -2.186366
H   -0.648733    5.831408   -2.461214
C    1.423174    5.414264   -2.032864
H    1.746289    6.443671   -2.181217
C    2.345121    4.426330   -1.706009
H    3.402561    4.664461   -1.586911
C    1.924535    3.113660   -1.509822
H    2.679709    2.375989   -1.247004
C   -1.992785    1.840687   -0.140657
C   -2.290972    2.924309    0.684166
H   -1.553855    3.254152    1.417971
C   -3.510733    3.586417    0.563849
H   -3.731360    4.435817    1.208894
C   -4.445314    3.163085   -0.377001
H   -5.399949    3.679283   -0.469600
C   -4.157890    2.073207   -1.198452
H   -4.890331    1.728462   -1.928140
C   -2.937101    1.419615   -1.081703
H   -2.716631    0.563762   -1.722932
C    1.752488   -3.283767   -0.347635
C    0.393002   -3.681261   -0.141190
H    0.067850   -4.015619    0.839416
C   -0.566938   -3.493124   -1.146176
H   -1.614545   -3.705181   -0.939622
C   -0.206459   -2.907118   -2.404441
C    1.167890   -2.615610   -2.644912
H    1.440241   -2.098737   -3.563871
C    2.130155   -2.783163   -1.626921
H    3.141609   -2.403572   -1.769532
H    2.039550   -0.806627    1.387777
C   -3.328359   -0.779884    1.104423
C   -3.736942   -1.653776    0.099657
C   -4.245174    0.023833    1.772900
C   -5.076619   -1.696313   -0.256235
H   -3.012019   -2.284681   -0.412387
C   -5.585118   -0.035923    1.408458
H   -3.912697    0.697853    2.559776
C   -6.018766   -0.883807    0.386118
H   -5.403327   -2.372182   -1.046715
H   -6.310010    0.594228    1.924343
C   -7.453841   -0.900660   -0.036873
H   -8.120637   -0.615247    0.786013
H   -7.625090   -0.186819   -0.856294
H   -7.755943   -1.889937   -0.402670
H    1.874146    0.623728   -0.620862
H    1.750228    0.381465   -2.241994
C    2.504908    0.002087    1.991662
O    2.688318    1.133178    1.166398
C    1.539034    0.297266    3.110632
H    2.171062    5.549163    1.382730
C    1.961622    4.467379    1.437482
O    3.087975    3.783388    1.524261
O    0.841630    3.999873    1.428550
H    2.899819    2.802063    1.548436
C   -1.249086   -2.581826   -3.418776
H   -2.210365   -2.359228   -2.938191
H   -0.951122   -1.718051   -4.025990
H   -1.399112   -3.436281   -4.093778
C    2.807317   -3.449447    0.714981
H    3.452719   -2.555228    0.668453
C    2.253758   -3.603494    2.123076
H    3.079909   -3.605000    2.846207
H    1.560407   -2.798355    2.404075
H    1.725478   -4.561249    2.236803
C    3.654587   -4.669283    0.348898
H    4.129520   -4.560541   -0.635001
H    4.446440   -4.817061    1.095164
H    3.033913   -5.577306    0.330238
H    5.684172    0.703960   -1.941169
C    4.957480    0.988054   -1.140122
O    4.184878    0.060866   -0.752129
O    4.980502    2.160561   -0.720605
H    3.386954    0.866092    0.499026
O    1.129995   -0.571127    3.856444
O    1.222092    1.583167    3.225493
H    0.591216    1.678615    3.967307
C    3.822047   -0.457309    2.597462
H    4.254454    0.353918    3.199087
H    3.680520   -1.333953    3.239843
H    4.531332   -0.711014    1.799600
93
TS2,3''-R Gsolv= -2671.824652 Hsolv= -2671.689850
Os   -1.135169   -1.216734    0.680507
O    0.624278   -2.419725   -1.812705
O    1.411100   -0.158885   -2.561362
S    1.356092   -1.181666   -1.495973
N    0.780303   -0.585049   -0.102314
C    1.106803    0.841551    0.105576
H    0.735594    1.441852   -0.743443
C    0.347023    1.310909    1.347847
H    0.738596    0.781278    2.228985
N   -1.059765    0.866695    1.190389
C    0.480657    2.799346    1.547188
C    1.216331    3.308683    2.617106
H    1.662398    2.620255    3.336515
C    1.391253    4.682669    2.764446
H    1.968707    5.066481    3.604415
C    0.832489    5.562854    1.841579
H    0.972567    6.636762    1.956621
C    0.094178    5.063177    0.770587
H   -0.352126    5.736930    0.038633
C   -0.077375    3.691060    0.626821
H   -0.650938    3.311622   -0.217976
C    2.584289    1.122164    0.277048
C    3.219171    2.066832   -0.528929
H    2.646465    2.577480   -1.305601
C    4.573286    2.348493   -0.358368
H    5.057426    3.085348   -0.998217
C    5.305611    1.686312    0.622139
H    6.365330    1.901499    0.753772
C    4.676688    0.744683    1.436682
H    5.244476    0.221459    2.205765
C    3.324815    0.468860    1.266591
H    2.838678   -0.277527    1.898068
C   -2.606115   -2.911241    0.632522
C   -1.292890   -3.441829    0.514374
H   -1.018190   -4.052352   -0.340796
C   -0.295217   -3.086158    1.462590
H    0.726837   -3.427137    1.301371
C   -0.563642   -2.248485    2.577869
C   -1.880987   -1.699477    2.653785
H   -2.089974   -0.949316    3.418104
C   -2.904202   -2.041814    1.722966
H   -3.889845   -1.586353    1.801302
H   -1.776802   -0.502814   -0.803232
C    3.049940   -1.669631   -1.213861
C    3.320847   -2.650257   -0.262388
C    4.082181   -1.077339   -1.933087
C    4.635113   -3.019721   -0.016338
H    2.508493   -3.119263    0.291056
C    5.395634   -1.457126   -1.676491
H    3.860488   -0.318346   -2.680655
C    5.693087   -2.421138   -0.710231
H    4.849802   -3.784458    0.730563
H    6.208437   -0.990314   -2.233878
C    7.112194   -2.780775   -0.399087
H    7.758285   -2.676369   -1.279688
H    7.518622   -2.118736    0.380132
H    7.196973   -3.809156   -0.026261
H   -1.499707    1.416834    0.440476
H   -1.581825    1.084398    2.043914
C   -2.493709    0.696949   -1.771020
O   -2.252284    1.829960   -1.277237
C   -3.831488    0.062374   -1.431623
O   -4.310903    0.497093   -0.270964
O   -4.402458   -0.711667   -2.169418
C   -1.865942    0.278507   -3.059218
H   -1.930778   -0.800583   -3.231840
H   -2.401813    0.794549   -3.871507
