28
1a Gsolv= -2135.501163
Mn     -0.080500   -1.003900   -0.221800
O      -2.124100   -3.124500   -0.689500
C      -1.428400   -2.225800   -0.485200
O       0.216200   -1.891200    2.552400
C       0.097100   -1.556500    1.448800
O       1.676700   -3.194200   -1.193300
C       1.044600   -2.308700   -0.800200
N      -1.290700    0.573700   -0.024800
O      -3.205700   -0.639300    0.326800
C      -2.669300    0.467800    0.119600
C      -3.435100    1.686300    0.018200
H      -4.515800    1.596400    0.099400
C      -2.823900    2.896400   -0.151200
H      -3.416600    3.807100   -0.215900
C      -1.417800    2.972800   -0.228800
H      -0.922600    3.931200   -0.342800
C      -0.701200    1.799000   -0.151900
N       1.299400    0.511000   -0.082200
O       3.069500   -0.869700    0.187200
H       4.038000   -0.876400    0.266400
C       2.625100    0.384500    0.048900
C       3.493500    1.478000    0.057500
H       4.563400    1.317200    0.161600
C       2.949100    2.743700   -0.054900
H       3.596100    3.617000   -0.047200
C       1.568300    2.895700   -0.152300
H       1.129400    3.886000   -0.205800
C       0.767800    1.763000   -0.150200
30
2a Gsolv= -2136.664953
Mn  -0.128375   -1.040276   -0.251230
N   -1.226181    0.679349   -0.126413
O   -3.242871   -0.401531   -0.003301
H   -2.608621    0.676335   -0.044723
C   -3.263528    1.957844   -0.013152
C   -4.349834    1.955148    0.036768
H   -2.546035    3.123494   -0.033842
C   -3.058323    4.083539   -0.003372
H   -1.141087    3.084146   -0.083675
C   -0.562357    4.001280   -0.078038
H   -0.529458    1.845672   -0.122126
C   -2.304985   -3.020141   -0.711338
O   -1.553811   -2.164069   -0.520726
C   -0.359687   -1.365110    2.683850
O   -0.258781   -1.248582    1.540427
C    1.372225    0.399477   -0.084118
N    3.055097   -1.106238    0.054600
O    2.689401    0.179305   -0.019050
C    3.635264    1.207030   -0.025431
C    4.694632    0.968674    0.024603
H    3.181990    2.510298   -0.097226
C    3.890523    3.334465   -0.109572
H    1.814017    2.759936   -0.143497
C    1.444985    3.778713   -0.189663
H    0.932626    1.687130   -0.126339
C    1.434406   -3.551739   -0.474074
O    0.894921   -2.531463   -0.393079
C   -0.360006   -0.527082   -1.947060
H    0.327179   -0.925292   -1.976486
H    4.023211   -1.178709    0.094040
30
3a Gsolv= -2136.664378
Mn   -1.060518   -0.216324    0.000478
N    0.556123   -0.012967   -1.302529
O   -0.730455    0.359176   -3.126151
H   -0.684408    0.447771   -4.092267
C    0.494009    0.144173   -2.626892
C    1.619432    0.096490   -3.455416
H    1.503032    0.217736   -4.529530
C    2.855581   -0.099499   -2.871717
H    3.750752   -0.146590   -3.485991
C    2.945717   -0.212702   -1.486971
H    3.913597   -0.331815   -1.012690
C    1.781413   -0.154132   -0.733197
O   -3.134864   -1.052672   -1.915789
C   -2.286745   -0.684975   -1.209542
O   -1.915644    2.638932   -0.014125
C   -1.529055    1.542255   -0.007651
N    0.556297   -0.013402    1.304150
O   -0.725852    0.366846    3.129141
H   -0.680078    0.443703    4.096199
C    0.494778    0.130338    2.629938
C    1.617251    0.047749    3.459847
H    1.502125    0.161712    4.534868
C    2.848697   -0.177587    2.876718
H    3.740201   -0.259599    3.492679
C    2.939495   -0.275462    1.490779
H    3.903426   -0.425175    1.016860
C    1.779877   -0.169942    0.735158
O   -3.137303   -1.034227    1.922434
C   -2.288065   -0.673507    1.213930
H   -0.688777   -1.795198    0.004678
33
4a Gsolv= -2325.168200
Mn    0.389776   -0.697262   -0.403989
N    0.625309    1.295668    0.129837
O    2.906801    1.307388    0.461986
