67
10 Gsolv= -1365.6372633
Rh    0.821937   -0.377371    0.339070
C   -1.284455   -1.037140   -1.534324
C   -2.323339   -0.872830   -0.591044
C   -1.397635   -2.104416   -2.437411
C   -3.411223   -1.748050   -0.561703
C   -2.475905   -2.981060   -2.396612
H   -0.618784   -2.236657   -3.187893
C   -3.488012   -2.809238   -1.455359
H   -4.186077   -1.617002    0.191463
H   -2.528586   -3.802156   -3.108456
H   -4.328767   -3.496853   -1.415000
O   -1.080680    0.265683    1.103197
C   -2.171094    0.149304    0.469160
C   -4.428475    1.137444    0.008080
C   -3.039341    1.983698    1.819726
C   -4.785588    2.583547    0.311160
H   -5.210625    0.456474    0.369746
H   -4.248140    0.931064   -1.051200
C   -4.364648    2.729495    1.768940
H   -2.193093    2.631067    1.548819
H   -2.816756    1.527682    2.789739
H   -4.190753    3.253187   -0.324748
H   -5.844472    2.792609    0.135601
H   -4.263028    3.768555    2.093772
H   -5.098705    2.239626    2.421690
N   -3.190228    0.944311    0.785668
C    2.877264   -0.958582    0.194871
C    2.667793   -0.604676    1.601603
C    2.044630   -2.069396   -0.113777
C    1.675029   -1.437854    2.132016
C    1.214351   -2.301197    1.051630
C    3.893699   -0.326314   -0.686382
H    3.704281   -0.546702   -1.742395
H    3.907198    0.764015   -0.564146
H    4.898237   -0.696589   -0.438997
C    3.387910    0.502767    2.280214
H    3.400589    1.406948    1.658240
H    2.939159    0.753915    3.245645
H    4.435341    0.221508    2.454211
C    1.088470   -1.419020    3.498133
H    1.402050   -0.534495    4.061193
H   -0.007414   -1.422008    3.456718
H    1.394162   -2.307489    4.066146
C    0.167213   -3.343780    1.189638
H    0.591732   -4.243060    1.657797
H   -0.654132   -2.997889    1.828108
H   -0.246747   -3.634422    0.218043
C    2.022141   -2.862613   -1.369034
H    1.008982   -3.200026   -1.615607
H    2.410436   -2.290908   -2.218272
H    2.648340   -3.757477   -1.256292
C   -0.097515   -0.149740   -1.551235
H    0.614541   -0.496702   -2.313283
C   -0.375832    1.344393   -1.776075
H   -1.209467    1.695666   -1.150622
H   -0.696441    1.490105   -2.820682
C    0.842241    2.190360   -1.499690
C    1.859108    2.297244   -2.453737
C    1.011332    2.831793   -0.266099
C    3.017416    3.017999   -2.182115
H    1.731564    1.811402   -3.421719
C    2.172426    3.553435    0.009234
H    0.215486    2.773788    0.478100
C    3.180074    3.645091   -0.946879
H    3.795415    3.097289   -2.938718
H    2.283165    4.053345    0.969563
H    4.082948    4.214277   -0.737560
77
11 Gsolv= -1762.0605377 
Rh   -1.303812   -0.495019   -0.116693
C    1.437759   -1.452552   -0.206789
C    1.777560   -0.729291   -1.370015
C    1.983404   -2.736524   -0.068195
C    2.597545   -1.290149   -2.352449
C    2.795314   -3.295141   -1.049153
H    1.769258   -3.297627    0.841068
C    3.100542   -2.576194   -2.202317
H    2.817699   -0.725126   -3.256374
H    3.198793   -4.295680   -0.908525
H    3.727186   -3.011393   -2.976468
O   -0.074689    0.776210   -1.358409
C    1.154515    0.595152   -1.582296
C    3.344020    1.705900   -2.149512
C    1.258264    2.958065   -2.140843
C    3.619754    3.170775   -1.852408
H    3.646092    1.451683   -3.174912
H    3.830489    1.007944   -1.460874
C    2.425929    3.868089   -2.495505
H    0.800904    3.219646   -1.175290
H    0.460249    2.943364   -2.890450
H    3.614894    3.335168   -0.765306
H    4.585784    3.499343   -2.245762
H    2.271859    4.890499   -2.139654
H    2.558227    3.905214   -3.584494
N    1.879115    1.626698   -2.019430
C   -1.990187   -2.559889   -0.096928
C   -2.939510   -1.712520    0.556159
C   -1.848355   -2.083055   -1.439471
C   -3.505107   -0.808177   -0.442957
C   -2.837391   -1.028595   -1.656514
C   -1.315974   -3.737925    0.505653
H   -0.383193   -3.981774   -0.012480
H   -1.092350   -3.582688    1.567345
H   -1.974157   -4.614268    0.435491
C   -3.447439   -1.885740    1.943808
H   -2.661808   -2.241692    2.620039
H   -3.855432   -0.952809    2.346798
H   -4.256961   -2.628750    1.959362
C   -4.574424    0.189047   -0.166810
H   -4.450196    0.658492    0.817094
H   -4.598459    0.980114   -0.923322
H   -5.557658   -0.299776   -0.161259
C   -3.014224   -0.298827   -2.939352
H   -3.504395   -0.937267   -3.686245
H   -3.623854    0.601273   -2.810783
H   -2.046701    0.005863   -3.355510
C   -0.996925   -2.672789   -2.506379
H   -0.652206   -1.909255   -3.212985
H   -0.118776   -3.178762   -2.090903
H   -1.571975   -3.412768   -3.080009
C    0.563726   -0.877262    0.854407
H    0.370929   -1.654388    1.609142
C    1.176400    0.345195    1.558423
H    0.528298    0.625185    2.398374
H    1.207267    1.219564    0.891160
C   -2.482638    3.416652    0.914746
N   -1.638814    1.342425    0.993947
O   -1.932900    2.441952    0.162119
O   -2.518409    2.948107    2.201979
O   -2.861433    4.479353    0.543801
C   -2.004108    1.702757    2.178314
C   -1.915834    0.945028    3.428751
H   -1.270718    1.481928    4.133788
H   -2.911215    0.862699    3.879201
H   -1.509706   -0.052031    3.243018
C    2.563389    0.080108    2.086352
C    2.765292   -0.830662    3.128307
C    3.677290    0.712325    1.531081
C    4.045566   -1.105701    3.596630
H    1.903760   -1.327131    3.577168
C    4.961963    0.440983    1.996316
H    3.528103    1.437983    0.729100
C    5.149985   -0.472374    3.029044
H    4.183709   -1.815255    4.410124
H    5.816893    0.946457    1.551555
H    6.151640   -0.687225    3.394829
74
12 Gsolv= -1573.4855795 
Rh    1.490088    0.126505   -0.137150
C   -1.100440   -0.496240    1.208712
C   -1.532912    0.844766    1.231732
C   -1.488615   -1.330069    2.264517
C   -2.278911    1.329064    2.308143
C   -2.245212   -0.847651    3.325851
H   -1.208224   -2.381895    2.231286
C   -2.627372    0.490325    3.359690
H   -2.567418    2.377371    2.336847
H   -2.536817   -1.519695    4.129379
H   -3.200057    0.879434    4.197365
O    0.058297    1.739289   -0.320595
C   -1.120799    1.749991    0.133114
C   -3.451125    2.659264   -0.197241
C   -1.587929    3.427314   -1.560301
C   -3.956325    3.128525   -1.551427
H   -3.687270    3.395649    0.582841
H   -3.835957    1.684701    0.117348
C   -2.877880    4.117385   -1.978979
H   -1.196796    2.762767   -2.343713
H   -0.784781    4.114008   -1.274668
H   -3.991887    2.280248   -2.249262
H   -4.956289    3.566645   -1.489794
H   -2.890811    4.343202   -3.048636
H   -2.997516    5.061100   -1.431521
N   -1.993024    2.599653   -0.406594
C    2.327043   -1.066431    1.598339
C    3.242046   -1.016355    0.480064
C    2.096539    0.261755    2.045098
C    3.674027    0.350044    0.331914
C    2.911181    1.143006    1.241754
C    1.836794   -2.321138    2.217364
H    0.983023   -2.152052    2.878401
H    1.564448   -3.075097    1.470109
H    2.646895   -2.751505    2.821812
C    3.827953   -2.192641   -0.214422
H    3.108439   -3.014804   -0.292046
H    4.176249   -1.935437   -1.221065
H    4.695083   -2.563569    0.348905
C    4.727346    0.826720   -0.594336
H    4.609657    0.404175   -1.598371
H    4.728365    1.917152   -0.677687
H    5.707361    0.512690   -0.209376
C    2.982608    2.617864    1.399432
H    3.761251    2.881681    2.127696
H    3.224342    3.114939    0.454559
H    2.035032    3.023069    1.768321
C    1.292537    0.703390    3.215020
H    0.722544    1.611653    2.988416
H    0.590125   -0.066922    3.545640
H    1.959459    0.938453    4.055089
C   -0.336681   -1.060698    0.065379
H    0.035965   -2.064751    0.301414
C   -1.142527   -1.108552   -1.243856
H   -0.526115   -1.568396   -2.023600
H   -1.395364   -0.100523   -1.598687
N    1.421497    0.042718   -1.987310
C    2.285283   -0.575219   -2.832330
O    3.246751    0.027024   -3.318295
C    1.924756   -1.986501   -3.224703
H    2.811616   -2.466227   -3.650559
H    1.551939   -2.572940   -2.376740
H    1.140718   -1.963669   -3.990818
C   -2.400241   -1.912525   -1.042435
C   -2.327387   -3.301604   -0.899496
C   -3.649169   -1.293963   -0.955956
C   -3.474893   -4.053825   -0.671980
H   -1.357337   -3.795103   -0.975418
C   -4.800304   -2.042932   -0.730596
H   -3.715828   -0.212084   -1.080616
C   -4.715079   -3.424966   -0.584174
H   -3.403262   -5.134404   -0.567544
H   -5.766615   -1.546661   -0.671397
H   -5.613684   -4.011676   -0.407070
74
13 Gsolv= -1573.5681154 
Rh    1.291782   -0.448258   -0.311982
C   -0.674589    0.846453    1.881263
C   -0.231262    2.004524    1.220084
C   -0.437179    0.753582    3.254847
C    0.418579    3.025177    1.921904
C    0.225566    1.758182    3.951692
H   -0.786416   -0.131571    3.786514
C    0.656238    2.901451    3.284873
H    0.751705    3.912672    1.385121
H    0.397187    1.651305    5.020195
H    1.169396    3.694619    3.822427
O    0.185363    1.256747   -1.007735
C   -0.341937    2.123001   -0.254579
C   -1.839158    4.117547   -0.071619
C   -1.129279    3.281496   -2.249263
C   -2.839654    4.523187   -1.141906
H   -1.238475    4.976642    0.255901
H   -2.287780    3.648877    0.809277
C   -1.989735    4.526713   -2.408086
H   -1.629018    2.381911   -2.635480
H   -0.144447    3.350129   -2.723665
H   -3.628418    3.762344   -1.216772
H   -3.309142    5.486508   -0.924920
H   -2.577560    4.503804   -3.329542
H   -1.355684    5.422379   -2.431347
N   -0.984471    3.152753   -0.788455
C    2.971854   -1.683196    0.221910
C    2.700475   -1.852263   -1.165941
C    3.264858   -0.280420    0.431083
C    2.822158   -0.552330   -1.813532
C    3.212313    0.400648   -0.835921
C    3.042483   -2.726512    1.276562
H    2.574900   -2.377514    2.204877
H    2.531677   -3.640590    0.969067
H    4.092366   -2.956486    1.501454
C    2.390862   -3.102823   -1.896152
H    2.274737   -3.951575   -1.221981
H    1.465175   -2.999570   -2.474657
H    3.201008   -3.310119   -2.608960
C    2.558699   -0.311659   -3.253492
H    1.712554   -0.915483   -3.600849
H    2.338159    0.740504   -3.457240
H    3.434110   -0.596735   -3.852413
C    3.442049    1.854527   -1.041153
H    4.517826    2.057829   -1.117626
H    2.966342    2.216086   -1.957533
H    3.057074    2.444189   -0.201416
C    3.572361    0.340200    1.740615
H    3.272339    1.393275    1.770310
H    3.074699   -0.190482    2.559429
H    4.654710    0.297555    1.927013
C   -1.361851   -0.320072    1.196179
H   -1.892094   -0.844084    2.002496
C   -2.457103    0.073106    0.179350
H   -2.007863    0.493553   -0.726033
H   -3.083362    0.852499    0.638961
N   -0.353655   -1.225009    0.626382
C   -0.434241   -2.574906    0.851130
O    0.283104   -3.365089    0.232797
C   -1.399363   -3.125821    1.879939
H   -1.219915   -4.199854    1.962482
H   -1.256382   -2.665330    2.865446
H   -2.444692   -2.968032    1.588991
C   -3.306439   -1.102933   -0.207896
C   -4.442891   -1.434497    0.534763
C   -2.943237   -1.922359   -1.280112
C   -5.193812   -2.563927    0.222736
H   -4.734707   -0.798274    1.371097
C   -3.688267   -3.056308   -1.592075
H   -2.060949   -1.668178   -1.869616
C   -4.813994   -3.381431   -0.839527
H   -6.077803   -2.806789    0.808820
H   -3.391206   -3.686108   -2.428168
H   -5.398121   -4.265797   -1.084523
77
14 Gsolv= -1762.0468983 
Rh   -0.327417   -0.788141   -0.417862
C    2.604581   -0.557521    1.442894
C    3.029557    0.027119    0.240346
C    3.486829   -1.445738    2.072005
C    4.290784   -0.271785   -0.291645
C    4.730816   -1.754999    1.538713
H    3.177195   -1.898760    3.014057
C    5.139018   -1.166576    0.344220
H    4.596741    0.204407   -1.223096
H    5.383777   -2.453499    2.057058
H    6.110444   -1.398114   -0.085243
O    1.215183    0.562076   -1.260076
C    2.194596    0.959466   -0.572322
C    3.564649    2.887258    0.241774
C    1.767723    3.224951   -1.368936
C    3.048630    4.314887    0.328217
H    4.548446    2.844042   -0.245155
H    3.631283    2.377627    1.207540
C    2.461860    4.544714   -1.060377
H    0.729505    3.201699   -1.002485
H    1.754113    2.966856   -2.433291
H    2.258158    4.375068    1.088835
H    3.836414    5.024739    0.594554
H    1.773446    5.392819   -1.109190
H    3.268674    4.720895   -1.783181
N    2.553517    2.238171   -0.611260