H   -0.817293    0.593507   -3.078608
H    0.416536    4.713273   -3.490185
C    0.019597    3.806471   -3.006107
O   -1.261290    3.948374   -2.721631
O    0.685029    2.817985   -2.773768
H   -1.596347    3.124462   -2.268558
H   -5.192260    0.097399   -0.127033
C    0.511379   -1.868530    3.540194
H    1.494244   -1.877476    3.048254
H    0.338689   -0.867968    3.958878
H    0.555484   -2.575945    4.380812
C   -3.690854   -3.274089   -0.346573
H   -4.373126   -2.412221   -0.416742
C   -3.178754   -3.603784   -1.740929
H   -4.018168   -3.652536   -2.446848
H   -2.466553   -2.851281   -2.107884
H   -2.676796   -4.581912   -1.762597
C   -4.475637   -4.451792    0.230613
H   -4.909812   -4.211108    1.210599
H   -5.294665   -4.734078   -0.444701
H   -3.822053   -5.328182    0.354289
H   -3.634118    4.990592    1.466206
C   -3.382868    4.411309    0.562517
O   -3.520388    3.115109    0.783429
O   -3.033259    4.906539   -0.488024
H   -3.254234    2.618000   -0.039242
93
TS2,3''-S Gsolv= -2671.821486 Hsolv= -2671.686310
Os    1.364308   -1.095627   -0.729442
O   -0.322778   -2.522379    1.700565
O   -1.218113   -0.313898    2.483961
S   -1.135442   -1.329026    1.412655
N   -0.631521   -0.688072    0.006942
C   -1.093906    0.702853   -0.191505
H   -0.794201    1.326345    0.671328
C   -0.359316    1.254245   -1.416059
H   -0.660180    0.673408   -2.300847
N    1.080902    0.975860   -1.207255
C   -0.655667    2.714664   -1.642989
C   -1.492030    3.111451   -2.687394
H   -1.896151    2.358841   -3.366067
C   -1.818790    4.453681   -2.861258
H   -2.473130    4.748327   -3.680556
C   -1.310569    5.416591   -1.992964
H   -1.567142    6.466157   -2.129611
C   -0.471009    5.030419   -0.950715
H   -0.061070    5.770350   -0.262635
C   -0.149070    3.688354   -0.779169
H    0.503908    3.403196    0.044946
C   -2.587492    0.834975   -0.399871
C   -3.331655    1.748925    0.346017
H   -2.834607    2.342556    1.114723
C   -4.699007    1.899590    0.121881
H   -5.268122    2.614514    0.715122
C   -5.336209    1.136628   -0.851723
H   -6.405702    1.250273   -1.024994
C   -4.597944    0.224817   -1.605946
H   -5.089688   -0.377385   -2.369666
C   -3.233565    0.079525   -1.382824
H   -2.661464   -0.642799   -1.967698
C    3.033078   -2.611677   -0.700444
C    1.787776   -3.286581   -0.576314
H    1.591690   -3.931518    0.275374
C    0.751915   -3.043463   -1.517780
H   -0.225528   -3.496356   -1.353216
C    0.922193   -2.178107   -2.633534
C    2.162227   -1.474619   -2.706306
H    2.278980   -0.701157   -3.467166
C    3.220497   -1.698306   -1.776512
H    4.150438   -1.137829   -1.856490
H    1.861889   -0.358914    0.792632
C   -2.799218   -1.921536    1.164386
C   -3.019925   -2.936750    0.236313
C   -3.856613   -1.374370    1.882341
C   -4.313246   -3.386943    0.013564
H   -2.186903   -3.368778   -0.317769
C   -5.147807   -1.835436    1.649244
H   -3.670913   -0.587829    2.611258
C   -5.397319   -2.835838    0.706536
H   -4.491146   -4.178446   -0.714883
H   -5.981098   -1.404722    2.205477
C   -6.797191   -3.279127    0.417232
H   -7.431540   -3.224818    1.310943
H   -7.258199   -2.632783   -0.344784
H   -6.826434   -4.306101    0.032563
H    1.420680    1.553193   -0.426459
H    1.609952    1.270793   -2.032642
C    2.520420    0.881429    1.750697
O    2.127870    1.991128    1.303223
C    1.792008    0.305588    2.966387
H   -0.883903    4.999419    3.011300
C   -0.470146    4.034008    2.677720
O    0.839153    4.117597    2.522054
O   -1.139480    3.040940    2.484735
H    1.201607    3.242730    2.216235
C   -0.190063   -1.926648   -3.595979
H   -1.165964   -2.048925   -3.105297
H   -0.134444   -0.913855   -4.017291
H   -0.151298   -2.636671   -4.434670
C    4.170256   -2.878667    0.249818
H    4.752274   -1.947218    0.332751
C    3.732369   -3.318596    1.638754
H    4.595391   -3.322940    2.318068
H    2.965995   -2.657218    2.065984
H    3.328249   -4.341142    1.624066
C    5.069820   -3.938702   -0.386537
H    5.454266   -3.615161   -1.363305
H    5.928399   -4.152499    0.264349
H    4.515169   -4.877537   -0.533164
H    3.672982    5.032527   -1.494469
C    3.269647    4.517895   -0.606908
O    3.520697    3.221125   -0.659745
O    2.678822    5.077497    0.292937
H    3.121898    2.785190    0.148914
O    1.971290   -0.807474    3.411645
O    0.985660    1.209575    3.499185
H    0.505032    0.798442    4.245537
C    3.947526    0.466048    1.581888
H    4.554883    1.129991    2.216271
H    4.123707   -0.566839    1.894268
H    4.258631    0.609905    0.540139
86
TS2,3a-R Gsolv= -2555.943227 Hsolv= -2555.820005
Os   -1.368799   -1.491509    0.197598
O    0.195089   -1.503764   -2.691940
O    0.265797    1.001535   -2.810997
S    0.646051   -0.235110   -2.097082
N    0.192218   -0.204391   -0.537072
C    0.190533    1.155050    0.040189
H   -0.455384    1.821369   -0.558496
C   -0.427588    1.061374    1.436841
H    0.229238    0.443238    2.064708
N   -1.701875    0.311560    1.315274
C   -0.580256    2.424065    2.058593
C    0.262049    2.819049    3.098188
H    0.986964    2.106863    3.498311
C    0.191120    4.111445    3.611687
H    0.854659    4.408516    4.422655
C   -0.722792    5.022467    3.088092
H   -0.773795    6.034881    3.486201
C   -1.571917    4.633347    2.054034
H   -2.291859    5.336124    1.634558
C   -1.500765    3.341247    1.546104
H   -2.170665    3.047502    0.738379
C    1.567804    1.772532    0.144039
C    1.813547    3.045102   -0.368598
H    1.010828    3.576887   -0.883481
C    3.072716    3.628795   -0.237841
H    3.253965    4.622094   -0.646844