H    2.745940    0.483937    1.025980
C    1.782228    1.967874    0.244333
C    1.838000    3.365994    0.134059
H    2.805658    3.854782    0.194524
C    0.660875    4.067688   -0.009843
H    0.675403    5.151158   -0.094029
C   -0.557518    3.382459    0.003779
H   -1.494876    3.925372   -0.052804
C   -0.539177    2.002723    0.088433
O    3.153709   -1.255142   -1.339250
C    2.104718   -0.998293   -0.931924
O   -0.335439   -0.099953   -3.203762
C   -0.040274   -0.332665   -2.112418
N   -1.536117   -0.162662    0.168507
O   -2.290888   -2.283022    0.351252
H   -3.096281   -2.808216    0.495265
C   -2.575733   -0.977814    0.363994
C   -3.877365   -0.510359    0.572671
H   -4.685870   -1.219315    0.730866
C   -4.091252    0.853026    0.570280
H   -5.091181    1.248748    0.726280
C   -3.014670    1.719253    0.384000
H   -3.163762    2.793422    0.407942
C   -1.752566    1.181169    0.195268
O    0.061104   -3.610536   -0.895712
C    0.119654   -2.478599   -0.685912
H    0.595642   -0.919741    1.412138
C    1.500890   -1.445414    1.955147
O    1.219823   -2.541293    2.424260
O    2.534106   -0.741430    2.017966
29
5a Gsolv= -2135.941468
Mn    1.002417   -0.273698    0.000000
N   -0.547839    0.055867    1.296680
O    0.740388    0.555871    3.076347
H    0.722221    0.665722    4.042442
C   -0.474063    0.245103    2.616965
C   -1.586870    0.133603    3.456287
H   -1.473689    0.287303    4.526150
C   -2.806633   -0.170558    2.885610
H   -3.688476   -0.276812    3.511472
C   -2.909722   -0.315910    1.501486
H   -3.870165   -0.519825    1.040553
C   -1.766410   -0.176872    0.735171
O    3.045727   -1.134891    1.987388
C    2.222616   -0.792310    1.257427
O    2.064751    2.459698    0.000000
C    1.664447    1.376268    0.000000
N   -0.547839    0.055867   -1.296680
O    0.740388    0.555871   -3.076347
H    0.722221    0.665722   -4.042442
C   -0.474063    0.245103   -2.616965
C   -1.586870    0.133603   -3.456287
H   -1.473689    0.287303   -4.526150
C   -2.806633   -0.170558   -2.885610
H   -3.688476   -0.276812   -3.511472
C   -2.909722   -0.315910   -1.501486
H   -3.870165   -0.519825   -1.040553
C   -1.766410   -0.176872   -0.735171
O    3.045727   -1.134891   -1.987388
C    2.222616   -0.792310   -1.257427
33
6a Gsolv= -2325.197976
Mn  -0.19412500   -0.86615800    0.37541100
N   -0.92148400    1.03070700   -0.20264900
O   -3.11337000    0.48499200   -0.64360800
H   -2.70532500   -0.28477800   -1.13944500
C   -2.20171200    1.39591200   -0.33962500
C   -2.62110000    2.72473800   -0.16195600
H   -3.67662300    2.95839500   -0.26482400
C   -1.67370400    3.68601600    0.11707500
H   -1.97107600    4.72126300    0.26296800
C   -0.32218400    3.33012000    0.17598700
H    0.44247300    4.07979800    0.35337400
C    0.01752700    2.00206600    0.00062700
O   -2.73464200   -2.27570200    0.99898700
C   -1.77383900   -1.69434000    0.72755400
O   -0.16270700    0.20899100    3.13205400
C   -0.17042300   -0.21184200    2.05490600
N    1.50219400    0.16797600   -0.19243000
O    2.69019000   -1.65631100   -0.91373700
H    1.78866200   -1.90456300   -1.22033900
C    2.66690600   -0.37032400   -0.55622500
C    3.85024900    0.37520900   -0.58483900
H    4.78282100   -0.11328100   -0.85062700
C    3.77029700    1.72831700   -0.31359300
H    4.66899300    2.33933300   -0.33226600
C    2.52689600    2.32495100   -0.08429700
H    2.44328200    3.39989400    0.04051800
C    1.40471000    1.51457900   -0.05528100
O    1.11921600   -3.29333100    1.46311400
C    0.63127000   -2.35258400    1.00131300
H   -0.67542800   -2.19872000   -3.33093400
C   -0.97384800   -1.72609200   -2.37539000
O   -2.16125800   -1.39764900   -2.21901000