C    0.561267   -2.718855   -0.837183
C   -0.296343   -2.866562    0.295075
C   -0.250760   -2.384414   -1.999256
C   -1.611960   -2.474721   -0.119356
C   -1.575931   -2.245024   -1.564075
C    2.001429   -3.074676   -0.914212
H    2.545389   -2.410105   -1.594323
H    2.487892   -3.043768    0.065455
H    2.100170   -4.095725   -1.309415
C    0.091667   -3.436517    1.610991
H    1.116261   -3.167326    1.890274
H   -0.585181   -3.123268    2.412232
H    0.047848   -4.533153    1.557804
C   -2.852812   -2.540700    0.698230
H   -2.632227   -2.462538    1.767656
H   -3.551325   -1.736024    0.442992
H   -3.370210   -3.495059    0.527939
C   -2.763605   -1.895464   -2.388600
H   -3.312906   -2.807489   -2.657792
H   -3.467610   -1.255627   -1.843911
H   -2.485397   -1.390706   -3.320131
C    0.296144   -2.186363   -3.368578
H   -0.444245   -1.747111   -4.044654
H    1.174267   -1.528850   -3.350504
H    0.617532   -3.143122   -3.801464
C    1.314151   -0.246105    2.159673
H    1.563234    0.449459    2.984152
H    0.991464   -1.164835    2.668894
C    0.158766    0.347070    1.372306
H    0.471215    1.302981    0.926053
C   -1.972719    1.514053   -1.949759
C   -3.832235    1.608322   -0.808424
N   -1.751454    0.786036   -0.905541
O   -2.951109    0.811601   -0.171944
O   -3.209970    2.049253   -1.947713
O   -4.934103    1.879971   -0.458385
C   -1.085469    1.755443   -3.088936
H   -0.970742    2.832775   -3.249639
H   -0.111546    1.296236   -2.902937
H   -1.542392    1.330506   -3.990608
C   -1.021380    0.656203    2.225478
C   -1.615655    1.926293    2.158959
C   -1.579029   -0.269286    3.119925
C   -2.739471    2.245336    2.911376
H   -1.189642    2.670595    1.482832
C   -2.705293    0.043482    3.873726
H   -1.128955   -1.256252    3.221383
C   -3.298380    1.299564    3.768067
H   -3.180223    3.237403    2.831409
H   -3.120451   -0.699051    4.552990
H   -4.179646    1.542846    4.357367
74
15 Gsolv= -1573.4722361 
 Rh    0.711968   -0.817528   -0.376903
 C   -1.915618    2.325877   -1.021371
 C   -2.814875    1.274595   -0.739924
 C   -2.437631    3.603865   -1.222559
 C   -4.192118    1.528381   -0.749665
 C   -3.806013    3.849961   -1.200783
 H   -1.748129    4.424296   -1.414947
 C   -4.691461    2.802425   -0.979796
 H   -4.889306    0.707597   -0.607408
 H   -4.176941    4.858075   -1.370516
 H   -5.764985    2.972113   -0.988444
 O   -1.332405   -0.517527   -1.225003
 C   -2.336032   -0.122471   -0.563965
 C   -3.906129   -0.646144    1.340407
 C   -2.702393   -2.415961    0.184720
 C   -3.725725   -1.840295    2.261948
 H   -4.948143   -0.586761    0.999449
 H   -3.615932    0.309572    1.785841
 C   -3.591286   -2.995740    1.277229
 H   -1.638939   -2.563235    0.404794
 H   -2.909531   -2.812338   -0.816417
 H   -2.803512   -1.714737    2.843231
 H   -4.563206   -1.951382    2.956897
 H   -3.158937   -3.898619    1.718273
 H   -4.576881   -3.256769    0.870181
 N   -3.007348   -0.972374    0.215829
 C    2.319768   -0.521043   -1.869239
 C    2.847661   -0.952985   -0.588275
 C    1.419957   -1.512432   -2.331870
 C    2.300688   -2.248600   -0.299628
 C    1.391937   -2.587894   -1.364551
 C    2.699668    0.711355   -2.604990
 H    1.824810    1.231686   -3.012991
 H    3.255790    1.407351   -1.971497
 H    3.341900    0.443972   -3.454438
 C    3.868085   -0.240564    0.218132
 H    3.789193    0.845531    0.102299
 H    3.779192   -0.482239    1.282438
 H    4.872566   -0.541439   -0.109633
 C    2.621951   -3.099089    0.873659
 H    2.933089   -2.498301    1.734450
 H    1.766702   -3.714646    1.171015
 H    3.449374   -3.774831    0.620595
 C    0.599872   -3.835036   -1.482883
 H    1.164925   -4.580687   -2.059232
 H    0.379605   -4.268973   -0.502278
 H   -0.343804   -3.659316   -2.009942
 C    0.628717   -1.468946   -3.586270
 H   -0.377860   -1.872951   -3.437637
 H    0.536118   -0.447771   -3.968872
 H    1.121209   -2.075595   -4.357631
 C   -0.418661    2.157573   -1.126990
 H    0.005195    3.130827   -1.405943
 H   -0.188553    1.480562   -1.962758
 C    0.215515    1.683663    0.152213
 H   -0.455190    1.278370    0.918297
 C   -0.151531   -0.632089    2.624299
 C    0.787654   -1.120054    3.702184
 H    0.352811   -0.922071    4.686602
 H    1.010733   -2.187305    3.600848
 H    1.734250   -0.567015    3.625565
 O   -1.005256    0.244424    2.847426
 N   -0.010557   -1.209381    1.425669
 C    1.421120    2.267955    0.666412
 C    2.300609    3.048155   -0.121080
 C    1.746067    2.092445    2.034334
 C    3.454294    3.588954    0.424932
 H    2.072835    3.231290   -1.169008
 C    2.899641    2.635198    2.573237
 H    1.044548    1.552678    2.668043
 C    3.767094    3.379044    1.769913
 H    4.115517    4.186104   -0.199034
 H    3.120604    2.493509    3.628937
 H    4.671996    3.808706    2.192962
74
16 Gsolv= -1573.5600034 
Rh    0.924123   -0.957460   -0.366585
C   -2.176185    1.386389   -1.463343
C   -2.829546    0.207723   -1.057942
C   -2.927534    2.336313   -2.159178
C   -4.175978    0.000039   -1.376759
C   -4.264537    2.126115   -2.479390
H   -2.441785    3.263551   -2.461196
C   -4.893554    0.948143   -2.093491
H   -4.656503   -0.929411   -1.076751
H   -4.812720    2.885041   -3.032855
H   -5.935061    0.766899   -2.346118
O   -1.072448   -1.404142   -0.896139
C   -2.112898   -0.896244   -0.370297
C   -3.655592   -0.780935    1.593987
C   -2.052482   -2.602234    1.378138
C   -3.298567   -1.315688    2.970328
H   -4.656856   -1.110956    1.287375
H   -3.598371    0.308118    1.509123
C   -2.854369   -2.743491    2.667129
H   -0.987252   -2.425345    1.576878
H   -2.130778   -3.462936    0.704357
H   -2.471394   -0.721504    3.382631
H   -4.143844   -1.262129    3.662080
H   -2.261606   -3.195992    3.467683
H   -3.731976   -3.379752    2.496213
N   -2.631564   -1.410571    0.734827
C    3.055435   -1.007539   -0.031262
C    2.522603   -2.346934   -0.038443
C    2.762010   -0.429344   -1.302829
C    1.930051   -2.609098   -1.327345
C    2.069550   -1.431936   -2.107377
C    3.839230   -0.400472    1.075911
H    3.987280    0.672961    0.926715
H    3.357900   -0.554206    2.048275
H    4.829600   -0.871919    1.122873
C    2.609668   -3.330123    1.065118
H    2.870285   -2.861941    2.018082
H    1.674497   -3.890167    1.183299
H    3.392167   -4.062366    0.820801
C    1.252792   -3.876796   -1.702947
H    0.620502   -4.240172   -0.883506
H    0.622649   -3.754340   -2.588276
H    1.994866   -4.656510   -1.917040
C    1.559816   -1.214646   -3.482097
H    2.369445   -1.379329   -4.205576
H    0.744115   -1.901882   -3.725074
H    1.201048   -0.189604   -3.622637
C    3.136897    0.929855   -1.759079
H    2.433670    1.320554   -2.500905
H    3.186601    1.636246   -0.923674
H    4.128269    0.893610   -2.231283
C   -0.736912    1.699339   -1.157015
H   -0.507983    2.659385   -1.631340
H   -0.076822    0.976436   -1.657437
C   -0.383236    1.791181    0.344850
H   -1.305068    2.070991    0.881885
C   -0.119836    0.365133    2.225437
C    0.522407   -0.833158    2.885954
H   -0.180627   -1.291241    3.591369
H    0.877633   -1.591314    2.179978
H    1.382396   -0.483103    3.473056
O   -0.758722    1.158359    2.932390
N    0.080599    0.518741    0.895494
C    0.603753    2.927650    0.591084
C    1.839038    2.729032    1.205234
C    0.254449    4.230056    0.216098
C    2.721934    3.790162    1.402346
H    2.111302    1.728485    1.535220
C    1.126471    5.293325    0.417627
H   -0.722515    4.413008   -0.234695
C    2.372136    5.075752    1.004536
H    3.684928    3.607265    1.876818
H    0.832164    6.297407    0.118717
H    3.058313    5.905525    1.159116
61
17 Gsolv= -1452.6430408 
Rh    0.975277   -0.127395    0.274772
C   -0.025205   -1.425058   -0.968178
C   -1.389920   -1.619285   -0.646507
C    0.497157   -2.138022   -2.048913
C   -2.161384   -2.566113   -1.335355
C   -0.281314   -3.054823   -2.753062
H    1.535981   -1.995330   -2.347688
C   -1.604427   -3.285537   -2.383595
H   -3.187084   -2.771795   -1.045401
H    0.153748   -3.604907   -3.585748
H   -2.201749   -4.025380   -2.910545
O   -0.953681   -0.212627    1.176756
C   -1.848644   -0.789767    0.481840
C   -4.341495   -0.925732    0.068128
C   -3.433176    0.270971    1.981866
C   -5.365987    0.058884    0.612175
H   -4.642554   -1.960912    0.281177
H   -4.171466   -0.824265   -1.007978
C   -4.948778    0.210781    2.068947
H   -3.070762    1.290003    1.785414
H   -2.917638   -0.101098    2.872697
H   -5.271816    1.019950    0.089857
H   -6.389795   -0.302580    0.481650
H   -5.368253    1.096437    2.553925
H   -5.258268   -0.671890    2.643642
N   -3.122423   -0.584390    0.820339
C    3.099953    0.143588    0.052710
C    2.690465    1.013821    1.150641
C    2.855799   -1.211509    0.443228
C    2.117969    0.211422    2.151068
C    2.154506   -1.175259    1.692073
C    3.819054    0.597092   -1.168742
H    3.725499   -0.125087   -1.987073
H    3.444530    1.564921   -1.520951
H    4.889749    0.721223   -0.956433
C    2.828522    2.495223    1.145628
H    2.588764    2.918834    0.163237
H    2.174142    2.966403    1.885683
H    3.862310    2.784245    1.376512
C    1.497965    0.648484    3.428835
H    1.360778    1.733476    3.464720
H    0.519023    0.176680    3.573321
H    2.128684    0.357280    4.278982
C    1.684624   -2.350880    2.472118
H    2.464205   -2.692266    3.166560
H    0.797511   -2.104292    3.065410
H    1.432065   -3.188292    1.812367
C    3.287419   -2.438606   -0.273205
H    2.555531   -3.247670   -0.180429
H    3.471185   -2.255215   -1.336381
H    4.229868   -2.795224    0.163646
C    0.144803    1.897721   -2.109710
O   -0.644586    2.425858   -0.179930
O   -0.546132    3.041792   -2.271810
C   -1.051433    3.380744   -1.042975
O   -1.717700    4.331418   -0.795716
N    0.122398    1.481186   -0.888937
C    0.812254    1.284389   -3.258565
H    1.397926    0.422468   -2.932712
H    0.061925    0.961138   -3.988666
H    1.463113    2.021627   -3.740439
58
18 Gsolv= -1264.0609634 
Rh    0.794432   -0.208615    0.087542
C   -0.329569    1.505084   -0.114040
C   -1.723633    1.294180   -0.133985
C    0.189442    2.787920   -0.174987
C   -2.568317    2.391497   -0.351493
C   -0.669282    3.873831   -0.349986
H    1.260768    2.959841   -0.090660
C   -2.039922    3.670351   -0.468077
H   -3.640599    2.261456   -0.438990
H   -0.258528    4.879727   -0.402740
H   -2.705842    4.512814   -0.634549
O   -1.175755   -0.956124    0.204325
C   -2.118818   -0.103938    0.096756
C   -4.617020    0.210831    0.342469
C   -3.601121   -2.003123    0.369321
C   -5.595409   -0.820451    0.887422
H   -4.939106    0.585386   -0.638563
H   -4.476060    1.058770    1.019559
C   -5.111118   -2.122005    0.263834
H   -3.229427   -2.321425    1.352846
H   -3.050493   -2.559055   -0.395864
H   -5.508959   -0.871052    1.980219
H   -6.630001   -0.569559    0.638037
H   -5.488932   -3.014641    0.769423
H   -5.411389   -2.172439   -0.790851
N   -3.364431   -0.554839    0.205638
C    2.904592   -0.226076   -0.558469
C    2.476699   -1.597183   -0.505999
C    2.142302    0.429254   -1.595568
C    1.377329   -1.745489   -1.407695
C    1.164526   -0.489025   -2.083164
C    4.059446    0.343310    0.182229
H    4.001303    1.435502    0.241309
H    4.117993   -0.061356    1.200082
H    4.996738    0.085133   -0.328525
C    3.072211   -2.650395    0.351128
H    3.206294   -2.295869    1.379908
H    2.455598   -3.553586    0.367731
H    4.061646   -2.920129   -0.042677
C    0.600667   -2.991652   -1.621288
H    0.449958   -3.534896   -0.682448
H   -0.378441   -2.787231   -2.063252
H    1.146791   -3.653700   -2.306077
C    0.170076   -0.233573   -3.159914
H    0.546676   -0.591598   -4.126561
H   -0.776099   -0.750398   -2.963594
H   -0.044607    0.835341   -3.258749
C    2.433887    1.770746   -2.150633
H    1.543014    2.269588   -2.542367
H    2.920163    2.427073   -1.423497
H    3.134238    1.642292   -2.987653
C    1.872410    0.093947    2.728658
O    2.575034   -0.849441    3.097638
N    0.780853   -0.093485    1.944938
C    2.116927    1.521249    3.132094
H    1.232448    2.152929    2.999923