C    4.096881    2.942733    0.408350
H    5.082027    3.396761    0.508285
C    3.856905    1.670025    0.927201
H    4.654071    1.123546    1.432330
C    2.600541    1.090735    0.795084
H    2.419104    0.087761    1.186286
C   -2.623814   -3.293397    0.006468
C   -1.409423   -3.510750   -0.714062
H   -1.429828   -3.730423   -1.777815
C   -0.171470   -3.306986   -0.059348
H    0.734362   -3.359462   -0.659567
C   -0.081662   -2.944639    1.329899
C   -1.317915   -2.720021    2.004422
H   -1.313629   -2.343765    3.026466
C   -2.582592   -2.926313    1.370168
H   -3.500411   -2.702787    1.908832
H   -2.316754   -0.606216   -0.944716
C    2.428783   -0.287724   -2.131543
C    3.079494   -1.359129   -1.524906
C    3.153583    0.719346   -2.758752
C    4.465634   -1.405310   -1.524787
H    2.505649   -2.145192   -1.035080
C    4.543416    0.659084   -2.754227
H    2.635148    1.547603   -3.237924
C    5.219039   -0.393013   -2.131042
H    4.978380   -2.240750   -1.046183
H    5.116896    1.449059   -3.240267
C    6.714624   -0.419363   -2.080861
H    7.157594    0.072484   -2.955902
H    7.082674    0.111979   -1.190434
H    7.099826   -1.445289   -2.027063
H   -2.411909    0.891366    0.841579
H   -2.066338    0.120388    2.252495
C   -3.542512    0.445459   -1.394634
O   -3.517075    1.441599   -0.641717
H   -2.012801    5.464331   -1.867004
C   -2.118186    4.371492   -1.770321
O   -3.305963    4.051153   -1.293179
O   -1.246726    3.580317   -2.069588
H   -3.362658    3.055946   -1.187126
C   -4.491849   -0.694728   -1.039029
C    1.222495   -2.652861    1.960111
C    1.327549   -1.757354    3.035294
C    2.397207   -3.237786    1.471744
C    2.564290   -1.437501    3.581158
H    0.434658   -1.284785    3.444717
C    3.636847   -2.915219    2.017480
H    2.346256   -3.966912    0.663224
C    3.728179   -2.008550    3.068965
H    2.618178   -0.729371    4.407437
H    4.535358   -3.386665    1.621616
H    4.698078   -1.754403    3.493571
H   -3.579863   -3.350710   -0.511523
O   -4.945927   -0.592529    0.206289
H   -5.564853   -1.332093    0.368332
O   -4.815068   -1.565280   -1.820149
C   -3.129626    0.527401   -2.829999
H   -2.270214    1.199829   -2.924974
H   -2.887917   -0.452091   -3.254800
H   -3.971723    0.953749   -3.397037
86
TS2,3a-S Gsolv= -2555.941973 Hsolv= -2555.818111
Os   -1.182830   -1.770058    0.331049
O    0.182318   -1.513508   -2.647437
O   -0.182794    0.967263   -2.711922
S    0.456379   -0.193573   -2.056912
N    0.118649   -0.255196   -0.468462
C   -0.049460    1.079261    0.142014
H   -0.819705    1.653792   -0.404261
C   -0.570632    0.866065    1.566313
H    0.201353    0.326400    2.133060
N   -1.733024   -0.050828    1.485499
C   -0.870403    2.173349    2.250243
C    0.000194    2.663911    3.224637
H    0.859531    2.060926    3.525440
C   -0.212257    3.914429    3.797744
H    0.475863    4.286676    4.555449
C   -1.300175    4.688326    3.401718
H   -1.464272    5.668764    3.846632
C   -2.178739    4.202325    2.435810
H   -3.034774    4.797692    2.118069
C   -1.964513    2.951691    1.866458
H   -2.660957    2.583464    1.112508
C    1.233756    1.880075    0.202828
C    1.278784    3.201655   -0.238024
H    0.387125    3.650883   -0.678633
C    2.453746    3.943780   -0.124413
H    2.477564    4.974405   -0.476778
C    3.593060    3.371716    0.433795
H    4.510764    3.952173    0.521235
C    3.554446    2.049846    0.878709
H    4.441991    1.588559    1.313577
C    2.383027    1.311754    0.760788
H    2.358782    0.271734    1.089184
C   -2.167790   -3.734683    0.209105
C   -0.992653   -3.765278   -0.604482
H   -1.062418   -3.976588   -1.668119
C    0.247579   -3.382775   -0.041595
H    1.100979   -3.295825   -0.710292
C    0.390336   -3.024464    1.345301
C   -0.809477   -2.986408    2.112629
H   -0.784626   -2.622233    3.138475
C   -2.075649   -3.373751    1.570961
H   -2.971605   -3.296600    2.182220
H   -2.323793   -1.054492   -0.734924
C    2.214300    0.056669   -2.219975
C    3.077629   -0.924021   -1.737669
C    2.711514    1.213688   -2.809338
C    4.448382   -0.728519   -1.823927
H    2.682336   -1.830545   -1.279599
C    4.087893    1.393980   -2.894548
H    2.026832    1.969974   -3.188579
C    4.974249    0.436471   -2.394251
H    5.127806   -1.491888   -1.442531
H    4.484040    2.301277   -3.351886
C    6.451931    0.670527   -2.435050
H    6.744633    1.252284   -3.318217
H    6.778855    1.239327   -1.551668
H    7.012346   -0.272590   -2.439183
H   -2.535093    0.429540    1.050079
H   -2.026139   -0.298846    2.434386
C   -3.763602   -0.200674   -1.104654
O   -3.816136    0.794418   -0.357736
C   -3.213325   -0.033943   -2.526193
H   -3.093712    5.209236   -1.297859
C   -2.877711    4.128747   -1.264598
O   -3.955040    3.449606   -0.914284
O   -1.792590    3.649359   -1.518620
H   -3.760025    2.470204   -0.883666
C   -4.653619   -1.385158   -0.891386
H   -4.325799   -2.260202   -1.459964
H   -4.709932   -1.621267    0.177012
H   -5.660778   -1.102871   -1.235356
O   -2.993363   -0.951350   -3.287248
O   -3.051235    1.248510   -2.817276
H   -2.648286    1.319773   -3.705842
C    1.680726   -2.538974    1.878278
C    1.734840   -1.666213    2.976270
C    2.888173   -2.905601    1.270339
C    2.946110   -1.157549    3.427851
H    0.818380   -1.358326    3.479416
C    4.101846   -2.393122    1.721145
H    2.888754   -3.614019    0.442110
C    4.137441   -1.510828    2.796326
H    2.956486   -0.471409    4.274186
H    5.026107   -2.696741    1.231289
H    5.086314   -1.107589    3.146649
H   -3.140295   -3.943544   -0.230786