O   -0.02441500   -1.58280800   -1.53976200
33
7a Gsolv= -2325.174561
Mn   -0.568285   -0.506461    0.430259
N   -0.120777    1.427239    0.011325
O   -2.249864    1.996076   -0.543537
H   -1.972233    0.624221   -1.295146
C   -1.070684    2.375638   -0.252479
C   -0.663230    3.744409   -0.223674
H   -1.427420    4.508588   -0.341235
C    0.670410    4.060039   -0.120831
H    0.983479    5.102112   -0.131039
C    1.642590    3.043533   -0.069260
H    2.700824    3.282668   -0.099304
C    1.199669    1.736701   -0.025442
O   -3.195257    0.007231    1.729205
C   -2.195498   -0.159019    1.176510
O    0.609632   -0.453788    3.127899
C    0.139418   -0.480635    2.071677
N    1.385431   -0.617212   -0.308075
O    1.324783   -2.817508   -0.794575
H    1.891310   -3.580980   -0.996477
C    2.070121   -1.720142   -0.612453
C    3.462452   -1.738099   -0.740968
H    3.972101   -2.666164   -0.987946
C    4.150285   -0.555929   -0.540885
H    5.234162   -0.537879   -0.619231
C    3.447999    0.615580   -0.260749
H    3.970726    1.557505   -0.127948
C    2.066760    0.556970   -0.169691
O   -1.218068   -3.389612    0.798392
C   -0.923387   -2.287501    0.615607
H   -1.836482   -2.135499   -2.201979
C   -2.352441   -1.183224   -1.991558
O   -3.530694   -0.986978   -2.152090
O   -1.494121   -0.257069   -1.542007
60
8a Gsolv= -2786.777255
Mn    2.612374   -0.251280   -0.995694
N    3.273894   -0.916456    0.815484
O    4.181981   -2.868738    0.029138
H   -2.964072    0.590503    0.202692
C    3.859840   -2.154763    1.006390
C    4.069855   -2.571379    2.369849
H    4.507097   -3.555282    2.525101
C    3.741929   -1.756696    3.421947
H    3.913494   -2.086698    4.445347
C    3.199316   -0.481528    3.182504
H    2.972380    0.188384    4.005219
C    2.991999   -0.108697    1.866312
O    2.507074   -2.854885   -2.422299
C    2.603987   -1.885974   -1.797199
O    5.350876    0.276644   -1.958498
C    4.272981    0.071229   -1.578285
N    2.500566    1.477369    0.154049
O    2.313660    2.898023   -1.594554
H    2.096771    3.818363   -1.815448
C    2.230001    2.713480   -0.269020
C    1.882016    3.754486    0.595406
H    1.659769    4.740798    0.195891
C    1.833133    3.483834    1.950997
H    1.554302    4.265942    2.652463
C    2.166395    2.213541    2.412994
H    2.158765    1.998157    3.476354
C    2.518224    1.234845    1.491827
O    1.470952    0.699844   -3.560990
C    1.904940    0.385480   -2.531352
H   -0.161552    1.020224   -0.829073
C   -0.260790    0.078289   -0.238242
O    0.756105   -0.672562   -0.179808
O   -1.354585   -0.151400    0.311652
C   -7.092875   -1.952809   -0.418218
C   -5.704303   -2.212156   -0.996978
C   -4.616894   -2.511419    0.033956
C   -4.337543   -1.376263    1.051066
C   -4.838967   -0.055469    0.563996
N   -6.151869    0.157708    0.498384
C   -7.083258   -0.951311    0.736768
N   -3.963963    0.850560    0.164087
C   -4.337559    2.139975   -0.411278
C   -5.721651    2.524457    0.064899
C   -6.674776    1.367241   -0.147116
H   -7.531467   -2.888267   -0.044316
H   -7.752266   -1.591702   -1.218957
H   -5.762302   -3.051212   -1.701480
H   -5.396292   -1.343948   -1.602195
H   -4.872958   -3.421871    0.591660
H   -3.685288   -2.724351   -0.505060
H   -4.813255   -1.590549    2.014138
H   -3.263544   -1.290103    1.239638
H   -6.811526   -1.441829    1.677081
H   -8.073128   -0.510835    0.889019
H   -3.586836    2.875242   -0.106057
H   -4.308061    2.065043   -1.507044
H   -5.692150    2.783802    1.131270
H   -6.076789    3.402468   -0.482821
H   -7.656331    1.576443    0.290442
H   -6.819004    1.163248   -1.220016
3