H    2.438689    1.547777    4.177937
H    2.929721    1.918015    2.509857
58
19 Gsolv= -1264.1619091 
C    1.847459    1.169177    0.326697
C    0.868996    3.214260   -0.536866
C    2.668058    1.930765    1.162491
C    1.699821    3.957809    0.292906
H    0.154992    3.697486   -1.200741
C    2.592039    3.318338    1.150932
H    3.350532    1.434500    1.848873
H    1.643718    5.043637    0.277493
H    3.226067    3.899722    1.815023
O    0.761977   -0.979310    0.414159
C    1.839410   -0.316786    0.388856
C    4.346777   -0.449831    0.173207
C    2.996564   -2.455051    0.454457
C    5.069166   -1.653966   -0.409382
H    4.816387   -0.136876    1.115559
H    4.299233    0.414612   -0.495930
C    4.473770   -2.811017    0.384132
H    2.441472   -2.819612   -0.421407
H    2.487412   -2.823642    1.350678
H    4.824752   -1.757692   -1.475134
H    6.155014   -1.567346   -0.313199
H    4.637828   -3.788720   -0.076976
H    4.905107   -2.834343    1.393237
N    2.995054   -0.980214    0.432751
C    0.932407    1.820840   -0.526076
N    0.008620    1.057874   -1.253828
C    0.332281    0.147720   -2.173134
C    1.547676    0.214524   -3.030588
H    1.297103   -0.102442   -4.047278
H    1.984615    1.216883   -3.049838
H    2.294292   -0.492840   -2.643395
O   -0.462778   -0.840450   -2.231678
Rh   -1.214418   -0.299084   -0.206984
C   -2.367902   -1.174923    1.406800
C   -3.069097   -1.346818    0.184309
C   -2.781097    0.945743    0.521258
C   -3.303075   -0.034965   -0.389858
C   -2.156394    0.245738    1.610930
C   -1.872900   -2.242907    2.311625
H   -0.887813   -1.992732    2.719316
H   -2.559323   -2.365189    3.159573
H   -1.796322   -3.205700    1.797708
C   -3.452249   -2.628300   -0.461891
H   -2.936981   -3.481111   -0.010718
H   -4.533223   -2.792945   -0.364930
H   -3.218139   -2.614290   -1.532876
C   -4.004661    0.235537   -1.671338
H   -3.891280   -0.600311   -2.369257
H   -5.078626    0.384120   -1.498072
H   -3.614174    1.136535   -2.156462
C   -2.814573    2.417324    0.331176
H   -2.856091    2.683412   -0.730052
H   -3.705187    2.835992    0.817696
H   -1.936746    2.901122    0.772926
C   -1.462466    0.855819    2.774909
H   -1.059678    1.845286    2.532155
H   -2.160141    0.975732    3.614345
H   -0.635363    0.225808    3.120319
27
1 Gsolv= -960.4313629 
C    0.052882    0.720316    1.222215
C    0.054722   -0.719494    1.223407
C   -1.083514   -1.157811    0.441196
C   -1.785349   -0.002945   -0.033629
C   -1.089833    1.154600    0.443981
C    1.012952    1.620201    1.902124
H    0.599198    1.926552    2.872119
H    1.188953    2.527082    1.314384
H    1.973938    1.130472    2.078915
C    1.008449   -1.618836    1.913055
H    0.547628   -1.990743    2.837941
H    1.936999   -1.106206    2.176287
H    1.252380   -2.488294    1.293252
C   -1.409031   -2.577624    0.183640
H   -1.762785   -3.039598    1.115572
H   -0.518128   -3.134573   -0.129679
H   -2.187078   -2.696526   -0.573845
C   -3.009075   -0.005348   -0.872446
H   -3.896306   -0.005788   -0.225629
H   -3.062550   -0.892709   -1.509737
H   -3.064715    0.880570   -1.511601
C   -1.427015    2.572671    0.191954
H   -1.780426    3.028139    1.127216
H   -2.209699    2.687647   -0.561350
H   -0.542650    3.138578   -0.123401
Rh    0.287585    0.001682   -0.725282
Cl    2.625457    0.002665   -1.013867
44
2 Gsolv= -1307.2719680 
C   -2.797952   -0.096718   -0.043183
C   -2.174394    0.327148   -1.263678
C   -1.305006    1.453948   -0.964262
C   -1.397963    1.725910    0.431895
C   -2.308836    0.760034    1.006346
C   -3.780317   -1.196283    0.120398
H   -4.798501   -0.793535    0.046280
H   -3.681094   -1.677649    1.098195
H   -3.662819   -1.962365   -0.651411
C   -2.350648   -0.277924   -2.601079
H   -3.097715    0.300793   -3.161848
H   -2.702607   -1.311200   -2.536372
H   -1.419429   -0.256733   -3.176450
C   -0.433556    2.133947   -1.950697
H   -1.025073    2.841111   -2.546939
H    0.012186    1.412208   -2.644496
H    0.372036    2.689481   -1.462070
C   -0.657159    2.757168    1.198637
H   -1.352075    3.529835    1.551123
H    0.110196    3.240229    0.588297
H   -0.173408    2.323182    2.081674
C   -2.649065    0.650357    2.440218
H   -3.574764    1.209905    2.635219
H   -1.864535    1.070886    3.076039
H   -2.824899   -0.390243    2.731662
Rh   -0.682385   -0.273209    0.115418
Cl   -0.422415   -2.626393    0.238556
C    3.815361    0.205272    0.038799
C    4.937322   -0.639545    0.636849
H    5.034902   -1.605686    0.131842
H    5.885358   -0.100527    0.525801
H    4.774273   -0.822731    1.705742
C    4.037830    0.378934   -1.472749
H    3.236167    0.975238   -1.927651
H    4.987004    0.904116   -1.632796
H    4.091173   -0.589037   -1.984742
C    3.758691    1.570866    0.712779
H    3.000899    2.216571    0.256311
H    3.537731    1.480864    1.783259
H    4.732628    2.062261    0.606549
C    2.482997   -0.493379    0.165351
O    1.429246    0.144825    0.315754
O    2.522669   -1.792808    0.038564
H    1.611602   -2.178447    0.089236
42
3 Gsolv= -846.4349806 
C    2.316805   -0.843009   -0.609975
C    1.937791   -1.107799    0.735596
C    1.724554    0.168452    1.389264
C    2.009755    1.217043    0.437347
C    2.358152    0.596141   -0.794742
C    2.587190   -1.835264   -1.677291
H    3.667677   -1.891827   -1.864593
H    2.108803   -1.544309   -2.619195
H    2.236183   -2.833846   -1.404492
C    1.718796   -2.430014    1.368749
H    2.580146   -2.688354    1.998231
H    1.591913   -3.220429    0.624074
H    0.831832   -2.415966    2.011939
C    1.309262    0.370313    2.793809
H    2.205227    0.455123    3.424902
H    0.717474   -0.470680    3.166648
H    0.733006    1.293136    2.911595
C    1.885674    2.669581    0.709242
H    2.739497    3.011235    1.308242
H    0.975012    2.888091    1.278023
H    1.863033    3.251148   -0.216333
C    2.664526    1.267701   -2.077784
H    3.747965    1.242129   -2.256403
H    2.343867    2.312713   -2.076574
H    2.184358    0.752990   -2.917404
Rh    0.381354   -0.010558   -0.221825
C   -3.636133   -0.004738   -0.134830
C   -4.178339    1.156303   -0.964940
H   -3.904370    1.053098   -2.022324
H   -5.273085    1.168297   -0.898467
H   -3.802706    2.119588   -0.604469
C   -4.204476   -1.328485   -0.632752
H   -3.850022   -2.172588   -0.031549
H   -5.298983   -1.298721   -0.568700
H   -3.930640   -1.513378   -1.678698
C   -4.000460    0.198323    1.343881
H   -3.612172   -0.618880    1.964903
H   -3.604650    1.147357    1.725106
H   -5.092465    0.215708    1.446595
C   -2.129776   -0.016090   -0.187427
O   -1.466200   -1.105746   -0.148669
O   -1.471020    1.076086   -0.214808
68
4 Gsolv= -1403.0602210 
C    0.710816   -2.330282   -1.287359
C    0.380439   -2.528112    0.102104
C    1.553410   -2.274817    0.877449
C    2.621730   -1.907363   -0.028720
C    2.101106   -1.973069   -1.365232
C   -0.194501   -2.524246   -2.448503
H    0.062457   -3.453646   -2.973902
H   -0.101524   -1.703579   -3.169618
H   -1.240449   -2.595657   -2.135143
C   -0.961056   -2.917302    0.608167
H   -1.137637   -3.981301    0.403745
H   -1.760701   -2.355673    0.108190
H   -1.049806   -2.764345    1.687757
C    1.691571   -2.343428    2.353927
H    2.322358   -3.200366    2.624082
H    0.724828   -2.465153    2.851885
H    2.177776   -1.444038    2.751140
C    4.008512   -1.552175    0.365349
H    4.639154   -2.450528    0.388107
H    4.035089   -1.098168    1.360982
H    4.455163   -0.847077   -0.343861
C    2.831035   -1.660208   -2.616517
H    3.170556   -2.592753   -3.086498
H    3.709343   -1.035763   -2.429147
H    2.183596   -1.143814   -3.333401
Rh    1.062062   -0.509541   -0.238813
C    2.232949    3.356622   -0.089931
C    3.003572    3.707386    1.178240
H    3.971803    3.192250    1.213402
H    3.194135    4.787618    1.204067
H    2.440871    3.437975    2.078529
C    3.016511    3.791746   -1.323684
H    2.467876    3.573188   -2.245844
H    3.197998    4.873016   -1.280725
H    3.989752    3.287504   -1.376654
C    0.862086    4.046040   -0.073157
H    0.291915    3.818056   -0.982372
H    0.270142    3.730328    0.796163
H    0.997698    5.133599   -0.017114
C    1.943621    1.872484   -0.141594
O    1.760376    1.281552   -1.251699
O    1.796822    1.197516    0.924243
C   -4.299757    1.218104   -0.269822
C   -5.374345    1.300665   -1.147260
C   -5.304364    0.692201   -2.397720
C   -4.147196    0.018982   -2.782342
C   -3.062932   -0.045418   -1.917152
C   -3.140119    0.534050   -0.646335
H   -4.354209    1.715647    0.695161
H   -6.267785    1.846957   -0.855010
H   -6.150078    0.751974   -3.078853
H   -4.086043   -0.446316   -3.763137
H   -2.143131   -0.542884   -2.217699
C   -1.935124    0.467853    0.219377
O   -0.809831    0.605735   -0.331891
C   -0.894137    0.362976    2.431009
C   -2.682137   -0.764521    3.532360
C   -1.482122    0.131902    3.814322
H   -0.375943    1.319639    2.306530
H   -0.182830   -0.428834    2.156713
H   -3.410586   -0.792509    4.347524
H   -2.352276   -1.793731    3.334164
H   -1.817476    1.082742    4.248042
H   -0.753433   -0.313215    4.498813
N   -2.061813    0.296585    1.537167
C   -3.264812   -0.147173    2.270993
H   -3.853041   -0.839497    1.660535
H   -3.893162    0.715814    2.526857
68
5 Gsolv= -1403.0444496 
Rh   -1.181570   -0.203019   -0.159235
C   -0.123537   -0.408447    1.595601
C    1.111912   -1.081063    1.446148
C   -0.471811    0.032895    2.874361
C    1.915577   -1.369551    2.556447
C    0.345519   -0.223562    3.974328
H   -1.400820    0.582752    3.030685
C    1.527895   -0.943226    3.820145
H    2.826802   -1.951741    2.453335
H    0.047801    0.126277    4.961287
H    2.146312   -1.175161    4.683686
O    0.421840   -1.487409   -0.758929
C    1.400960   -1.463551    0.050789
C    3.919876   -1.596935    0.242130
C    2.780544   -2.031924   -1.861642
C    4.868442   -1.371108   -0.924180
H    4.175523   -2.517800    0.785173
H    3.898404   -0.766269    0.954540
C    4.276517   -2.257725   -2.012329
H    2.432740   -1.162428   -2.437613
H    2.167774   -2.891265   -2.151455
H    4.831098   -0.316195   -1.231627
H    5.902733   -1.616815   -0.667850
H    4.629220   -2.011773   -3.017681
H    4.521642   -3.309107   -1.813781
N    2.614969   -1.745534   -0.423463
C   -3.104143    0.770103   -0.101338
C   -2.815034    0.504715   -1.507000
C   -3.190863   -0.484950    0.579502
C   -2.662844   -0.881610   -1.672629
C   -2.828694   -1.504927   -0.363489
C   -3.453045    2.105902    0.456071
H   -3.255703    2.163862    1.532518
H   -2.902862    2.911407   -0.043218
H   -4.522782    2.308816    0.309423
C   -2.645689    1.568934   -2.530958
H   -2.038828    2.396596   -2.143366
H   -2.162372    1.190656   -3.436578
H   -3.620396    1.988034   -2.813310
C   -2.314689   -1.627510   -2.910323
H   -2.056287   -0.953946   -3.732489
H   -1.465309   -2.299759   -2.740832
H   -3.161365   -2.247142   -3.233220
C   -2.770547   -2.965252   -0.095418
H   -3.756748   -3.422190   -0.255279
H   -2.060963   -3.464637   -0.763302
H   -2.470699   -3.167315    0.938781
C   -3.638554   -0.715207    1.976862
H   -3.091809   -1.536319    2.451776
H   -3.530376    0.179709    2.597546
H   -4.703218   -0.984740    1.974349
C    2.038930    2.960928   -0.384479
C    3.030679    2.228964    0.536356
H    3.103293    1.167938    0.260572
H    4.022830    2.683447    0.428190
H    2.732135    2.296629    1.590829
C    2.465109    2.788910   -1.837669
H    2.562079    1.730756   -2.105598
H    1.746290    3.253381   -2.523610
H    3.438284    3.270949   -1.986660
C    1.967032    4.438146   -0.013591
H    1.214374    4.965029   -0.612399
H    1.729851    4.583128    1.045290
H    2.940715    4.902148   -0.209504
C    0.727789    2.255980   -0.144296
O    0.399303    1.244748   -0.767634
O    0.002243    2.738109    0.844749
H   -0.734569    2.110509    1.009325
51
6 Gsolv= -1056.2110398 
Rh   -0.891561   -0.135251   -0.134335
C    0.242087    1.571342   -0.088665
C    1.629036    1.334225    0.081734
C   -0.186927    2.895723   -0.193411
C    2.527458    2.398843    0.211831
C    0.713199    3.955910   -0.095579
H   -1.245154    3.114945   -0.336943