96
TS2,3b-R Gsolv= -2786.744598 Hsolv= -2786.611645
Os   -1.216644   -0.932261   -0.382820
O    0.836874   -1.195017   -2.932205
O    1.647720    1.166266   -2.707339
S    1.500276   -0.174172   -2.104993
N    0.761679   -0.119122   -0.659278
C    1.032269    1.123086    0.094411
H    0.731518    2.007468   -0.496628
C    0.149509    1.092430    1.343731
H    0.465683    0.244435    1.967130
N   -1.233364    0.783122    0.904822
C    0.266514    2.368318    2.135253
C    0.963926    2.379390    3.343734
H    1.365439    1.443720    3.738163
C    1.161732    3.571917    4.034603
H    1.709015    3.566972    4.976211
C    0.665136    4.767445    3.521590
H    0.825660    5.700835    4.059284
C   -0.038197    4.763933    2.318716
H   -0.432298    5.692130    1.904858
C   -0.238391    3.570675    1.633938
H   -0.794540    3.580390    0.696993
C    2.477813    1.279028    0.511921
C    3.177673    2.451642    0.232163
H    2.686206    3.244625   -0.335466
C    4.495502    2.605612    0.659941
H    5.034497    3.524421    0.431732
C    5.123212    1.587878    1.372240
H    6.153979    1.707243    1.703819
C    4.427090    0.413214    1.659254
H    4.911303   -0.392658    2.211756
C    3.113805    0.262892    1.231143
H    2.574244   -0.662927    1.437959
C   -2.809263   -2.256454   -1.107720
C   -1.570303   -2.776107   -1.578801
H   -1.388791   -2.878623   -2.644611
C   -0.521809   -2.996010   -0.658194
H    0.455909   -3.259161   -1.055567
C   -0.688820   -2.804432    0.753668
C   -1.944640   -2.275685    1.175289
H   -2.079663   -2.036397    2.229213
C   -3.045990   -2.045544    0.279056
H   -1.612921    0.290898   -1.529378
C    3.159458   -0.767462   -1.827779
C    3.337745   -2.021801   -1.248873
C    4.254023    0.009860   -2.188415
C    4.622162   -2.487304   -1.010711
H    2.476018   -2.623829   -0.961427
C    5.537108   -0.470153   -1.945986
H    4.102862    0.986128   -2.645386
C    5.741014   -1.715776   -1.347600
H    4.765330   -3.466734   -0.552419
H    6.399334    0.137799   -2.221821
C    7.122990   -2.199757   -1.038009
H    7.862907   -1.780903   -1.731349
H    7.422176   -1.897570   -0.023179
H    7.187673   -3.294275   -1.080638
H   -1.627489    1.591900    0.398836
H   -1.818765    0.650360    1.733121
C   -2.318215    1.720714   -2.030981
O   -2.047862    2.610692   -1.198171
C   -3.658327    1.000648   -1.890859
O   -4.246815    1.285360   -0.734091
O   -4.137586    0.290101   -2.750875
C   -1.690896    1.690454   -3.389393
H   -1.741043    0.700350   -3.853998
H   -2.234514    2.403174   -4.028578
H   -0.647088    2.016165   -3.313303
H    0.817901    5.986978   -1.376357
C    0.336548    5.012127   -1.557195
O   -0.962713    5.076897   -1.331531
O    0.933500    4.018830   -1.919899
H   -1.355149    4.165530   -1.459216
H   -5.095345    0.797941   -0.694765
C    0.453909   -2.963443    1.677005
C    0.542674   -2.220098    2.863464
C    1.509328   -3.827292    1.358317
C    1.659426   -2.316252    3.684466
H   -0.260780   -1.538717    3.144467
C    2.630415   -3.919240    2.178548
H    1.453307   -4.447775    0.464056
C    2.715092   -3.159343    3.341136
H    1.707842   -1.720533    4.595163
H    3.437243   -4.599498    1.909120
H    3.593107   -3.229026    3.981254
H   -3.565421   -1.962906   -1.833074
C   -4.339074   -1.503929    0.750075
C   -4.441534   -0.768489    1.938360
C   -5.500028   -1.694448   -0.012061
C   -5.656876   -0.227798    2.340204
H   -3.562990   -0.598083    2.559484
C   -6.716815   -1.151338    0.390818
H   -5.462403   -2.289691   -0.923380
C   -6.800088   -0.410097    1.566102
H   -5.707638    0.347398    3.263423
H   -7.604841   -1.316604   -0.217397
H   -7.750969    0.016569    1.880811
96
TS2,3b-S Gsolv= -2786.738932 Hsolv= -2786.605773
Os   -1.307023   -0.925992   -0.385912
O    0.713352   -0.994297   -2.990927
O    1.578896    1.319368   -2.570273
S    1.404529   -0.064652   -2.082829
N    0.670720   -0.111240   -0.636402
C    0.983496    1.052942    0.217964
H    0.709068    1.988447   -0.302840
C    0.109942    0.945717    1.467958
H    0.418134    0.049834    2.024670
N   -1.281410    0.688431    1.027158
C    0.248765    2.156225    2.352807
C    0.931827    2.062064    3.565709
H    1.314904    1.091963    3.889241
C    1.135093    3.193543    4.351451
H    1.670730    3.107310    5.295836
C    0.657786    4.431984    3.930113
H    0.821536    5.317674    4.542368
C   -0.031387    4.533091    2.723337
H   -0.411419    5.495909    2.381456
C   -0.235344    3.400757    1.942979
H   -0.780445    3.490647    1.003380
C    2.433826    1.119733    0.647740
C    3.184034    2.279275    0.459670
H    2.728615    3.137327   -0.038229
C    4.507059    2.342969    0.895427
H    5.084528    3.253148    0.737328
C    5.090217    1.247976    1.525935
H    6.124839    1.296957    1.863317
C    4.342364    0.087066    1.725141
H    4.787814   -0.779472    2.215420
C    3.024450    0.025758    1.289292
H    2.450045   -0.892248    1.430149
C   -2.891729   -2.202594   -1.222593
C   -1.643878   -2.695917   -1.692261
H   -1.437306   -2.742102   -2.757391
C   -0.618183   -2.973471   -0.758419
H    0.363774   -3.224965   -1.151362
C   -0.811913   -2.857114    0.656713
C   -2.076367   -2.338491    1.075404
H   -2.240328   -2.144095    2.134898
C   -3.156389   -2.059044    0.167307
H   -1.744537    0.366810   -1.415673
C    3.052063   -0.716173   -1.861846
C    3.209756   -2.008515   -1.364411
C    4.161348    0.058828   -2.179118
C    4.484996   -2.515195   -1.167342
H    2.341675   -2.610864   -1.100091
C    5.436253   -0.462378   -1.978051