CO2-a Gsolv= -188.515580
C    0.000000    0.000000    0.000000
O    0.000000    0.000000    1.164851
O    0.000000    0.000000   -1.164851
2
H2-a Gsolv= -1.170600
H    0.000000    0.000000    0.371621
H    0.000000    0.000000   -0.371621
4
HCOO-a Gsolv= -189.222043
H    0.000124    1.456151    0.000023
C   -0.000164    0.324890    0.000007
O    1.131610   -0.212825   -0.000010
O   -1.131503   -0.212861    0.000002
5
HCOOH-a Gsolv= -189.678093
H      -0.101600    1.503100    0.000000
C      -0.127300    0.402900    0.000000
O       1.110000   -0.091700   -0.000000
O      -1.134000   -0.264900    0.000000
H       1.057500   -1.067200   -0.000000
27
DBU Gsolv= -461.571762
N    -0.299413    0.608958   -0.538299
N    -1.233217   -1.484737    0.098014
C     0.934599    1.341122   -0.804539
C     1.890598    1.372481    0.387674
C    -0.277633   -0.761183   -0.392340
C     2.001922    0.016586    1.079455
C    -1.376704    1.351065    0.104412
C     0.993509   -1.446081   -0.820041
C     2.188046   -1.164948    0.127580
C    -2.663320    0.562116   -0.014318
C    -2.443621   -0.821657    0.571704
H     1.433603    0.897896   -1.674331
H     0.652816    2.358660   -1.101290
H     1.561528    2.127068    1.116356
H     2.877171    1.696168    0.024528
H     2.840148    0.040131    1.788303
H     1.102495   -0.154532    1.692441
H    -1.138480    1.533665    1.168431
H    -1.457128    2.329469   -0.385422
H     1.241564   -1.147164   -1.846306
H     0.780190   -2.519051   -0.849291
H     2.371253   -2.061969    0.732553
H     3.096562   -1.007358   -0.471546
H    -2.940731    0.483745   -1.075373
H    -3.479583    1.079829    0.503297
H    -3.301483   -1.471511    0.350722
H    -2.395884   -0.751599    1.671404
28                                         
DBUH Gsolv= -462.040025
N    -0.250889    0.627805   -0.452647        
N    -1.288147   -1.365026    0.088369        
C     0.981929    1.348802   -0.794009        
C     1.970277    1.358351    0.367826        
C    -0.243104   -0.697229   -0.380124        
C     2.075409    0.001255    1.058207        
C    -1.369159    1.397229    0.108114        
C     0.974339   -1.457384   -0.797314        
C     2.208261   -1.182865    0.102319        
C    -2.662939    0.627129   -0.049512        
C    -2.521302   -0.745103    0.572267        
H     1.424125    0.884730   -1.682093        
H     0.691458    2.363328   -1.081593        
H     1.676977    2.120371    1.102423        
H     2.948363    1.660207   -0.030988        
H     2.939225    0.008305    1.734103        
H     1.197608   -0.150812    1.706478        
H    -1.157233    1.606966    1.168046        
H    -1.408371    2.352607   -0.423511        
H     1.188074   -1.195706   -1.840337        
H     0.729736   -2.524044   -0.793023        
H     2.406113   -2.083748    0.693768        
H     3.083585   -1.033742   -0.543470        
H    -2.906148    0.533060   -1.115764        
H    -3.479247    1.171986    0.433324        
H    -3.354532   -1.399879    0.302772        
H    -2.480211   -0.679139    1.667409        
H    -1.208544   -2.375056    0.125741        
32                        
HCOO-DBUH+ Gsolv= -651.2618310   
N    1.583733    0.418854    0.371860
N   -0.606761    1.154983    0.177854
C    0.272425    0.244294    0.545670
C    2.080968    1.581349   -0.371060
C    1.181233    2.775033   -0.128322
C   -0.246753    2.410328   -0.473113
H    3.103059    1.777684   -0.031235
H    1.512630    3.621101   -0.737928
H   -0.368250    2.297843   -1.559610
C    2.503664   -0.700183    0.596345
H    2.274072   -1.153258    1.566979
H    3.510869   -0.280028    0.677003
C    2.419825   -1.738167   -0.518988