C    2.064601    3.707155    0.126482
H    3.581137    2.230787    0.408462
H    0.355711    4.981017   -0.172661
H    2.762915    4.532877    0.238240
O    0.997873   -0.924692    0.293338
C    1.968250   -0.101525    0.158823
C    4.453382    0.066527   -0.270918
C    3.386252   -2.070727    0.196234
C    5.342596   -1.081315   -0.724536
H    4.875806    0.565058    0.612109
H    4.279927    0.813744   -1.050597
C    4.896338   -2.230741    0.168725
H    2.904786   -2.558687   -0.662045
H    2.909196   -2.444167    1.106947
H    5.137287   -1.317027   -1.776783
H    6.403836   -0.835508   -0.630195
H    5.197046   -3.214206   -0.202471
H    5.307308   -2.106594    1.178849
N    3.193116   -0.609743    0.088280
C   -2.910357    0.113467   -0.811292
C   -2.590425   -1.309602   -0.924251
C   -2.819476    0.475170    0.557559
C   -2.279147   -1.811523    0.354094
C   -2.349131   -0.699973    1.274585
C   -3.339858    0.972873   -1.945066
H   -3.246489    2.036426   -1.703387
H   -2.745584    0.773031   -2.843810
H   -4.390818    0.776016   -2.196590
C   -2.548038   -2.032644   -2.218070
H   -1.953577   -1.478766   -2.955517
H   -2.126833   -3.036325   -2.116438
H   -3.561760   -2.124112   -2.630693
C   -1.850438   -3.189050    0.717146
H   -1.574835   -3.772032   -0.166890
H   -0.986528   -3.170620    1.391951
H   -2.657759   -3.722674    1.234697
C   -2.080415   -0.772469    2.729682
H   -2.993104   -1.076552    3.261414
H   -1.303352   -1.510956    2.954378
H   -1.767941    0.197699    3.128735
C   -3.184278    1.770890    1.184968
H   -2.473146    2.060573    1.966055
H   -3.237690    2.578616    0.448686
H   -4.173176    1.684157    1.654480
67
7 Gsolv= -1365.6263713 
Rh    1.224482    0.188306   -0.089044
C    0.443721   -1.597546   -0.692317
C   -0.830069   -1.910185   -0.165638
C    1.092271   -2.548954   -1.480260
C   -1.378699   -3.188155   -0.357302
C    0.529323   -3.804736   -1.689429
H    2.057379   -2.313351   -1.931327
C   -0.696813   -4.131954   -1.111240
H   -2.324406   -3.465857    0.096755
H    1.055258   -4.538199   -2.298099
H   -1.122808   -5.122177   -1.251434
O   -0.688392    0.205178    0.825528
C   -1.428610   -0.803962    0.597140
C   -3.814976   -1.623775    0.683102
C   -3.123588    0.398389    1.846581
C   -5.018447   -0.735465    0.963251
H   -3.839721   -2.529280    1.305380
H   -3.735242   -1.920062   -0.367952
C   -4.571141    0.072541    2.174516
H   -3.036607    1.301181    1.225192
H   -2.482041    0.529875    2.724944
H   -5.188243   -0.066490    0.108044
H   -5.928427   -1.318174    1.131466
H   -5.166579    0.974906    2.339992
H   -4.625792   -0.543615    3.081477
N   -2.677705   -0.769981    1.064675
C    3.410853    0.222843   -0.086509
C    2.974122    1.538430    0.355376
C    2.997413   -0.736519    0.894252
C    2.206365    1.371622    1.526024
C    2.194821   -0.050717    1.851295
C    4.341258   -0.051242   -1.214451
H    4.119371   -1.009468   -1.698752
H    4.309556    0.736007   -1.974347
H    5.373605   -0.104632   -0.842873
C    3.317113    2.808574   -0.337121
H    3.145839    2.744619   -1.419131
H    2.744758    3.656322    0.051827
H    4.382899    3.032212   -0.197727
C    1.495889    2.420864    2.306027
H    1.424470    3.358460    1.744953
H    0.477557    2.101825    2.559474
H    2.017674    2.630322    3.248951
C    1.536110   -0.651811    3.040381
H    2.222319   -0.645258    3.897864
H    0.640335   -0.091935    3.327959
H    1.246265   -1.692119    2.854928
C    3.374879   -2.172558    0.917261
H    2.625644   -2.786394    1.428168
H    3.514009   -2.570121   -0.093394
H    4.326498   -2.292826    1.452168
C    1.064427    0.669730   -2.260024
H    0.558310   -0.117619   -2.814026
H    2.093776    0.856829   -2.560631
C    0.345336    1.662520   -1.607682
H    0.873866    2.575121   -1.322683
C   -1.116256    1.784049   -1.553100
C   -1.986910    0.835059   -2.106147
C   -1.662162    2.915041   -0.932567
C   -3.362895    1.014643   -2.030635
H   -1.587603   -0.047307   -2.604086
C   -3.037892    3.101822   -0.868881
H   -0.987857    3.655761   -0.501868
C   -3.894097    2.148470   -1.415377
H   -4.027904    0.271907   -2.467658
H   -3.442957    3.991679   -0.392308
H   -4.971905    2.290413   -1.370372
67
8 Gsolv= -1365.6216085 
Rh    0.780434   -0.592982   -0.440879
C   -2.392833    1.454072   -1.231901
C   -3.025521    0.283555   -0.769604
C   -3.211577    2.480459   -1.707451
C   -4.416609    0.155068   -0.811466
C   -4.595619    2.349982   -1.757803
H   -2.746133    3.403430   -2.050431
C   -5.205034    1.180394   -1.315453
H   -4.877077   -0.768603   -0.464901
H   -5.199368    3.168261   -2.143675
H   -6.285324    1.068347   -1.357589
O   -1.210398   -1.240457   -0.950776
C   -2.198799   -0.835973   -0.269531
C   -3.364054   -0.891747    1.956586
C   -1.577073   -2.449878    1.423248
C   -2.627687   -1.294177    3.224760
H   -4.342712   -1.385400    1.893580
H   -3.506748    0.186320    1.841113
C   -2.046806   -2.654521    2.855418
H   -0.542303   -2.066450    1.372128
H   -1.623728   -3.346433    0.795238
H   -1.817219   -0.578109    3.423820
H   -3.286494   -1.318079    4.097061
H   -1.230349   -2.974198    3.510231
H   -2.830617   -3.421701    2.891555
N   -2.473943   -1.407996    0.899314
C    2.861932   -0.451025    0.117185
C    2.304155   -1.724218    0.515605
C    2.717123   -0.369881   -1.294320
C    1.956239   -2.486493   -0.665486
C    2.157403   -1.638581   -1.770712
C    3.542397    0.518062    1.010925
H    3.449623    1.544919    0.641922
H    3.139340    0.483213    2.028161
H    4.611911    0.274723    1.070028
C    2.214740   -2.187955    1.922640
H    1.819853   -1.397109    2.573770
H    1.584180   -3.076164    2.027003
H    3.218272   -2.440567    2.292296
C    1.359245   -3.849203   -0.688689
H    0.925529   -4.113365    0.281131
H    0.568012   -3.928757   -1.443095
H    2.119128   -4.604981   -0.924507
C    1.822083   -1.911358   -3.190607
H    2.738901   -2.042696   -3.780807
H    1.213398   -2.813727   -3.299363
H    1.273138   -1.069510   -3.631794
C    3.135478    0.748570   -2.173960
H    2.406781    0.922194   -2.975019
H    3.263703    1.678139   -1.610019
H    4.094001    0.508260   -2.654688
C   -0.896040    1.659150   -1.236024
H   -0.719707    2.727458   -1.420830
H   -0.479167    1.154033   -2.124500
C   -0.159888    1.245015    0.059216
H   -0.888737    0.931975    0.826742
C    0.723003    2.264930    0.668111
C    1.444490    3.205110   -0.085445
C    0.871737    2.306050    2.065004
C    2.270009    4.142229    0.530856
H    1.359255    3.205916   -1.172201
C    1.692597    3.241342    2.682005
H    0.319157    1.585651    2.672139
C    2.399293    4.168609    1.917158
H    2.812169    4.862033   -0.079756
H    1.776092    3.252830    3.767204
H    3.038174    4.906439    2.397006
67
9R Gsolv= -1365.6255920 
Rh   -0.680061   -0.473427   -0.549051
C    1.178343   -0.350891    1.832103
C    2.347207   -0.381099    1.043044
C    1.219581   -0.972646    3.088943
C    3.496242   -1.019569    1.517392
C    2.366515   -1.601695    3.553388
H    0.326207   -0.948896    3.711202
C    3.512075   -1.631331    2.764065
H    4.378758   -1.066952    0.882858
H    2.363370   -2.072764    4.533350
H    4.410275   -2.134998    3.111278
O    1.404653   -0.224213   -1.145646
C    2.333515    0.104407   -0.356489
C    4.396452    1.507188   -0.024531
C    3.323181    1.340555   -2.204126
C    4.721231    2.734161   -0.861707
H    5.270387    0.846101    0.052175
H    4.040822    1.732499    0.984978
C    4.566529    2.214071   -2.286493
H    2.399960    1.914711   -2.368188
H    3.321402    0.498013   -2.903013
H    3.986848    3.525939   -0.663673
H    5.717973    3.128028   -0.644400
H    4.462530    3.006454   -3.032739
H    5.437536    1.604107   -2.558757
N    3.335477    0.854430   -0.812624
C   -1.765158   -2.233123    0.410997
C   -2.654704   -1.258013   -0.202047
C   -0.899850   -2.712671   -0.591403
C   -2.406790   -1.257115   -1.621283
C   -1.277974   -2.097713   -1.858184
C   -1.795759   -2.657753    1.835473
H   -0.799687   -2.924000    2.206376
H   -2.210512   -1.881760    2.487880
H   -2.434593   -3.544304    1.944057
C   -3.778840   -0.558997    0.474750
H   -4.019766    0.388311   -0.020916
H   -4.681053   -1.185661    0.455166
H   -3.552408   -0.340916    1.523856
C   -3.207911   -0.519492   -2.636464
H   -3.566357    0.439049   -2.246624
H   -2.628356   -0.321053   -3.543032
H   -4.087044   -1.113219   -2.919745
C   -0.636889   -2.403958   -3.164609
H   -0.945106   -3.396055   -3.521191
H   -0.910009   -1.670582   -3.929771
H    0.455468   -2.412924   -3.076306
C    0.227151   -3.668938   -0.428829
H   -0.052011   -4.662216   -0.804974
H    1.106162   -3.342539   -0.997225
H    0.520557   -3.776600    0.620880
C   -0.322884    1.387124    0.626091
C   -0.097656    0.268110    1.440008
H   -0.911756   -0.000666    2.115505
H   -0.788489    0.791135   -1.497862
H    0.527297    1.868234    0.135639
C   -1.514968    2.258254    0.764044
C   -2.312294    2.260322    1.913260
C   -1.848949    3.133514   -0.278941
C   -3.431425    3.085078    2.000914
H   -2.052955    1.626973    2.759741
C   -2.962398    3.957319   -0.191739
H   -1.229747    3.145693   -1.176413
C   -3.765934    3.929701    0.948262
H   -4.038081    3.071590    2.903837
H   -3.206469    4.624085   -1.015893
H   -4.639817    4.573323    1.017449
67
9S Gsolv= -1365.6208345 
Rh   -0.666726   -0.879543    0.048782
C    1.487907   -0.018951    2.078080
C    2.547903   -0.263983    1.179893
C    1.737240   -0.166898    3.446553
C    3.796013   -0.662496    1.667453
C    2.983591   -0.554569    3.921849
H    0.927630    0.028976    4.147841
C    4.019218   -0.811619    3.029998
H    4.595111   -0.891228    0.965687
H    3.142472   -0.661773    4.992228
H    4.993084   -1.132967    3.389537
O    1.312350   -0.779862   -0.806550
C    2.329908   -0.243679   -0.286921
C    4.353390    1.197702   -0.715373
C    2.981685    0.366211   -2.545920
C    4.472113    2.119656   -1.918670
H    5.269976    0.605997   -0.589054
H    4.138288    1.712405    0.225350
C    4.143197    1.190232   -3.081109
H    2.010444    0.854032   -2.720261
H    2.924102   -0.647232   -2.956856
H    3.725343    2.921740   -1.849322
H    5.462664    2.577442   -1.989365
H    3.881882    1.716960   -4.003001
H    5.000491    0.538623   -3.293809
N    3.230456    0.320181   -1.093333
C   -2.639989   -0.514188   -1.117880
C   -1.728408   -1.229407   -1.915164
C   -2.810677   -1.245068    0.126029
C   -1.394667   -2.469878   -1.224101
C   -2.127113   -2.505105   -0.000663
C   -3.368471    0.726006   -1.474111
H   -2.899143    1.255514   -2.308801
H   -4.392365    0.465817   -1.776621
H   -3.447884    1.412855   -0.625105
C   -1.178043   -0.832143   -3.238412
H   -1.719479   -1.328821   -4.054571
H   -1.248176    0.250410   -3.394581
H   -0.123748   -1.119283   -3.324867
C   -0.519947   -3.537264   -1.778137
H   -0.193919   -4.234810   -1.000046
H   -1.055249   -4.111767   -2.546036
H    0.373629   -3.112686   -2.249197
C   -2.223108   -3.637713    0.961025
H   -3.104157   -4.248142    0.721859
H   -1.343356   -4.286889    0.919570
H   -2.336578   -3.281730    1.989783
C   -3.751010   -0.881374    1.220071
H   -3.383612   -1.223392    2.194529
H   -3.907069    0.201225    1.272655
H   -4.730500   -1.350391    1.051887
C    0.124098    0.400508    1.682769
H   -0.576425    0.387485    2.519195
H   -0.086120   -1.754977    1.220552
C   -0.169193    1.250220    0.606379
H    0.637662    1.503130   -0.086731
C   -1.260598    2.233081    0.578847
C   -2.224250    2.346580    1.591215
C   -1.306754    3.141554   -0.488091
C   -3.201958    3.332667    1.530357
H   -2.207262    1.667149    2.441972
C   -2.279898    4.132370   -0.545052
H   -0.561850    3.058294   -1.281221
C   -3.233715    4.230989    0.464702
H   -3.938431    3.407935    2.327579
H   -2.292571    4.829914   -1.379643
H   -3.994988    5.006589    0.425715
2
AgCl Gsolv= -607.2727845 
Cl    0.000000    0.000000   -1.747232
Ag    0.000000    0.000000    0.631978
1
Ag Gsolv= -146.8529850
Ag    0.000000    0.000000    0.000000
10
3-methyl-1,4,2-dioxazol-5-one Gsolv= -396.4319691 