H    4.029259    1.067080   -2.567349
C    5.618359   -1.747427   -1.463257
H    4.608767   -3.523529   -0.769791
H    6.308755    0.145550   -2.219237
C    6.989626   -2.282079   -1.192005
H    7.752493   -1.759224   -1.781725
H    7.252677   -2.155542   -0.131109
H    7.056043   -3.355305   -1.412142
H   -1.678183    1.539383    0.598795
H   -1.852512    0.492997    1.853229
C   -2.558955    1.837425   -1.759039
O   -2.272198    2.656714   -0.866703
C   -1.735416    1.825694   -3.050633
H    0.550418    6.256028   -0.838611
C    0.236478    5.210896   -0.993770
O   -1.077553    5.101968   -0.907405
O    1.006417    4.299425   -1.212768
H   -1.359776    4.154493   -1.044789
C   -3.921404    1.222892   -1.836079
H   -3.952910    0.344871   -2.487756
H   -4.269547    0.965518   -0.827570
H   -4.600681    1.985469   -2.247386
O   -1.856291    1.004293   -3.934595
O   -0.896404    2.850918   -3.078178
H   -0.358491    2.794984   -3.893496
C    0.318354   -3.043732    1.591221
C    0.364514   -2.373521    2.823506
C    1.407201   -3.853345    1.241711
C    1.470655   -2.483435    3.656981
H   -0.463731   -1.735158    3.131959
C    2.517323   -3.959786    2.075294
H    1.387144   -4.421930    0.312196
C    2.559017   -3.270071    3.283171
H    1.484048   -1.943510    4.603092
H    3.349376   -4.597986    1.780840
H    3.428082   -3.351139    3.934131
H   -3.636755   -1.880224   -1.947291
C   -4.461625   -1.538068    0.628345
C   -4.575828   -0.729970    1.767067
C   -5.622141   -1.828572   -0.099437
C   -5.807826   -0.215645    2.153239
H   -3.694108   -0.484469    2.358622
C   -6.854256   -1.310953    0.286056
H   -5.565352   -2.480568   -0.970644
C   -6.952169   -0.498402    1.411112
H   -5.871269    0.417956    3.036668
H   -7.743206   -1.550819   -0.295537
H   -7.915760   -0.090486    1.712173
76
TS2,3c-R Gsolv= -2325.141562 Hsolv= -2325.026431
Os    1.546160   -1.247777   -0.663727
O   -0.299288   -2.412880    1.777791
O   -1.052676   -0.133018    2.491443
S   -0.991690   -1.160391    1.431485
N   -0.371416   -0.582573    0.047442
C   -0.635117    0.855988   -0.162394
H   -0.250650    1.441580    0.691472
C    0.159615    1.296894   -1.394760
H   -0.224656    0.761305   -2.276102
N    1.555802    0.826399   -1.212894
C    0.049729    2.784502   -1.609202
C   -0.687120    3.294014   -2.678269
H   -1.140094    2.605518   -3.393205
C   -0.856022    4.668172   -2.829410
H   -1.433681    5.052214   -3.669131
C   -0.292592    5.547966   -1.909156
H   -0.429900    6.622101   -2.025284
C    0.447405    5.047524   -0.839723
H    0.893483    5.723023   -0.109590
C    0.617468    3.675726   -0.694819
H    1.199857    3.297493    0.144405
C   -2.100097    1.182609   -0.350920
C   -2.720896    2.138485    0.452333
H   -2.144047    2.633291    1.236294
C   -4.067505    2.448063    0.271095
H   -4.542392    3.192440    0.909166
C   -4.804730    1.803523   -0.717581
H   -5.858682    2.040804   -0.857182
C   -4.188797    0.851717   -1.530289
H   -4.761324    0.342135   -2.305057
C   -2.844936    0.546208   -1.348225
H   -2.368626   -0.213154   -1.971824
C    3.249150   -2.629958   -0.778553
C    2.116146   -3.350068   -0.275208
H    2.159307   -3.834119    0.697128
C    0.905453   -3.327819   -1.004079
H    0.021662   -3.792470   -0.572268
C    0.799772   -2.621747   -2.244757
C    1.923605   -1.907477   -2.722288
H    1.827294   -1.278834   -3.606310
C    3.163514   -1.926780   -2.002544
H    4.001037   -1.322258   -2.343793
H    4.160902   -2.576346   -0.185776
H   -0.157610   -2.551327   -2.756886
H    2.051918   -0.549703    0.835833
C   -2.680309   -1.618420    1.086456
C   -2.930357   -2.550917    0.080342
C   -3.724550   -1.061674    1.814187
C   -4.238807   -2.910167   -0.203715
H   -2.107012   -2.976227   -0.494366
C   -5.033487   -1.430481    1.516326
H   -3.516873   -0.337043    2.599306
C   -5.310645   -2.350309    0.503666
H   -4.440669   -3.635647   -0.992432
H   -5.856860   -0.990840    2.079954
C   -6.720516   -2.710344    0.153034
H   -7.412945   -2.477800    0.971228
H   -7.057609   -2.149935   -0.731562
H   -6.816161   -3.776790   -0.088817
H    2.024122    1.382932   -0.481758
H    2.078473    0.991015   -2.077373
C    2.929628    0.560721    1.765077
O    2.745966    1.705866    1.305519
C    4.164348   -0.206682    1.300328
O    4.729252    0.358862    0.237723
O    4.592283   -1.192769    1.863380
C    2.336635    0.120585    3.065684
H    2.326847   -0.968565    3.174055
H    2.950714    0.545561    3.874836
H    1.318872    0.515382    3.157948
H    0.093179    4.772075    3.170548
C    0.498646    3.805792    2.829480
O    1.783718    3.906258    2.545153
O   -0.162135    2.791472    2.734115
H    2.117476    3.023995    2.207349
H    5.518090   -0.165474   -0.006882
76
TS2,3c-S Gsolv= -2325.137562 Hsolv= -2325.023133
Os    1.424263   -1.417271   -0.802612
O   -0.311703   -2.192768    1.890729
O   -1.022982    0.147170    2.443347
S   -0.968017   -0.947716    1.454150
N   -0.305500   -0.469416    0.055927
C   -0.432151    0.977765   -0.202429
H    0.037812    1.550883    0.616631
C    0.352670    1.297013   -1.478177
H   -0.150504    0.821535   -2.333235
N    1.678279    0.635612   -1.377531
C    0.438051    2.786488   -1.693150
C   -0.282904    3.396125   -2.719858
H   -0.866374    2.778033   -3.404011
C   -0.274211    4.781305   -2.864341
H   -0.842317    5.244354   -3.669948
C    0.453717    5.572234   -1.979662
H    0.455741    6.655727   -2.089760
C    1.178860    4.971375   -0.952565
H    1.750856    5.578073   -0.250543
C    1.170993    3.588466   -0.813455
H    1.742530    3.132166   -0.004861