H    2.919617   -2.649916   -0.163114
H    2.980664   -1.391262   -1.397772
C    0.980073   -2.048697   -0.921773
H    0.586830   -1.233131   -1.550990
H    0.971188   -2.939974   -1.561621
C    0.031720   -2.273455    0.254277
H   -0.937053   -2.597478   -0.142196
H    0.416403   -3.088273    0.882841
C   -0.225032   -1.032470    1.147321
H   -1.298523   -0.918991    1.325689
H    0.252788   -1.150495    2.127463
H    2.123389    1.331211   -1.443135
H    1.247788    3.074342    0.926042
H   -0.952849    3.177023   -0.138179
H   -1.623470    0.935293    0.296119
C   -3.699402   -0.290933   -0.160397
O   -2.997567   -1.094610   -0.805014
O   -3.320660    0.731666    0.478665
H   -4.804463   -0.487586   -0.133315
30
TS2,3-a Gsolv= -2136.645336
Mn   0.150859   -1.105587   -0.092058
N   -1.226958    0.518674   -0.365096
O   -2.937321   -0.746463   -1.107921
H   -3.898698   -0.740900   -1.247926
C   -2.536048    0.424076   -0.595541
C   -3.433707    1.463884   -0.328168
H   -4.491824    1.333440   -0.541878
C   -2.935991    2.635334    0.211334
H   -3.609370    3.455387    0.446345
C   -1.566172    2.763690    0.437789
H   -1.150397    3.680252    0.844979
C   -0.740228    1.696167    0.124707
O   -1.535291   -3.461409   -0.740118
C   -0.923048   -2.514865   -0.481488
O   -0.798619   -0.981913    2.714455
C   -0.432107   -1.014230    1.617460
N    1.295950    0.550266   -0.107720
O    2.887338   -0.604397   -1.200724
C    2.557760    0.485254   -0.600181
C    3.398835    1.619638   -0.468580
H    4.434977    1.545621   -0.787000
C    2.862820    2.796061    0.009710
H    3.493760    3.676923    0.106175
C    1.488055    2.894456    0.286637
H    1.033230    3.852434    0.519278
C    0.727389    1.746110    0.174512
O    2.167877   -3.039299    0.879176
C    1.405137   -2.272297    0.466498
H    0.753589   -1.250929   -1.718610
H    1.672279   -1.066973   -1.497272
33
TS3,4-a Gsolv= -2325.156530
Mn   -0.583281   -0.476357    0.468421
N   -0.028538    1.459031   -0.111587
O   -2.138952    2.379403   -0.327052
H   -2.353544    1.518657   -0.738314
C   -0.818632    2.533165   -0.206565
C   -0.323132    3.841686   -0.178825
H   -1.023645    4.669965   -0.225550
C    1.043079    4.024492   -0.122947
H    1.462089    5.026823   -0.098866
C    1.885196    2.912112   -0.147726
H    2.962155    3.041919   -0.156090
C    1.318761    1.647644   -0.157922
O   -3.318432    0.028539    1.456022
C   -2.243739   -0.119966    1.039555
O    0.397398   -0.194936    3.266061
C    0.036313   -0.279184    2.168853
N    1.384310   -0.736943   -0.196643
O    1.252593   -2.988697   -0.344588
H    1.790079   -3.784028   -0.495564
C    2.019147   -1.893399   -0.398769
C    3.392009   -1.975081   -0.654492
H    3.855186   -2.945846   -0.811971
C    4.121324   -0.804031   -0.699731
H    5.190326   -0.832013   -0.892800
C    3.471726    0.414238   -0.514920
H    4.025689    1.344480   -0.575111
C    2.106149    0.412846   -0.274160
O   -1.446729   -3.268619    0.890444
C   -1.033534   -2.199513    0.722794
H   -1.065261   -0.693952   -1.101150
C   -2.471378   -0.860808   -2.047519
O   -2.411976   -1.996263   -2.364802
O   -2.930299    0.238460   -2.028991
33
TS6,7-a Gsolv= -2325.176151
Mn   -0.551713   -0.528399    0.425650
N   -0.147981    1.418033    0.012512
O   -2.281792    1.923757   -0.571910
H   -2.009442    0.648553   -1.220010
C   -1.114209    2.340677   -0.258367
C   -0.751146    3.717941   -0.218817
H   -1.533685    4.461444   -0.346458
C    0.573036    4.068374   -0.092753
H    0.857551    5.118518   -0.091735
C    1.571718    3.078814   -0.037870
H    2.623543    3.346362   -0.055231
C    1.164228    1.759899   -0.011036