C   -1.184332   -0.180086   -0.000136
N    0.567503    1.232194    0.000225
O   -0.840867    1.120350   -0.000236
O   -0.019266   -0.897460    0.000223
O   -2.285852   -0.633648   -0.000067
C    0.980733    0.015495    0.000530
C    2.373744   -0.443168   -0.000284
H    2.566237   -1.056341    0.886186
H    2.565447   -1.055985   -0.887184
H    3.042797    0.419583   -0.000605
49
N-(1-Phenyl-2-(2-(pyrrolidine-1-carbonyl)phenyl)ethyl)acetamide Gsolv= -1073.9766654 
C   -0.361660    2.077038   -0.257354
C   -1.633360    1.503033   -0.451833
C   -0.291159    3.316379    0.384861
C   -2.776835    2.211198   -0.066675
C   -1.430845    4.003487    0.786040
H    0.691268    3.756109    0.555893
C   -2.685405    3.455869    0.542433
H   -3.757398    1.786086   -0.270627
H   -1.337640    4.971934    1.272531
H   -3.588389    3.993094    0.822647
O   -1.165607   -0.093545   -2.171504
C   -1.800303    0.186959   -1.148332
C   -3.284190   -0.700610    0.717795
C   -2.948912   -1.948433   -1.340461
C   -3.689122   -2.157254    0.913468
H   -4.167230   -0.049418    0.770738
H   -2.556762   -0.346000    1.457691
C   -4.027911   -2.614080   -0.501575
H   -2.025658   -2.549686   -1.373573
H   -3.244008   -1.752815   -2.376866
H   -2.843125   -2.737530    1.303030
H   -4.520037   -2.259805    1.617905
H   -4.036653   -3.701785   -0.619244
H   -5.015663   -2.233365   -0.793829
N   -2.700824   -0.687925   -0.633828
C    0.931515    1.436245   -0.689485
H    1.686858    2.225038   -0.794529
H    0.817591    0.964923   -1.672045
C    1.492369    0.409705    0.300623
H    1.467367    0.838108    1.312318
C    0.694602   -1.631496    1.395591
C   -0.034128   -2.934043    1.208643
H   -0.599635   -3.164274    2.116759
H   -0.707121   -2.935649    0.344033
H    0.704790   -3.732403    1.073456
O    1.294316   -1.362354    2.429830
N    0.648653   -0.778201    0.333894
H    0.259663   -1.105574   -0.545154
C    2.929644    0.069063   -0.032000
C    3.959229    0.423973    0.838194
C    3.246999   -0.586440   -1.224606
C    5.285273    0.136848    0.523423
H    3.714172    0.924535    1.774756
C    4.569698   -0.876561   -1.541046
H    2.449082   -0.874529   -1.910077
C    5.593379   -0.513511   -0.667506
H    6.078543    0.417043    1.213476
H    4.804051   -1.387299   -2.472896
H    6.628177   -0.740870   -0.914655
33
N-(2-(pyrrolidinyl-1-carbonyl)phenyl)acetamide Gsolv= -764.5557753 
C    0.163507    0.799394   -0.468850
C    2.471946    1.392031   -0.036613
C   -0.168086    2.153971   -0.403781
C    2.113141    2.731116    0.053821
H    3.516115    1.107542    0.053114
C    0.792164    3.121693   -0.137342
H   -1.198441    2.454193   -0.582585
H    2.882423    3.475313    0.246659
H    0.513133    4.171236   -0.093977
O   -0.612293   -1.114658   -1.648985
C   -0.868667   -0.219732   -0.832188
C   -2.488052    0.637288    0.924804
C   -3.107298   -1.133499   -0.616378
C   -3.580117   -0.228555    1.536438
H   -2.893252    1.619004    0.639254
H   -1.631179    0.800777    1.585368
C   -4.272099   -0.802578    0.305045
H   -2.703173   -2.137649   -0.425178
H   -3.353398   -1.077404   -1.682424
H   -3.128077   -1.036619    2.126803
H   -4.245740    0.342981    2.190200
H   -4.892628   -1.677850    0.518379
H   -4.912154   -0.037446   -0.154112
N   -2.093493   -0.127993   -0.267154
C    1.510196    0.410375   -0.291395
N    1.852721   -0.941924   -0.426773
H    1.243133   -1.463447   -1.056802
C    2.751786   -1.726295    0.258395
C    3.532628   -1.126266    1.392446
H    4.464441   -0.684726    1.020476
H    2.982995   -0.352133    1.935699
H    3.800312   -1.938090    2.073094
O    2.879116   -2.901581   -0.056376
26
phenyl(pyrrolidin-1-yl)methanone Gsolv= -556.6207511 
C   -1.984179    0.986121    0.698835
C   -3.266422    0.480178    0.875364
C   -3.662969   -0.666775    0.191060
C   -2.772960   -1.304883   -0.668486
C   -1.481033   -0.812956   -0.826964
C   -1.075553    0.331296   -0.136115
H   -1.672109    1.895896    1.207590
H   -3.962145    0.986778    1.540614
H   -4.669783   -1.057811    0.320518
H   -3.086081   -2.187732   -1.221447
H   -0.794653   -1.303959   -1.514605
C    0.267529    0.963418   -0.336582
O    0.348651    2.169284   -0.570311
N    1.365109    0.166547   -0.254369
C    1.425378   -1.176107    0.350082
H    0.844228   -1.907556   -0.218370
H    1.024463   -1.147781    1.374049
C    2.914627   -1.494617    0.345241
H    3.198930   -1.919970   -0.626507
H    3.183989   -2.217031    1.121653
C    3.563791   -0.127605    0.522368
H    4.619698   -0.104682    0.236505
H    3.487967    0.190853    1.570728
C    2.701502    0.768789   -0.352361
H    2.660489    1.811548   -0.024092
H    3.041770    0.760209   -1.398226
3
CO2 Gsolv= -188.5918840 
C    0.000000    0.000000    0.000000
O    0.000000    0.000000    1.164625
O    0.000000    0.000000   -1.164625
56
[CpRhCl2]2 Gsolv= -2841.6796890 
Rh   -1.874079    0.243466   -0.001118
Cl   -1.686606    2.669407   -0.011358
Cl    0.001261    0.120281   -1.679061
C   -3.532682   -0.396209   -1.161206
C   -3.529222   -0.395872    1.165246
C   -2.797960   -1.563284    0.713742
C   -2.800145   -1.563521   -0.711455
C   -4.902064    1.482323    0.004135
H   -5.949853    1.151974    0.006642
H   -4.746791    2.102123   -0.883456
H   -4.742997    2.102746    0.890636
C   -2.160856   -2.603501    1.559251
H   -2.780447   -3.510755    1.552686
H   -2.049018   -2.276077    2.596339
H   -1.167891   -2.866056    1.174117
Rh    1.846499   -0.180922    0.005984
Cl    1.410325   -2.580595    0.017929
Cl   -0.000173    0.129344    1.681075
C    3.624921    0.160203    1.111430
C    3.973908   -0.463530   -0.137039
C    3.506306    0.376823   -1.200677
C    2.932663    1.570084   -0.609784
C    3.014548    1.438656    0.808455
C    3.910012   -0.372061    2.468956
H    4.891357   -0.025487    2.819539
H    3.159625   -0.038254    3.193169
H    3.918771   -1.466859    2.472642
C    4.703628   -1.742672   -0.309198
H    5.776174   -1.527566   -0.411738
H    4.572949   -2.408051    0.548301
H    4.381122   -2.273579   -1.209693
C    3.648434    0.088149   -2.651090
H    4.670156    0.314796   -2.984038
H    3.456054   -0.969873   -2.862665
H    2.957556    0.686441   -3.252001
C    2.385462    2.736363   -1.346899
H    1.607994    3.245700   -0.768572
H    3.188111    3.459413   -1.545521
H    1.951494    2.441092   -2.306680
C    2.566875    2.446598    1.801116
H    3.366384    3.184329    1.953870
H    1.676060    2.982781    1.459177
H    2.340560    1.990893    2.769041
C   -2.164869   -2.603874   -1.558178
H   -1.173483   -2.870431   -1.171737
H   -2.787270   -3.509223   -1.554473
H   -2.050315   -2.274798   -2.594445
C   -3.794904   -0.006831   -2.570700
H   -4.761278   -0.407277   -2.905105
H   -3.828521    1.082738   -2.678753
H   -3.021780   -0.389615   -3.244078
C   -4.023889    0.287664    0.002831
C   -3.786007   -0.006453    2.575724
H   -3.822030    1.083061    2.683560
H   -4.749650   -0.409527    2.914829
H   -3.008632   -0.386903    3.245525
26
CpRh Gsolv= -500.0078820 
C    1.221994    0.031092   -0.648824
C    0.344445    1.174338   -0.656657
C   -1.012875    0.692440   -0.650724
C   -0.974839   -0.747023   -0.643047
C    0.405640   -1.156192   -0.648679
C    2.698585    0.067219   -0.623249
H    3.072939    0.049540   -1.655910
H    3.115720   -0.802684   -0.107560
H    3.075492    0.978454   -0.150578
C    0.763985    2.590901   -0.643861
H    0.852358    2.943000   -1.680844
H    1.739188    2.723613   -0.166659
H    0.029838    3.227876   -0.141332
C   -2.236432    1.520814   -0.627218
H   -2.646331    1.576950   -1.644898
H   -2.034286    2.540734   -0.290860
H   -3.010043    1.079973    0.009757
C   -2.144666   -1.649571   -0.614859
H   -2.365485   -1.972650   -1.641536
H   -3.036104   -1.151696   -0.224095
H   -1.948476   -2.550474   -0.025495
C    0.901750   -2.547712   -0.637828
H    1.081225   -2.864035   -1.674749
H    0.174241   -3.238683   -0.203223
H    1.850704   -2.639336   -0.100625
Rh    0.005411    0.005369    1.068184
6
H2CO3 Gsolv= -264.9938053 
C    0.055780    0.124595   -0.000046
O    0.744489    1.111303    0.000147
O   -1.272227    0.161835   -0.000299
H   -1.632446   -0.740035    0.002091
O    0.505426   -1.136333   -0.000049
H    1.476263   -1.101979   -0.000200
2
HCl Gsolv= -460.8110009 
Cl    0.000000    0.000000    0.071667
H    0.000000    0.000000   -1.218333
49
N-(2-Phenyl-1-(2-(pyrrolidine-1-carbonyl)phenyl)ethyl)acetamide Gsolv= -1073.9708839 
C   -0.471359    1.718175   -0.098936
C   -0.401459    2.968435    0.515131
C   -1.522061    3.791681    0.610622
C   -2.740605    3.372941    0.092987
C   -2.831510    2.122111   -0.510418
C   -1.713418    1.296530   -0.608492
H    0.540015    3.315025    0.934601
H   -1.435548    4.762292    1.093775
H   -3.617880    4.012149    0.158353
H   -3.780276    1.781220   -0.923434
C   -1.820778   -0.007588   -1.344752
O   -1.206141   -0.184025   -2.398200
N   -2.618273   -0.955698   -0.800697
C   -3.219173   -0.913452    0.541722
H   -3.943767   -0.097852    0.632409
H   -2.439415   -0.762472    1.303997
C   -3.856694   -2.290134    0.678734
H   -4.860426   -2.281778    0.232691
H   -3.953644   -2.595445    1.725011
C   -2.927154   -3.181844   -0.136937
H   -3.370577   -4.144279   -0.409678
H   -2.003260   -3.364348    0.427357
C   -2.610169   -2.317557   -1.347798
H   -1.634001   -2.523530   -1.800883
H   -3.371688   -2.417050   -2.135075
C    0.745564    0.817481   -0.258342
H    0.893915    0.708491   -1.341782
C    2.052092    1.387471    0.305424
H    2.208964    2.373906   -0.151909
H    1.969538    1.548015    1.388517
N    0.483131   -0.555761    0.182386
H    0.526792   -1.274847   -0.531351
C    0.169498   -1.048409    1.413777
O   -0.057486   -2.246471    1.564841
C    0.132166   -0.093371    2.575907
H    1.146119    0.037921    2.974727
H   -0.258329    0.895056    2.315011
H   -0.483875   -0.535766    3.362787
C    3.231208    0.505579    0.002368
C    3.786576   -0.320942    0.980605
C    3.777812    0.480428   -1.283868
C    4.864541   -1.151277    0.684710
H    3.370982   -0.306732    1.988600
C    4.853630   -0.348335   -1.584804
H    3.354638    1.125886   -2.054392
C    5.400724   -1.167647   -0.599645
H    5.286660   -1.786829    1.460549
H    5.269571   -0.352075   -2.590310
H    6.243913   -1.814423   -0.832493
2
NaCl Gsolv= -622.6027749 
Na   -0.000000    0.000000   -1.516367
Cl    0.000000   -0.000000    0.981179
6
NaHCO3 Gsolv= -426.7710515 
Na   -1.933234    0.003009   -0.003160
H    0.717969    1.793007   -0.002526
C    0.758766   -0.151584    0.000942
O    0.054415    1.090849    0.004395
O    1.982059   -0.084556   -0.004440
O   -0.037098   -1.120867    0.003999
17
PivOH Gsolv= -346.8392620 
C    0.565303    0.010523   -0.000001
C    0.966156    0.794429   -1.252562
H    0.517341    1.793551   -1.265350
H    2.057245    0.908742   -1.276406
H    0.662359    0.267816   -2.166279
C    0.966135    0.793990    1.252841
H    0.662385    0.267017    2.166368
H    2.057216    0.908376    1.276728
H    0.517248    1.793077    1.266015
C    1.241035   -1.353323   -0.000242
H    0.963892   -1.936399    0.885562
H    0.963951   -1.936053   -0.886292
H    2.330381   -1.224814   -0.000179
C   -0.939964   -0.179855   -0.000014
O   -1.521727   -1.242587   -0.000013
O   -1.600031    0.990638   -0.000022
H   -2.549948    0.779696   -0.000016
16
Styrene Gsolv= -309.4109664 
C    2.956162    0.337989   -0.000111
H    2.801846    1.416210   -0.000327
H    3.988742   -0.001858   -0.000072
C    1.946376   -0.536002    0.000082
H    2.180925   -1.602897    0.000260
C    0.512546   -0.226111    0.000053
C    0.017887    1.086281    0.000073
C   -0.408269   -1.281498   -0.000001
C   -1.348663    1.329180    0.000023
H    0.711110    1.925731    0.000141
C   -1.777983   -1.039648   -0.000051
H   -0.036418   -2.305790   -0.000011
C   -2.253730    0.267777   -0.000043
H   -1.713407    2.354273    0.000040
H   -2.474712   -1.875313   -0.000094
H   -3.324034    0.461824   -0.000083
77
TS11,12 Gsolv= -1762.0364368 
Rh   -1.177804   -0.449882   -0.212337
C    1.702605   -1.033274   -0.625136
C    1.933934    0.110263   -1.415598
C    2.429416   -2.193597   -0.915926