C   -1.864639    1.439114   -0.373524
C   -2.365188    2.511256    0.364373
H   -1.720226    3.005786    1.092625
C   -3.678951    2.940803    0.185911
H   -4.058440    3.776937    0.772247
C   -4.505321    2.300763   -0.732881
H   -5.533866    2.632750   -0.868798
C   -4.010430    1.231560   -1.478915
H   -4.652293    0.722584   -2.197661
C   -2.698608    0.807258   -1.301076
H   -2.317904   -0.040592   -1.874125
C    2.993374   -2.909685   -1.157132
C    1.940646   -3.513754   -0.389645
H    2.146777   -3.923955    0.597191
C    0.616245   -3.469140   -0.875582
H   -0.187481   -3.856933   -0.254041
C    0.310897   -2.827164   -2.121578
C    1.345280   -2.222953   -2.866131
H    1.111791   -1.658305   -3.766792
C    2.694223   -2.268357   -2.381214
H    3.479624   -1.738178   -2.916205
H    4.009769   -2.889960   -0.771944
H   -0.724138   -2.728321   -2.443088
H    2.179795   -0.808230    0.606053
C   -2.671689   -1.368206    1.119424
C   -2.961333   -2.368256    0.191104
C   -3.696075   -0.683768    1.761506
C   -4.283351   -2.670656   -0.095628
H   -2.158697   -2.898863   -0.319805
C   -5.019673   -0.995642    1.461469
H   -3.461794    0.097315    2.481996
C   -5.333713   -1.986377    0.530751
H   -4.513367   -3.450308   -0.822780
H   -5.824638   -0.454827    1.959904
C   -6.754186   -2.312554    0.189229
H   -7.459727   -1.753026    0.814911
H   -6.972753   -2.072596   -0.861086
H   -6.959568   -3.384158    0.317613
H    2.261185    1.126262   -0.683212
H    2.161811    0.730910   -2.274471
C    3.327108    0.163689    1.462794
O    3.135069    1.342361    1.119699
C    2.580762   -0.405844    2.670068
H    0.942955    4.805877    3.133904
C    1.072086    3.785303    2.737788
O    2.344643    3.544694    2.479458
O    0.157481    3.005688    2.570594
H    2.463830    2.624671    2.109524
O    1.760691    0.498455    3.182386
H    1.234958    0.085506    3.896224
O    2.731474   -1.532297    3.094819
C    4.542656   -0.588627    1.027639
H    5.388284   -0.220184    1.628492
H    4.447844   -1.666109    1.189536
H    4.755066   -0.375760   -0.026055
96
TS2,3d-R Gsolv= -2786.744962 Hsolv= -2786.611007
Os   -1.319713   -0.560598    0.597483
O   -0.531182   -1.543934   -2.433757
O    0.738202    0.549620   -2.988305
S    0.579346   -0.630976   -2.113612
N    0.469260   -0.217762   -0.550362
C    1.239391    0.988009   -0.185101
H    0.921365    1.848214   -0.800629
C    0.903913    1.314907    1.273351
H    1.290260    0.502201    1.904586
N   -0.570449    1.277399    1.416828
C    1.527313    2.616748    1.702539
C    2.623281    2.615178    2.565889
H    2.978742    1.667766    2.976558
C    3.270170    3.805470    2.888027
H    4.126149    3.790961    3.561415
C    2.827167    5.010217    2.348003
H    3.337995    5.939941    2.594728
C    1.728037    5.020936    1.491580
H    1.370370    5.956033    1.060402
C    1.081480    3.831369    1.175978
H    0.220456    3.851559    0.509227
C    2.738799    0.824101   -0.309165
C    3.503816    1.771460   -0.987629
H    3.005059    2.610841   -1.476517
C    4.890954    1.646082   -1.049618
H    5.478129    2.391753   -1.584435
C    5.523773    0.568873   -0.435909
H    6.607195    0.467812   -0.488454
C    4.763301   -0.383411    0.244044
H    5.247386   -1.235954    0.722560
C    3.381762   -0.250988    0.310633
H    2.785181   -1.007037    0.825129
C   -3.212125   -1.753624    0.722166
C   -2.203341   -2.550317    0.101700
H   -2.366253   -2.985734   -0.879690
C   -0.938437   -2.709137    0.717813
H   -0.175519   -3.231017    0.147437
C   -0.621166   -2.177119    2.005218
C   -1.642323   -1.354479    2.584322
H   -1.440124   -0.810100    3.505596
C   -2.929049   -1.173802    1.991862
H   -3.643550   -0.509458    2.471804
H   -2.032585    0.569753   -0.524302
C    2.080257   -1.577069   -2.311400
C    2.195611   -2.807847   -1.670387
C    3.141389   -1.061900   -3.048333
C    3.392049   -3.507626   -1.740929
H    1.356349   -3.222441   -1.114496
C    4.333861   -1.773325   -3.112519
H    3.039730   -0.103406   -3.553402
C    4.483741   -2.994781   -2.450133
H    3.485096   -4.469015   -1.234318
H    5.171711   -1.367300   -3.680672
C    5.795876   -3.714035   -2.468967
H    6.307590   -3.596037   -3.432630
H    6.468710   -3.310944   -1.696952
H    5.674819   -4.785774   -2.268935
H   -0.991927    2.081051    0.925202
H   -0.812294    1.381826    2.405957
C   -2.506260    2.076121   -1.060404
O   -1.772122    2.942884   -0.532370
H    1.226198    5.586128   -2.492228
C    0.610179    4.705894   -2.246666
O   -0.493677    5.063580   -1.616292
O    0.915797    3.565063   -2.528036
H   -1.008070    4.240893   -1.372071
C   -3.869277    1.850157   -0.416357
C    0.745392   -2.287808    2.559208
C    1.209130   -1.408782    3.550429
C    1.642279   -3.244276    2.060951
C    2.521993   -1.467911    4.003227
H    0.549131   -0.648288    3.967322
C    2.958556   -3.297222    2.509323
H    1.313825   -3.973672    1.321667
C    3.408650   -2.405503    3.478238
H    2.854535   -0.769570    4.770224
H    3.633170   -4.047709    2.098740
H    4.438912   -2.445387    3.828153
C   -4.499392   -1.526874    0.030735
C   -5.669842   -1.306828    0.763656
C   -4.573081   -1.558607   -1.367944
C   -6.887229   -1.128187    0.113689
H   -5.636403   -1.301767    1.852698
C   -5.790484   -1.388976   -2.014257
H   -3.664520   -1.689905   -1.957006
C   -6.951901   -1.171972   -1.275549
H   -7.790657   -0.963610    0.698985
H   -5.830476   -1.413227   -3.102221
H   -7.905609   -1.036065   -1.783297
O   -4.859933    1.566565   -1.053932
O   -3.854699    2.073941    0.894247