C    2.833535    0.063410   -2.481948
C    3.334187   -2.231774   -1.970319
H    2.293171   -3.069884   -0.283960
C    3.528079   -1.106098   -2.766098
H    2.968587    0.937919   -3.114191
H    3.889448   -3.144763   -2.171487
H    4.217976   -1.136378   -3.605221
O   -0.093386    1.257271   -0.862867
C    1.140822    1.328237   -1.140619
C    3.132360    2.868023   -1.261931
C    0.898300    3.720330   -0.803097
C    3.221098    4.149023   -0.449767
H    3.404785    3.051917   -2.310074
H    3.745509    2.045800   -0.881510
C    1.915029    4.852413   -0.801875
H    0.458343    3.549962    0.189591
H    0.074312    3.855341   -1.510973
H    3.247066    3.908245    0.622114
H    4.113888    4.730960   -0.694496
H    1.641929    5.644641   -0.099814
H    1.988097    5.296564   -1.802801
N    1.699457    2.533838   -1.168220
C   -1.465544   -2.519452   -1.030738
C   -2.605382   -2.094881   -0.253844
C   -1.312178   -1.613271   -2.117303
C   -3.231989   -0.996528   -0.944415
C   -2.402226   -0.660935   -2.055517
C   -0.684616   -3.752154   -0.767803
H    0.263004   -3.764961   -1.312394
H   -0.482777   -3.896622    0.299687
H   -1.273769   -4.617238   -1.101137
C   -3.136263   -2.802733    0.939480
H   -2.327619   -3.219833    1.549283
H   -3.745559   -2.144689    1.566837
H   -3.772278   -3.639212    0.620100
C   -4.486195   -0.306992   -0.559419
H   -4.707025   -0.417000    0.506777
H   -4.448595    0.759407   -0.802884
H   -5.324404   -0.747967   -1.115951
C   -2.647702    0.446508   -3.011650
H   -3.395617    0.138387   -3.754380
H   -3.033983    1.336177   -2.502338
H   -1.737024    0.724496   -3.549761
C   -0.327750   -1.693919   -3.227452
H    0.019176   -0.700061   -3.530738
H    0.545319   -2.296090   -2.959948
H   -0.803933   -2.155227   -4.102755
C    0.785509   -1.012793    0.541407
H    0.623215   -2.027074    0.927300
C    1.238151   -0.093805    1.684427
H    0.539322   -0.193556    2.521540
H    1.224543    0.964106    1.389839
C   -3.764574    2.413306    1.456761
N   -1.674680    0.413489    1.358802
O   -2.895259    2.460763    0.605709
O   -3.360414    1.365684    2.629500
O   -4.832699    2.888447    1.741410
C   -2.402720    0.525894    2.414511
C   -2.075933   -0.386034    3.568320
H   -1.673588    0.220481    4.387027
H   -3.006241   -0.852406    3.908812
H   -1.351680   -1.158348    3.295434
C    2.624445   -0.492097    2.122671
C    2.811773   -1.664682    2.860914
C    3.744435    0.257485    1.757016
C    4.088925   -2.079837    3.223109
H    1.941915   -2.253433    3.155728
C    5.023772   -0.153422    2.119385
H    3.606593    1.179446    1.190255
C    5.199247   -1.325873    2.849699
H    4.219230   -2.992517    3.800755
H    5.886295    0.444055    1.831798
H    6.198862   -1.649033    3.131554
74
TS12,13 Gsolv= -1573.4763576 
Rh    1.594622    0.122668   -0.183000
C   -0.984065   -0.410462    1.111923
C   -1.362179    0.947934    1.109660
C   -1.217395   -1.162941    2.270123
C   -1.942599    1.519044    2.241430
C   -1.807078   -0.588923    3.390793
H   -0.964319   -2.222050    2.270346
C   -2.165779    0.755589    3.382487
H   -2.195670    2.577244    2.240479
H   -1.991788   -1.198358    4.272164
H   -2.613749    1.211752    4.261177
O    0.126083    1.689754   -0.600617
C   -1.013270    1.779128   -0.068409
C   -3.327783    2.758258   -0.241155
C   -1.576632    3.378391   -1.810766
C   -3.943705    3.155289   -1.572009
H   -3.463494    3.553190    0.505288
H   -3.711746    1.823134    0.176829
C   -2.882465    4.079444   -2.159352
H   -1.270484    2.660229   -2.584072
H   -0.736862    4.058667   -1.635417
H   -4.064521    2.264225   -2.204334
H   -4.921860    3.629069   -1.451946
H   -2.986431    4.236734   -3.236300
H   -2.928618    5.059710   -1.667894
N   -1.900329    2.630218   -0.581038
C    3.741698    0.460785   -0.039191
C    3.068708    1.372576    0.839146
C    3.416185   -0.876266    0.380097
C    2.382292    0.608671    1.846517
C    2.600362   -0.772799    1.565556
C    4.586673    0.796424   -1.212071
H    4.304154    0.191800   -2.083444
H    4.506993    1.853400   -1.481624
H    5.639370    0.581480   -0.983524
C    3.085490    2.854338    0.734233
H    3.962104    3.262486    1.253992
H    3.134289    3.180251   -0.310174
H    2.193098    3.297493    1.187503
C    1.639178    1.170978    3.005474
H    2.320041    1.323436    3.853286
H    1.195784    2.142921    2.764658
H    0.837584    0.502996    3.338473
C    2.124615   -1.931946    2.359660
H    2.951827   -2.317413    2.970967
H    1.307865   -1.661111    3.034150
H    1.791406   -2.754737    1.715221
C    3.995852   -2.122700   -0.185881
H    4.135776   -2.046706   -1.270236
H    4.982381   -2.305985    0.260686
H    3.370504   -2.995956    0.026673
C   -0.489881   -1.112996   -0.097993
H   -0.086341   -2.101240    0.140376
C   -1.487719   -1.147951   -1.247315
H   -1.058600   -1.672537   -2.105483
H   -1.729241   -0.133109   -1.592694
C    1.403098   -3.001413   -2.255677
H    0.479685   -3.237392   -2.799483
H    1.238060   -3.231727   -1.197286
H    2.204745   -3.633437   -2.649494
C    1.766868   -1.561136   -2.484390
O    2.630877   -1.218391   -3.298490
N    1.065284   -0.580574   -1.848468
C   -2.741232   -1.857791   -0.795059
C   -2.710746   -3.237954   -0.573621
C   -3.932689   -1.166492   -0.571549
C   -3.845609   -3.911339   -0.134758
H   -1.785952   -3.787046   -0.757634
C   -5.071638   -1.837466   -0.135053
H   -3.967597   -0.092820   -0.761197
C   -5.029141   -3.210901    0.088491
H   -3.809391   -4.986321    0.028637
H   -5.995515   -1.286682    0.028057
H   -5.918299   -3.736323    0.429625
76
TS13,1 Gsolv= -2034.3673684 
Rh    1.496086   -0.383320   -0.190138
C   -0.414367    0.644877    1.760444
C    0.063083    1.854958    1.222176
C   -0.124941    0.373148    3.101636
C    0.792747    2.751465    2.006667
C    0.618422    1.254503    3.879243
H   -0.506433   -0.546958    3.543983
C    1.075831    2.451487    3.334050
H    1.150555    3.678938    1.561489
H    0.828956    1.012022    4.918111
H    1.647032    3.150232    3.939814
O    0.506463    1.350836   -1.042551
C   -0.069209    2.128218   -0.231881
C   -1.608497    4.047271    0.166280
C   -0.929591    3.442579   -2.098260
C   -2.656689    4.506347   -0.834145
H   -1.023062    4.894251    0.548808
H   -2.012378    3.487850    1.015456
C   -1.848367    4.656781   -2.118926
H   -1.393806    2.560389   -2.560428
H    0.040348    3.604340   -2.579482
H   -3.418442    3.723721   -0.954124
H   -3.154944    5.426960   -0.518457
H   -2.465167    4.686947   -3.020952
H   -1.254912    5.579273   -2.082175
N   -0.748215    3.179715   -0.658777
C    2.901149   -1.954082    0.234886
C    2.910117   -1.663476   -1.170717
C    3.281914   -0.749868    0.919007
C    3.294551   -0.273120   -1.344360
C    3.537852    0.283417   -0.059242
C    2.644080   -3.278319    0.855463
H    2.222742   -3.177645    1.862356
H    1.949750   -3.868234    0.251336
H    3.586921   -3.833973    0.943981
C    2.634613   -2.626031   -2.259684
H    1.741643   -3.217050   -2.033025
H    2.496781   -2.123314   -3.221083
H    3.489011   -3.311226   -2.351920
C    3.370643    0.425003   -2.649973
H    4.253063    0.080678   -3.205024
H    2.489581    0.207224   -3.264855
H    3.446212    1.508562   -2.525297
C    3.942224    1.680505    0.242913
H    5.035147    1.773340    0.199374
H    3.520565    2.387798   -0.479327
H    3.624006    1.982799    1.246291
C    3.391979   -0.577123    2.383967
H    3.018521    0.402268    2.706056
H    2.847881   -1.355168    2.927364
H    4.449853   -0.635401    2.675392
C   -1.279482   -0.342512    0.994841
H   -1.688516   -0.993576    1.774976
C   -2.506149    0.318523    0.325177
H   -2.248410    0.688715   -0.676676
H   -2.789655    1.192073    0.931290
N   -0.478829   -1.172977    0.061642
C   -0.582285   -2.556821    0.150579
O   -0.039889   -3.265272   -0.692912
C   -1.346338   -3.209356    1.277978
H   -1.241745   -4.290705    1.168630
H   -0.947369   -2.909537    2.256228
H   -2.412855   -2.954007    1.261778
Cl   -1.028698   -0.914943   -2.893610
H   -0.768831   -0.987459   -1.513456
C   -3.676757   -0.626113    0.261219
C   -4.425068   -0.865209    1.419898
C   -4.008510   -1.319694   -0.902943
C   -5.468710   -1.783564    1.419250
H   -4.177633   -0.322871    2.333673
C   -5.053923   -2.241155   -0.907114
H   -3.437361   -1.139690   -1.812581
C   -5.783597   -2.479326    0.253064
H   -6.040461   -1.955556    2.328921
H   -5.297025   -2.774965   -1.823554
H   -6.599167   -3.199199    0.249345
77
TS14,15 Gsolv= -1762.0175824 
Rh   -0.327856   -0.730996   -0.499134
C    2.549122   -0.546530    1.522191
C    3.026428    0.104800    0.376057
C    3.422827   -1.428010    2.172409
C    4.329499   -0.127691   -0.085263
C    4.709027   -1.668908    1.709635
H    3.072463   -1.930332    3.074090
C    5.169085   -1.016594    0.568325
H    4.673852    0.392792   -0.978467
H    5.354038   -2.364092    2.241867
H    6.173660   -1.195205    0.193772
O    1.242787    0.616218   -1.171338
C    2.204895    1.025929   -0.457101
C    3.564391    2.976792    0.324383
C    1.760037    3.275951   -1.288168
C    3.052746    4.407303    0.376477
H    4.540493    2.920232   -0.175767
H    3.643772    2.490122    1.300386
C    2.456237    4.602015   -1.013403
H    0.721810    3.261317   -0.922611
H    1.749300    2.988633   -2.344548
H    2.270978    4.493707    1.142661
H    3.847132    5.119618    0.614855
H    1.766651    5.447875   -1.077906
H    3.257836    4.761483   -1.745649
N    2.542878    2.306406   -0.501129
C    0.771155   -2.629819   -0.981865
C   -0.050826   -2.911451    0.137666
C   -0.077700   -2.267410   -2.111674
C   -1.402366   -2.601905   -0.240794
C   -1.414176   -2.275387   -1.662099
C    2.235136   -2.846243   -1.095236
H    2.707144   -2.079699   -1.719046
H    2.729461   -2.857126   -0.119195
H    2.415605   -3.815944   -1.579989
C    0.381343   -3.518835    1.421387
H    1.426121   -3.288106    1.653546
H   -0.245902   -3.205150    2.262304
H    0.296647   -4.611725    1.348673
C   -2.622177   -2.790027    0.585186
H   -2.386078   -2.846402    1.651954
H   -3.335655   -1.972416    0.433819
H   -3.120541   -3.726284    0.297201
C   -2.642724   -1.989090   -2.446860
H   -3.149709   -2.928762   -2.702195
H   -3.349765   -1.381021   -1.871028
H   -2.416710   -1.463109   -3.380054
C    0.429786   -1.974298   -3.477118
H   -0.351422   -1.559437   -4.121382
H    1.264443   -1.263988   -3.445695
H    0.804061   -2.891879   -3.950435
C    1.208995   -0.323615    2.177700
H    1.386832    0.318228    3.060847
H    0.882706   -1.280748    2.605297
C    0.079637    0.314555    1.404567
H    0.376950    1.277399    0.970165
C   -2.023224    1.459504   -1.801991
C   -3.997474    1.580135   -0.590260
N   -1.625706    0.582315   -0.959542
O   -3.439159    0.607382   -0.018229
O   -3.178627    2.086875   -1.688158
O   -5.047773    2.150958   -0.424619
C   -1.208542    1.807203   -3.000615
H   -1.109040    2.896013   -3.062297
H   -0.219973    1.345236   -2.953787
H   -1.746076    1.463128   -3.892144
C   -1.155912    0.526865    2.182538
C   -1.811071    1.765961    2.096221
C   -1.696141   -0.445052    3.038495
C   -2.961982    2.024408    2.824233
H   -1.406858    2.530045    1.429689
C   -2.862293   -0.197357    3.752100
H   -1.202514   -1.410643    3.142205
C   -3.501960    1.036125    3.645550
H   -3.452291    2.991891    2.738461
H   -3.271082   -0.968180    4.402200
H   -4.413520    1.228897    4.206661
74
TS15,16 Gsolv= -1573.4709852 
 Rh    0.724435   -0.971885   -0.342203
 C   -2.166397    2.038986   -1.230328
 C   -2.903673    0.864072   -0.973656
 C   -2.874266    3.188379   -1.590747
 C   -4.293238    0.866824   -1.148203
 C   -4.255396    3.187728   -1.743186
 H   -2.314592    4.105578   -1.770003
 C   -4.970240    2.013618   -1.537417
 H   -4.848282   -0.057092   -1.002452
 H   -4.768347    4.100594   -2.036744
 H   -6.047478    1.987630   -1.680030
 O   -1.266962   -0.852209   -1.260074
 C   -2.256664   -0.423633   -0.596455
 C   -3.759801   -0.729986    1.409307
 C   -2.199295   -2.465873    0.723891
 C   -3.465680   -1.657674    2.576796
 H   -4.774705   -0.899405    1.027137
 H   -3.628561    0.328539    1.646108