H   -4.762563    1.949581    1.236044
C   -2.407712    1.757268   -2.518680
H   -1.352665    1.741039   -2.816053
H   -2.883605    0.804949   -2.776912
H   -2.916336    2.560663   -3.073667
96
TS2,3d-S Gsolv= -2786.743223 Hsolv= -2786.609640
Os   -1.388782   -0.582980    0.671420
O   -0.729496   -1.306947   -2.458380
O    0.558004    0.808383   -2.862983
S    0.411693   -0.448014   -2.100322
N    0.368539   -0.182002   -0.501235
C    1.190529    0.958052   -0.047215
H    0.883242    1.887752   -0.561426
C    0.912317    1.142358    1.448061
H    1.282432    0.251654    1.975353
N   -0.557736    1.142868    1.636942
C    1.599512    2.364127    1.997458
C    2.725359    2.222019    2.809985
H    3.058245    1.220483    3.090753
C    3.427771    3.341798    3.246804
H    4.306097    3.217222    3.878681
C    3.010278    4.617022    2.874458
H    3.563116    5.492880    3.211179
C    1.881391    4.767833    2.071796
H    1.543831    5.760765    1.774764
C    1.179879    3.647590    1.639979
H    0.296072    3.779139    1.016234
C    2.679649    0.751766   -0.231504
C    3.471452    1.735531   -0.821748
H    3.001331    2.644058   -1.202033
C    4.850282    1.559880   -0.932764
H    5.457959    2.334993   -1.398445
C    5.448595    0.397054   -0.456567
H    6.525146    0.257110   -0.548157
C    4.661619   -0.590908    0.136379
H    5.119144   -1.509250    0.506971
C    3.288865   -0.410176    0.251834
H    2.672112   -1.192761    0.698403
C   -3.319849   -1.736571    0.760248
C   -2.360525   -2.489057    0.019058
H   -2.578395   -2.816576   -0.993026
C   -1.078840   -2.745282    0.562345
H   -0.355267   -3.230684   -0.086329
C   -0.697328   -2.356645    1.882937
C   -1.664447   -1.562745    2.580639
H   -1.407881   -1.119124    3.541584
C   -2.967567   -1.288368    2.064471
H   -3.643732   -0.658444    2.637116
H   -2.098011    0.669886   -0.299353
C    1.881454   -1.398493   -2.450433
C    1.982665   -2.698163   -1.961566
C    2.935120   -0.823822   -3.154207
C    3.159053   -3.411194   -2.149498
H    1.147990   -3.157354   -1.434738
C    4.106308   -1.548553   -3.336879
H    2.844569    0.189333   -3.540725
C    4.243097   -2.842984   -2.826491
H    3.241551   -4.426801   -1.760725
H    4.938911   -1.096973   -3.877873
C    5.536711   -3.581056   -2.972255
H    5.967226   -3.447736   -3.973257
H    6.279591   -3.204422   -2.252940
H    5.415085   -4.655314   -2.787962
H   -0.962167    2.005896    1.241271
H   -0.763764    1.157278    2.639534
C   -2.621545    2.244149   -0.608646
O   -1.831918    3.040616   -0.058520
C   -2.443001    1.959567   -2.104770
H    1.231126    5.957820   -1.722695
C    0.710232    4.997901   -1.573308
O   -0.463373    5.188019   -0.998097
O    1.167922    3.923144   -1.901806
H   -0.921068    4.312820   -0.850995
C   -3.998746    2.037415   -0.055696
H   -4.525459    1.201347   -0.523503
H   -3.946150    1.894885    1.030068
H   -4.564959    2.961018   -0.251714
O   -3.055134    1.117448   -2.726855
O   -1.558097    2.792126   -2.634045
H   -1.433509    2.560007   -3.576191
C    0.681865   -2.569449    2.371307
C    1.213542   -1.810988    3.425968
C    1.521670   -3.505487    1.750087
C    2.536337   -1.966165    3.824025
H    0.600550   -1.068228    3.936166
C    2.847905   -3.653923    2.143815
H    1.139361   -4.145246    0.955903
C    3.365353   -2.881639    3.179330
H    2.922224   -1.360131    4.642853
H    3.476786   -4.385373    1.637339
H    4.403416   -2.996482    3.487163
C   -4.622142   -1.396854    0.149944
C   -5.755053   -1.204563    0.946006
C   -4.736593   -1.248408   -1.237689
C   -6.973380   -0.861786    0.367821
H   -5.690834   -1.339104    2.025273
C   -5.952396   -0.903075   -1.813232
H   -3.853653   -1.346905   -1.868989
C   -7.075336   -0.706904   -1.011646
H   -7.847709   -0.717390    1.000604
H   -6.018085   -0.771094   -2.892355
H   -8.028013   -0.432663   -1.462229
95
TS2,3e-R Gsolv= -2673.713908 Hsolv= -2673.583117
Os   -1.579406   -0.660442    0.425295
O   -0.566299   -1.452605   -2.616324
O    0.663252    0.705227   -2.995932
S    0.484804   -0.516538   -2.182710
N    0.249741   -0.175139   -0.615909
C    0.946204    1.039321   -0.144527
H    0.633855    1.918559   -0.734767
C    0.508936    1.280299    1.303650
H    0.894473    0.454009    1.916801
N   -0.967585    1.171741    1.357673
C    1.043296    2.584302    1.835533
C    2.070899    2.583304    2.779559
H    2.439293    1.631067    3.167071
C    2.632803    3.780829    3.214382
H    3.435111    3.766111    3.950893
C    2.173196    4.993135    2.706416
H    2.616297    5.929479    3.042637
C    1.143444    5.003054    1.767721
H    0.774973    5.945039    1.361697
C    0.581869    3.805899    1.338288
H   -0.224834    3.827316    0.606317
C    2.456595    0.941028   -0.167811
C    3.228285    1.958432   -0.726709
H    2.731646    2.802561   -1.209233
C    4.620193    1.897216   -0.677222
H    5.212780    2.697841   -1.118434
C    5.251598    0.815543   -0.069901
H    6.339254    0.766457   -0.033046
C    4.484708   -0.207753    0.488570
H    4.969738   -1.062984    0.961053
C    3.097651   -0.140352    0.442573
H    2.495595   -0.948841    0.861619
C   -3.405992   -1.966907    0.401072
C   -2.327124   -2.676051   -0.195507
H   -2.404675   -3.049990   -1.212264
C   -1.087088   -2.786404    0.482976
H   -0.258833   -3.232756   -0.059208
C   -0.872994   -2.290878    1.806627
C   -1.965779   -1.547146    2.360286
H   -1.840798   -1.030059    3.310688
C   -3.224131   -1.417011    1.699935
H   -4.018624   -0.831031    2.159171
H   -2.281761    0.482638   -0.695608
C    2.031152   -1.400220   -2.319247
C    2.138800   -2.673229   -1.765887
C    3.133573   -0.793245   -2.912725
C    3.366785   -3.321110   -1.770435
H    1.266437   -3.165331   -1.339300
C    4.356215   -1.453519   -2.914184
H    3.038332    0.196396   -3.354747
C    4.497168   -2.715192   -2.328993
H    3.452991   -4.315306   -1.330355
H    5.224812   -0.975192   -3.368698
C    5.836676   -3.380397   -2.274022
H    6.405241   -3.220169   -3.199148
H    6.440507   -2.966812   -1.452162
H    5.748092   -4.460369   -2.104092
H   -1.397243    1.977498    0.876323
H   -1.268609    1.222291    2.334680
C   -2.772735    1.988736   -1.214674
O   -2.126110    2.864886   -0.595960
C   -4.153977    1.637352   -0.677938
O   -4.262600    1.885225    0.623680
O   -5.054725    1.224667   -1.377636
C   -2.550944    1.751407   -2.674553
H   -2.954637    0.794270   -3.020294
H   -3.058171    2.559750   -3.223945
H   -1.477985    1.804244   -2.890906
H    0.818546    5.734164   -2.301289
C    0.259445    4.806501   -2.097042
O   -0.916671    5.072825   -1.560107
O    0.681204    3.694811   -2.343135
H   -1.383089    4.211725   -1.351990
H   -5.175912    1.674858    0.902112
C   -4.731915   -1.819597   -0.296415
H   -5.152171   -0.845529    0.000352
C   -4.636970   -1.869829   -1.814442
H   -5.588445   -1.552041   -2.260300
H   -3.843358   -1.215109   -2.202086
H   -4.435276   -2.891247   -2.168314
C   -5.664422   -2.916403    0.217108
H   -5.805050   -2.857020    1.304862
H   -6.650659   -2.833711   -0.259307
H   -5.257303   -3.910792   -0.019510
C    0.461048   -2.365600    2.440221
C    0.827729   -1.505350    3.486967
C    1.422984   -3.271978    1.970531
C    2.109729   -1.535688    4.023524
H    0.114910   -0.781859    3.882411
C    2.708536   -3.295375    2.502345
H    1.169886   -3.985877    1.187876
C    3.061853   -2.423885    3.528065
H    2.366102   -0.853912    4.833478
H    3.435306   -4.006983    2.112149
H    4.067958   -2.441058    3.943981
95
TS2,3e-S Gsolv= -2673.710286 Hsolv= -2673.578748
Os   -1.684248   -0.611893    0.505109
O   -0.759069   -1.227119   -2.605914
O    0.525267    0.917561   -2.826194
S    0.334582   -0.367765   -2.121925
N    0.156395   -0.162316   -0.524444
C    0.927334    0.972773    0.022132
H    0.652786    1.905589   -0.501642
C    0.525141    1.127116    1.491253
H    0.863537    0.231717    2.031094
N   -0.955369    1.105495    1.562816
C    1.142449    2.348445    2.119487
C    2.178041    2.211873    3.044596
H    2.499311    1.211827    3.343354
C    2.804364    3.336576    3.575274
H    3.611666    3.216668    4.296498
C    2.401610    4.610715    3.183526
H    2.894506    5.490244    3.595359
C    1.364136    4.755620    2.264754
H    1.038791    5.747244    1.949934
C    0.738839    3.630450    1.739572
H   -0.075102    3.754428    1.026200
C    2.429351    0.788654   -0.045858
C    3.245452    1.778797   -0.590647
H    2.789370    2.674116   -1.016458
C    4.631443    1.627512   -0.598560
H    5.257633    2.407189   -1.030936
C    5.213856    0.484425   -0.059686
H    6.296636    0.364832   -0.067738
C    4.403383   -0.509146    0.490338
H    4.849706   -1.412835    0.907399
C    3.022131   -0.356207    0.496514
H    2.391048   -1.145682    0.909964
C   -3.605269   -1.792371    0.459159
C   -2.604460   -2.497151   -0.267682
H   -2.756863   -2.757846   -1.311030
C   -1.346688   -2.762118    0.327948
H   -0.584316   -3.210846   -0.303357
C   -1.037792   -2.421804    1.683008
C   -2.042478   -1.662045    2.363428
H   -1.837074   -1.255940    3.352850
C   -3.320306   -1.386472    1.789336
H   -4.052262   -0.805141    2.347886
H   -2.341824    0.656933   -0.497212
C    1.842940   -1.288958   -2.379660
C    1.958506   -2.565262   -1.833811
C    2.896036   -0.729591   -3.095138
C    3.143626   -3.270331   -1.982692
H    1.133278   -3.004445   -1.275810
C    4.076516   -1.449882   -3.244723
H    2.797170    0.267001   -3.521081
C    4.224399   -2.719932   -2.681392
H    3.237437   -4.265156   -1.544905
H    4.906269   -1.011877   -3.800531
C    5.523606   -3.455434   -2.784642
H    6.051672   -3.215819   -3.716124
H    6.191325   -3.178765   -1.954740
H    5.379656   -4.541950   -2.736100
H   -1.340843    1.971231    1.154456
H   -1.236728    1.098442    2.546898
C   -2.847017    2.236088   -0.825155
O   -2.141450    3.029966   -0.167370
C   -2.504133    2.012009   -2.302214
H    0.983585    6.070830   -1.528231
C    0.489252    5.091169   -1.423937
O   -0.735245    5.235661   -0.949190
O    1.014081    4.035838   -1.710987
H   -1.177154    4.346164   -0.853001
C   -4.274550    1.992264   -0.440771
H   -4.729902    1.169324   -0.998154
H   -4.342972    1.809375    0.637720
H   -4.831482    2.914449   -0.667480
O   -3.024849    1.181870   -3.016978
O   -1.595831    2.887391   -2.706043
H   -1.367618    2.696717   -3.638150
C   -4.964637   -1.522727   -0.129701
H   -5.305818   -0.552334    0.264484
C   -4.983072   -1.480207   -1.650765
H   -5.951779   -1.100558   -2.002309
H   -4.194097   -0.836796   -2.064921
H   -4.856253   -2.485953   -2.076989
C   -5.920261   -2.601672    0.380860
H   -5.984175   -2.606374    1.477268
H   -6.930025   -2.437838   -0.019195
H   -5.585912   -3.597961    0.055019
C    0.312403   -2.651308    2.240114
C    0.786020   -1.923912    3.343695
C    1.180241   -3.580264    1.648196
C    2.080032   -2.102909    3.818237
H    0.149798   -1.188346    3.835541
C    2.478852   -3.752154    2.118100
H    0.840389   -4.194986    0.815568
C    2.938109   -3.012213    3.203554
H    2.420284   -1.521534    4.674326
H    3.130782   -4.478175    1.633626
H    3.953676   -3.146726    3.572558