 C   -3.052974   -2.951752    1.885588
 H   -1.137956   -2.344076    1.008212
 H   -2.225664   -3.114174   -0.159179
 H   -2.633670   -1.247075    3.163263
 H   -4.331037   -1.772303    3.235755
 H   -2.506494   -3.641172    2.535976
 H   -3.939478   -3.475817    1.505501
 N   -2.764957   -1.147990    0.399213
 C    2.854147   -1.130469   -0.172436
 C    2.272315   -2.378344    0.246029
 C    2.569608   -0.955758   -1.582070
 C    1.551999   -2.916021   -0.878496
 C    1.738620   -2.035422   -1.995620
 C    3.709907   -0.234014    0.650828
 H    3.562958    0.818207    0.378706
 H    3.492761   -0.340593    1.718851
 H    4.770379   -0.475014    0.499550
 C    2.410466   -3.025334    1.575865
 H    2.665450   -2.301219    2.355894
 H    1.490647   -3.542688    1.872535
 H    3.210948   -3.777278    1.545300
 C    0.773391   -4.181272   -0.888469
 H    0.407837   -4.440940    0.110405
 H   -0.084978   -4.120494   -1.566691
 H    1.404961   -5.010751   -1.234553
 C    1.146868   -2.190852   -3.351180
 H    1.875840   -2.632492   -4.043199
 H    0.266180   -2.840224   -3.334006
 H    0.844018   -1.221618   -3.764762
 C    3.059531    0.137734   -2.457688
 H    2.272981    0.505435   -3.127480
 H    3.449442    0.980711   -1.879505
 H    3.872484   -0.238472   -3.095035
 C   -0.665781    2.169088   -1.127164
 H   -0.348457    2.959132   -1.825221
 H   -0.154901    1.258295   -1.490894
 C   -0.163235    2.503566    0.229963
 H   -0.879858    2.547628    1.050381
 C   -0.302875    0.302283    2.260743
 C    0.558009   -0.364269    3.305417
 H    0.364354    0.095663    4.279259
 H    0.292264   -1.428467    3.366331
 H    1.624898   -0.294185    3.064215
 O   -1.374090    0.841587    2.553398
 N    0.183942    0.278853    0.994292
 C    1.151336    3.002477    0.468174
 C    1.538817    3.332563    1.787458
 C    2.112397    3.119033   -0.558822
 C    2.827537    3.751202    2.065031
 H    0.802801    3.242079    2.586391
 C    3.402079    3.548002   -0.273976
 H    1.843334    2.879301   -1.585931
 C    3.767218    3.861269    1.034609
 H    3.108896    3.999869    3.085731
 H    4.129871    3.638521   -1.077977
 H    4.778719    4.195216    1.253410
76
TS16,1 Gsolv= -2034.3421505 
Rh    0.595570   -1.097941   -0.278936
C   -1.609176    2.380008   -1.159798
C   -2.588831    1.363367   -1.209091
C   -2.053210    3.703511   -1.234190
C   -3.929168    1.697554   -1.442287
C   -3.391918    4.029867   -1.409028
H   -1.312721    4.500087   -1.171070
C   -4.335246    3.018503   -1.550068
H   -4.665725    0.907792   -1.560749
H   -3.691706    5.073724   -1.464940
H   -5.379717    3.253696   -1.737278
O   -1.124545   -0.512689   -1.412744
C   -2.221898   -0.050309   -0.970812
C   -4.266587   -0.551705    0.469354
C   -2.603797   -2.239471   -0.016652
C   -4.243278   -1.586588    1.579976
H   -5.139213   -0.705347   -0.179867
H   -4.253150    0.481909    0.821898
C   -3.697212   -2.817202    0.867549
H   -1.632643   -2.205557    0.508687
H   -2.448446   -2.776191   -0.958611
H   -3.553603   -1.260744    2.371832
H   -5.231429   -1.736726    2.023428
H   -3.309603   -3.584427    1.545275
H   -4.480695   -3.274954    0.250520
N   -3.032723   -0.859486   -0.284107
C    2.527086   -1.861765    0.292661
C    1.537745   -2.849832    0.593940
C    2.497054   -1.660948   -1.130952
C    0.879171   -3.235570   -0.641614
C    1.447580   -2.482245   -1.692893
C    3.487850   -1.230033    1.234048
H    3.717629   -0.199053    0.937692
H    3.096719   -1.213422    2.256087
H    4.430019   -1.793184    1.243476
C    1.302573   -3.536234    1.884693
H    1.852419   -3.080409    2.710205
H    0.239546   -3.589383    2.145095
H    1.652624   -4.572735    1.776074
C   -0.135770   -4.308569   -0.759999
H   -0.772364   -4.379918    0.127272
H   -0.767004   -4.183014   -1.644634
H    0.388053   -5.269252   -0.862049
C    1.061294   -2.494288   -3.124627
H    1.065844   -1.478872   -3.538311
H    1.776617   -3.091176   -3.705292
H    0.063368   -2.918649   -3.268118
C    3.467913   -0.898619   -1.939920
H    2.992604   -0.365317   -2.770348
H    4.056844   -0.201252   -1.341476
H    4.156375   -1.630897   -2.388064
C   -0.113876    2.176650   -1.092275
H    0.326929    3.071009   -1.548844
H    0.181432    1.336589   -1.728352
C    0.556573    2.044639    0.288925
H    0.093367    2.787494    0.960541
C    0.689333    0.598314    2.232620
C    0.242903   -0.652945    2.944051
H   -0.360601   -0.347291    3.806277
H   -0.352146   -1.324321    2.315784
H    1.115049   -1.185026    3.336472
O    1.252741    1.480567    2.863623
N    0.286312    0.707214    0.901673
Cl   -2.264618    1.575125    2.192668
H   -1.186045    1.040810    1.454325
C    2.023431    2.438621    0.167303
C    2.623109    3.266210    1.122847
C    2.780698    2.075633   -0.947074
C    3.943482    3.679519    0.986848
H    2.042888    3.577144    1.986714
C    4.105818    2.483727   -1.089477
H    2.324562    1.481709   -1.735938
C    4.695861    3.282474   -0.116729
H    4.385902    4.322620    1.744960
H    4.669856    2.183878   -1.971554
H    5.728263    3.608105   -0.224344
53
TS1,6 Gsolv= -1517.0059107 
Rh    0.936834   -0.202547    0.082870
C   -1.607327    1.280164   -0.272596
C    0.139875    2.861905    0.252161
C   -2.450101    2.328896   -0.644312
C   -0.712674    3.910859   -0.088456
H    1.145353    3.086340    0.609021
C   -1.994170    3.641768   -0.558889
H   -3.448947    2.143433   -1.027557
H   -0.371056    4.940016   -0.000870
H   -2.648586    4.456953   -0.857074
O   -0.980791   -0.987944   -0.301976
C   -1.948747   -0.157793   -0.296283
C   -4.449226    0.080015   -0.049543
C   -3.396318   -2.104531   -0.264762
C   -5.366303   -1.004633    0.493682
H   -4.830293    0.474232   -1.001458
H   -4.295810    0.912511    0.642975
C   -4.909473   -2.243743   -0.265233
H   -2.943938   -2.519670    0.645893
H   -2.900604   -2.562785   -1.125975
H   -5.192267   -1.132964    1.569829
H   -6.421298   -0.759881    0.343238
H   -5.233598   -3.181284    0.194406
H   -5.290821   -2.218137   -1.294118
N   -3.184396   -0.642756   -0.277387
C    3.050612    0.038991    0.401081
C    2.773443   -1.394009    0.388116
C    2.701687    0.568776   -0.871940
C    2.205745   -1.730881   -0.858808
C    2.100346   -0.507549   -1.633799
C    3.672658    0.786882    1.524053
H    3.329208    1.827030    1.548777
H    3.441571    0.328124    2.490343
H    4.765235    0.798601    1.413909
C    3.005364   -2.296359    1.541561
H    2.647827   -1.848597    2.475657
H    2.511188   -3.262572    1.409002
H    4.082316   -2.475577    1.661537
C    1.724015   -3.061719   -1.311415
H    1.648522   -3.768626   -0.480211
H    0.738492   -2.986533   -1.784685
H    2.413427   -3.483467   -2.053974
C    1.563175   -0.402991   -3.010464
H    2.358617   -0.616841   -3.737775
H    0.756152   -1.123885   -3.178131
H    1.182569    0.603131   -3.215025
C    2.945675    1.944383   -1.370625
H    2.121418    2.308047   -1.992786
H    3.106867    2.653304   -0.553270
H    3.852012    1.942382   -1.990990
C   -0.274381    1.532524    0.139722
H   -0.076171    0.848223    1.669914
Cl   -0.065358    0.100602    2.869898
61
TS17,18 Gsolv= -1452.6112537 
Rh    0.625541   -0.319612    0.217833
C   -0.722442   -1.422607   -0.863306
C   -2.053740   -0.963799   -0.793982
C   -0.385911   -2.516727   -1.644754
C   -3.052139   -1.696034   -1.452595
C   -1.388265   -3.211388   -2.321479
H    0.650307   -2.842474   -1.728799
C   -2.716830   -2.814236   -2.204671
H   -4.095489   -1.410940   -1.386583
H   -1.126722   -4.071503   -2.933973
H   -3.499611   -3.371533   -2.712157
O   -1.144839    0.745960    0.520619
C   -2.205980    0.276119   -0.017824
C   -4.644072    0.767683   -0.466469
C   -3.321426    2.147706    1.045693
C   -5.359450    2.079488   -0.175511
H   -5.167337   -0.083260   -0.009580
H   -4.523192    0.580818   -1.537492
C   -4.794299    2.491955    1.176683
H   -2.750797    2.946587    0.553191
H   -2.825991    1.914421    1.993590
H   -5.093426    2.822539   -0.937922
H   -6.446005    1.958255   -0.181223
H   -4.948883    3.548977    1.408829
H   -5.250290    1.895016    1.977029
N   -3.330423    0.952605    0.176873
C    2.331653   -1.602662    0.749774
C    2.550911   -0.307737    1.347050
C    1.161843   -2.183771    1.365338
C    1.469886   -0.051954    2.246841
C    0.602450   -1.214047    2.240302
C    3.241113   -2.272086   -0.214655
H    2.727307   -3.057171   -0.777980
H    3.669988   -1.557473   -0.925411
H    4.075413   -2.741279    0.323491
C    3.694209    0.590722    1.049380
H    4.022017    0.494481    0.008926
H    3.447875    1.639514    1.238024
H    4.546833    0.318917    1.685569
C    1.240905    1.158435    3.075457
H    1.989866    1.930933    2.885817
H    0.249761    1.586916    2.881401
H    1.279266    0.894201    4.140067
C   -0.622896   -1.372470    3.063822
H   -0.372828   -1.854971    4.017910
H   -1.080729   -0.404397    3.290936
H   -1.365959   -2.001307    2.561108
C    0.674407   -3.573305    1.192731
H   -0.412987   -3.643142    1.295507
H    0.964317   -4.002842    0.230211
H    1.122127   -4.195433    1.979467
C    1.895469    1.175681   -2.151961
O    1.494977    2.923017   -0.189091
O    2.541818    2.283098   -2.201958
C    2.410406    3.297223   -0.896271
O    3.257438    4.137897   -1.004647
N    1.108782    0.757372   -1.219401
C    2.027712    0.258438   -3.338917
H    1.452898   -0.663372   -3.216098
H    1.678149    0.794671   -4.226969
H    3.090041    0.023983   -3.465116
58
TS18,19 Gsolv= -1264.0536133 
Rh    1.009328   -0.316099    0.134199
C   -0.110948    1.438167    0.431092
C   -1.358273    1.383489   -0.209070
C    0.349971    2.605997    1.009576
C   -2.058128    2.575572   -0.418905
C   -0.378156    3.783001    0.822583
H    1.277014    2.618874    1.579144
C   -1.555321    3.772721    0.080465
H   -2.986267    2.578632   -0.983694
H   -0.012684    4.712786    1.252883
H   -2.099499    4.697515   -0.091836
O   -0.898989   -0.885299   -0.630841
C   -1.792009    0.022540   -0.565461
C   -4.259411    0.456624   -0.413555
C   -3.389544   -1.740978   -0.991720
C   -5.271745   -0.625570   -0.071214
H   -4.592988    1.053014   -1.273338
H   -4.040378    1.126270    0.423057
C   -4.907721   -1.746538   -1.035624
H   -3.003419   -2.323507   -0.142613
H   -2.907531   -2.108334   -1.902825
H   -5.118021   -0.955430    0.964957
H   -6.301149   -0.270835   -0.172042
H   -5.321522   -2.718490   -0.753664
H   -5.258864   -1.505738   -2.047489
N   -3.057272   -0.320477   -0.771872
C    3.064650    0.406589    0.187375
C    3.074724   -1.026348    0.158863
C    2.483741    0.863153   -1.060455
C    2.436304   -1.455504   -1.058110
C    2.086918   -0.277820   -1.809596
C    3.680428    1.236844    1.255845
H    3.461484    2.300059    1.126487
H    3.327534    0.930344    2.247916
H    4.771166    1.115234    1.242746
C    3.614453   -1.901363    1.228734
H    3.568841   -1.409587    2.205479
H    3.071190   -2.849903    1.290265
H    4.667502   -2.132533    1.019222
C    2.206129   -2.858935   -1.488282
H    2.202485   -3.544657   -0.635322
H    1.250556   -2.962519   -2.013831
H    2.998046   -3.182664   -2.176364
C    1.411003   -0.252985   -3.131516
H    2.153266   -0.136434   -3.932040
H    0.859102   -1.179152   -3.318888
H    0.711130    0.587164   -3.205427
C    2.375832    2.266190   -1.534910
H    1.416756    2.456427   -2.030373
H    2.495161    2.991261   -0.725951
H    3.167818    2.450537   -2.273015
C   -0.931352   -0.877673    2.267378
O   -1.990663   -0.259724    2.252978
N    0.301663   -0.469618    1.879452
C   -0.822404   -2.295001    2.808020
H    0.206425   -2.614731    2.999311
H   -1.406950   -2.359319    3.731238
H   -1.264324   -2.962024    2.057836
60
TS19,1 Gsolv= -1724.9575986 
C   -1.788917    1.024477   -0.849650
C   -0.604247    3.124946   -0.717576
C   -2.598063    1.563450   -1.854162
C   -1.422224    3.647709   -1.710201
H    0.196687    3.733932   -0.305100
C   -2.427245    2.872360   -2.281655
H   -3.345995    0.933224   -2.330242
H   -1.260416    4.668164   -2.049309
H   -3.056889    3.275664   -3.069774
O   -0.817460   -1.132085   -0.531746
C   -1.873076   -0.421683   -0.545793
C   -4.336090   -0.350341   -0.095729
C   -3.121533   -2.463592   -0.108005
C   -5.079084   -1.390824    0.727544
H   -4.858832   -0.155645   -1.041246
H   -4.174236    0.600902    0.420334
C   -4.607284   -2.703166    0.111828
H   -2.529197   -2.696467    0.787350
H   -2.694958   -3.015901   -0.951361
H   -4.765097   -1.329610    1.777610
H   -6.162442   -1.249490    0.683127
H   -4.791184   -3.574354    0.746245
H   -5.109377   -2.870198   -0.849876
N   -3.043817   -1.012522   -0.360794
C   -0.782702    1.816019   -0.252464
N    0.055856    1.250211    0.733349
C    0.650641    2.038577    1.731573
C   -0.092657    3.235156    2.263997
H    0.444716    4.155983    2.010921
H   -1.122243    3.318392    1.907296
H   -0.090621    3.150297    3.355534
O    1.677951    1.659275    2.269591
Rh    1.100272   -0.413757   -0.049444
C    2.234556   -1.608720   -1.431095
C    2.569950   -1.986633   -0.108765
C    3.117906    0.272802   -0.327822
C    3.114209   -0.820832    0.580631
C    2.529384   -0.195808   -1.564924
C    1.611756   -2.453440   -2.480191
H    0.893261   -1.879113   -3.074571
H    2.382219   -2.831465   -3.164155
H    1.090114   -3.312518   -2.047947
C    2.379462   -3.310965    0.529167
H    1.726323   -3.958931   -0.061905
H    3.349147   -3.813838    0.642290
H    1.950850   -3.203328    1.532612
C    3.583023   -0.842290    1.985571
H    2.812713   -1.258570    2.646846
H    4.466428   -1.489959    2.065615
H    3.836360    0.156131    2.345493
C    3.630636    1.646973   -0.100737
H    3.769684    1.853983    0.962171
H    4.592665    1.767404   -0.615660
H    2.944625    2.399271   -0.507401
C    2.286911    0.619717   -2.776365
H    2.255957    1.688362   -2.543327
H    3.096072    0.455256   -3.501486
H    1.346544    0.337208   -3.263989
Cl   -1.513725   -0.202907    2.770928
H   -0.791838    0.449035    1.751417
68
TS4,5 Gsolv= -1403.0293863 
Rh   -1.068126   -0.128672   -0.215445
C    0.202040   -0.914786    1.474219
C    1.322940   -1.514038    0.851389
C   -0.311776   -1.523300    2.625107
C    1.850544   -2.715893    1.320510
C    0.230696   -2.708751    3.115207
H   -1.147087   -1.056654    3.148084
C    1.293801   -3.313790    2.449530
H    2.672278   -3.208087    0.806666
H   -0.181223   -3.169740    4.010410
H    1.699750   -4.254393    2.813697
O    0.955928   -0.117322   -1.011762
C    1.800312   -0.796533   -0.354241
C    4.242683   -1.309997   -0.008575
C    3.478685   -0.050669   -1.946201
C    5.372704   -0.454596   -0.558781
H    4.414751   -2.370060   -0.239980
H    4.087448   -1.205608    1.069129
C    4.979145   -0.287094   -2.021542
H    3.236569    1.009452   -1.791689
H    2.923506   -0.397459   -2.823993
H    5.381909    0.520062   -0.053482
H    6.349566   -0.925200   -0.416833
H    5.498658    0.533660   -2.523347
H    5.188981   -1.211750   -2.574741
N    3.069730   -0.814738   -0.752623
C   -3.060387   -0.765343    0.219147
C   -3.104120    0.255920   -0.790520
C   -2.319228   -1.888100   -0.316132
C   -2.348609   -0.196197   -1.922848
C   -1.876003   -1.531229   -1.624494
C   -3.738316   -0.698898    1.540328
H   -3.347940   -1.449700    2.233524
H   -3.615066    0.287565    2.001395
H   -4.815430   -0.876637    1.422029
C   -3.770695    1.574120   -0.651704
H   -3.805088    1.898052    0.393396
H   -3.264955    2.349560   -1.235214
H   -4.804851    1.500559   -1.013043
C   -2.093423    0.549781   -3.182150
H   -2.210135    1.628761   -3.039975
H   -1.078351    0.364944   -3.551464
H   -2.794337    0.235342   -3.966448
C   -1.055396   -2.378289   -2.524259
H   -1.713494   -2.971670   -3.173038
H   -0.409805   -1.774010   -3.169314
H   -0.429153   -3.077105   -1.959207
C   -2.118061   -3.211554    0.327489
H   -1.110837   -3.602108    0.146570
H   -2.279975   -3.170849    1.407671
H   -2.831226   -3.932548   -0.093401
C    0.536465    3.845086    0.826225
C    0.831449    4.370682    2.227094
H    1.631925    3.801940    2.710919
H    1.144625    5.420331    2.165071
H   -0.058322    4.321154    2.867425
C    1.813837    3.879887   -0.023873
H    2.610125    3.276504    0.430284
H    1.624752    3.503205   -1.037692
H    2.172872    4.913574   -0.106695
C   -0.547735    4.687259    0.164080
H   -0.736977    4.365556   -0.865742
H   -1.493340    4.629658    0.718366
H   -0.231867    5.737722    0.141501
C    0.131458    2.378595    0.879688
O   -0.686482    1.952451    0.015875
O    0.676637    1.632839    1.746692
H    0.272544    0.412005    1.537947
67
TS7,8 Gsolv= -1365.6006893 
Rh   -1.131696   -0.228915   -0.030827
C   -0.438781    1.558710   -1.036644
C    0.665603    2.080168   -0.316536
C   -1.275595    2.459386   -1.704571
C    0.868171    3.459369   -0.235288
C   -1.065086    3.830698   -1.618038
H   -2.106434    2.079106   -2.299399
C    0.003216    4.336334   -0.880491
H    1.682301    3.855846    0.366847
H   -1.744363    4.510410   -2.128342
H    0.160776    5.408827   -0.803894
O    0.833999    0.041687    0.828051
C    1.435756    1.092965    0.461378
C    3.668494    2.218936    0.205068
C    3.409754    0.236344    1.592747
C    4.985053    1.462184    0.280312
H    3.712910    3.135473    0.809846
H    3.364969    2.485348   -0.812249
C    4.858315    0.704598    1.597211
H    3.290490   -0.738130    1.098719
H    2.961103    0.165158    2.589455
H    5.056338    0.757378   -0.559300
H    5.848735    2.131887    0.239835
H    5.556988   -0.132213    1.686213
H    5.035665    1.386089    2.439154
N    2.715547    1.263370    0.794270
C   -3.279377   -0.444252   -0.177666
C   -2.757936   -1.672934    0.365748
C   -3.041878    0.615326    0.785370
C   -2.065922   -1.350054    1.564048
C   -2.261777    0.075474    1.828246
C   -4.070561   -0.325970   -1.431800
H   -4.021536    0.687894   -1.844017
H   -3.711205   -1.024953   -2.196214
H   -5.128313   -0.557035   -1.246658
C   -2.930356   -3.023682   -0.230700
H   -2.956331   -2.988416   -1.325517
H   -2.133596   -3.710322    0.074182
H   -3.884033   -3.456570    0.099615
C   -1.329624   -2.284112    2.456981
H   -1.088499   -3.222529    1.947171
H   -0.391129   -1.840541    2.808548
H   -1.930328   -2.526120    3.344061
C   -1.721320    0.809083    3.003437
H   -2.444127    0.804411    3.830229
H   -0.798092    0.348716    3.370125
H   -1.505399    1.855237    2.756125
C   -3.512006    2.021184    0.680081
H   -2.795959    2.721016    1.127661
H   -3.673097    2.322060   -0.360189
H   -4.466669    2.140741    1.209089
C   -0.203370    0.031460   -2.135321
H    0.742198    0.452166   -2.479167
H   -1.007795    0.210978   -2.848205
C   -0.149715   -1.308275   -1.598196
H   -0.949486   -1.978153   -1.923776
C    1.111979   -2.007885   -1.293959
C    1.045132   -3.322369   -0.807578
C    2.380243   -1.443083   -1.486279
C    2.195912   -4.040520   -0.509564
H    0.064963   -3.780824   -0.669018
C    3.534128   -2.165018   -1.197845
H    2.476542   -0.427159   -1.870281
C    3.449929   -3.464005   -0.702476
H    2.115111   -5.058229   -0.133338
H    4.508861   -1.708256   -1.362962
H    4.353636   -4.025571   -0.477487
67
TS8,9S Gsolv= -1365.6173625 
Rh   -0.730167   -0.836744    0.082577
C    1.570129    0.024444    2.078764
C    2.590022   -0.293866    1.160169
C    1.872202    0.000907    3.442353
C    3.861564   -0.638309    1.627263
C    3.142264   -0.333184    3.896856
H    1.089572    0.253039    4.156034
C    4.141069   -0.663119    2.987540
H    4.633922   -0.917347    0.913861
H    3.347806   -0.341435    4.964478
H    5.132888   -0.942651    3.332860
O    1.291812   -0.975083   -0.734248
C    2.313209   -0.380584   -0.296363
C    4.277517    1.084709   -0.885589
C    2.851571    0.124828   -2.608811
C    4.311195    1.949637   -2.135749
H    5.216645    0.526656   -0.771843
H    4.087007    1.638968    0.037871
C    3.961211    0.954788   -3.236163
H    1.859353    0.578198   -2.757969
H    2.804384   -0.908136   -2.968797
H    3.540295    2.729257   -2.069056
H    5.280815    2.435833   -2.274313
H    3.642229    1.427389   -4.169164
H    4.828546    0.319301   -3.456824
N    3.167156    0.156689   -1.168931
C   -2.655847   -0.514175   -1.082334
C   -1.772033   -1.329714   -1.819108
C   -2.869029   -1.147729    0.203640
C   -1.516763   -2.541020   -1.041114
C   -2.237784   -2.448506    0.173966
C   -3.291272    0.750109   -1.525735
H   -2.749873    1.212778   -2.357307
H   -4.314748    0.542941   -1.866924
H   -3.360584    1.479621   -0.711665
C   -1.216770   -1.066201   -3.173378
H   -1.817721   -1.564629   -3.945962
H   -1.200765    0.006058   -3.398460
H   -0.193174   -1.447350   -3.260147
C   -0.676156   -3.675570   -1.506336
H   -0.427919   -4.356635   -0.686455
H   -1.204216   -4.251876   -2.277928
H    0.261158   -3.319948   -1.948896
C   -2.353733   -3.484819    1.236982
H   -3.238950   -4.109123    1.056595
H   -1.480233   -4.143776    1.262894
H   -2.467765   -3.031997    2.227271
C   -3.787005   -0.666312    1.270909
H   -3.411433   -0.925168    2.268035
H   -3.923431    0.419168    1.227122
H   -4.776049   -1.131822    1.160085
C    0.181254    0.394591    1.688685
H   -0.472263    0.514499    2.554998
H   -0.217245   -1.259332    1.532802
C   -0.102630    1.210669    0.557463
H    0.725903    1.420178   -0.124728
C   -1.129677    2.259948    0.510520
C   -2.090329    2.463109    1.511661
C   -1.126277    3.128917   -0.590700
C   -3.014358    3.497458    1.407121
H   -2.113695    1.815390    2.387277
C   -2.045918    4.165128   -0.692430
H   -0.384930    2.976000   -1.377044
C   -2.997136    4.353592    0.307409
H   -3.748550    3.641439    2.197117
H   -2.019609    4.828415   -1.554332
H   -3.717392    5.165064    0.234103
67
TS9R,10 Gsolv= -1365.6236302 
Rh   -0.661588   -0.605187   -0.424007
C    1.204872   -0.123281    1.883172
C    2.379300   -0.241005    1.109660
C    1.256624   -0.542319    3.221319
C    3.549283   -0.748688    1.682947
C    2.421959   -1.047015    3.780626
H    0.356531   -0.454954    3.828535
C    3.577543   -1.152097    3.010736
H    4.437479   -0.865642    1.065610
H    2.427742   -1.360811    4.821746
H    4.491123   -1.557908    3.436953
O    1.424737   -0.492103   -1.061726
C    2.348069   -0.004281   -0.351580
C    4.351051    1.513657   -0.283398
C    3.297186    0.917815   -2.395677
C    4.615819    2.592495   -1.321586
H    5.258095    0.923028   -0.095702
H    3.978825    1.891647    0.673221
C    4.495545    1.825378   -2.633510
H    2.348086    1.409257   -2.653636
H    3.340689   -0.031659   -2.938823
H    3.839329    3.366599   -1.260808
H    5.589127    3.070514   -1.180105
H    4.355316    2.469337   -3.505972
H    5.397805    1.222500   -2.798535
N    3.327509    0.681644   -0.941132
C   -1.011454   -2.781320   -0.359492
C   -1.886377   -2.180510    0.574642
C   -1.336946   -2.269354   -1.688311
C   -2.701181   -1.221104   -0.145500
C   -2.409659   -1.352871   -1.556832
C    0.059222   -3.776279   -0.081344
H    0.965561   -3.550655   -0.655420
H    0.326923   -3.794877    0.980704
H   -0.264391   -4.786584   -0.365608
C   -1.945919   -2.451079    2.036221
H   -2.307536   -1.582784    2.597760
H   -2.636505   -3.280106    2.239468
H   -0.966295   -2.732381    2.438421
C   -3.793926   -0.388683    0.424818
H   -3.644648   -0.195082    1.492019
H   -3.868939    0.578426   -0.087343
H   -4.760089   -0.898875    0.311103
C   -3.122842   -0.631191   -2.645815
H   -4.035507   -1.174867   -2.924103
H   -3.423754    0.373675   -2.330317
H   -2.503633   -0.535162   -3.543015
C   -0.665481   -2.706906   -2.941120
H   -0.992213   -3.717846   -3.219726
H   -0.891867   -2.037369   -3.776870
H    0.422974   -2.740070   -2.817014
C   -0.080246    0.388928    1.387382
H   -0.894558    0.230550    2.098098
C   -0.294098    1.412998    0.420976
H   -0.633226    0.823399   -1.158758
H    0.593930    1.875803   -0.024795
C   -1.467605    2.332338    0.521911
C   -2.101117    2.573909    1.743660
C   -1.937287    2.997536   -0.617646
C   -3.194681    3.434088    1.818472
H   -1.732876    2.098450    2.650655
C   -3.023569    3.859318   -0.543566
H   -1.449590    2.819584   -1.577328
C   -3.662976    4.074382    0.676913
H   -3.676169    3.607276    2.778417
H   -3.376034    4.362541   -1.441141
H   -4.517375    4.744628    0.735906