O   -3.162165   -0.076774    1.777965
C   -2.168172   -0.224824    1.209893
O    0.678343   -0.482937    3.101177
C    0.189459   -0.505854    2.053386
N    1.399750   -0.583027   -0.336232
O    1.384890   -2.771999   -0.870883
H    1.967015   -3.520005   -1.085890
C    2.107776   -1.664914   -0.659937
C    3.501445   -1.652548   -0.778323
H    4.031033   -2.565113   -1.040424
C    4.164423   -0.461870   -0.548115
H    5.248319   -0.421257   -0.617025
C    3.437003    0.690037   -0.249515
H    3.939031    1.639672   -0.093596
C    2.057178    0.601405   -0.169425
O   -1.107738   -3.434419    0.768756
C   -0.854860   -2.320596    0.596155
H   -1.922597   -2.149774   -2.138685
C   -2.412889   -1.181707   -1.933069
O   -3.591698   -0.970653   -2.089882
O   -1.539873   -0.269783   -1.502651
33
10b Gsolv= -2325.161730
Mn    0.201350   -0.908763   -0.349124
N    0.930800    0.995306   -0.191238
O    3.133634    0.378340   -0.108708
H    0.881217   -1.148675    3.997764
C    2.283800    1.289168   -0.215978
C    2.653542    2.675563   -0.345511
H    3.715818    2.893498   -0.417698
C    1.707230    3.661832   -0.352778
H    2.002977    4.705958   -0.438096
C    0.344679    3.329961   -0.230614
H   -0.410504    4.107914   -0.199442
C    0.009961    1.992460   -0.152361
O    2.703282   -2.361447   -1.042798
C    1.803180   -1.707298   -0.737522
O   -0.324735   -0.603391   -3.232329
C   -0.114631   -0.728922   -2.101063
N   -1.529639    0.183172    0.097074
O   -2.827552   -1.642293    0.403994
H   -3.742220   -1.920242    0.548202
C   -2.748882   -0.306117    0.333044
C   -3.876484    0.499541    0.501587
H   -4.845728    0.046898    0.695779
C   -3.717056    1.870447    0.410790
H   -4.573673    2.528925    0.529340
C   -2.453644    2.398233    0.178264
H   -2.310635    3.471284    0.118006
C   -1.374591    1.532459    0.034123
O   -0.814244   -3.699013   -0.429723
C   -0.485966   -2.591638   -0.372343
H    2.453195   -0.466000    1.737092
C    1.547018   -0.778735    2.283922
O    1.718194   -0.863109    3.587725
O    0.476261   -1.030532    1.748706
49
11b Gsolv= -2538.684807
Mn    0.552946   -0.683988    0.898777
N    0.167480    1.300741    0.442186
O   -1.991453    1.362363    1.178103
C   -0.942217    1.990425    0.864849
C   -0.866194    3.422873    0.892623
H   -1.733461    3.959315    1.268823
C    0.250581    4.074116    0.436944
H    0.293110    5.161670    0.452050
C    1.336484    3.340395   -0.074671
H    2.212623    3.841148   -0.474570
C    1.247380    1.963090   -0.054034
O   -1.567893   -1.092847    2.943720
C   -0.786248   -0.883484    2.118889
O    2.313971    0.307549    3.054461
C    1.620656   -0.079293    2.212589
N    1.934183   -0.240498   -0.573143
O    2.066902   -2.357031   -1.430755
H    1.119491   -2.308787   -1.159548
C    2.567422   -1.126613   -1.342960
C    3.715802   -0.789343   -2.067211
H    4.224735   -1.554175   -2.645329
C    4.126924    0.531037   -2.045411
H    5.013472    0.830639   -2.599046
C    3.369034    1.491785   -1.372450
H    3.632839    2.543566   -1.424917
C    2.252905    1.074826   -0.662841
O    1.399494   -3.427334    1.650530
C    1.075659   -2.369660    1.309379
N   -2.654412   -0.464554   -0.816417
H   -2.284565    0.205609   -0.095545
C   -4.054390   -0.769972   -0.411625
H   -3.986687   -1.231767    0.581996
H   -4.434135   -1.525099   -1.110406
C   -2.525399    0.138488   -2.177293
H   -1.653293   -0.325200   -2.649858
C   -4.944467    0.450542   -0.352977
H   -5.108101    0.898205   -1.340005
H   -5.925269    0.157592    0.036353
H   -4.528107    1.209375    0.319379
H   -2.072957   -2.177412    0.291799
C   -1.737447   -1.760502   -0.677603
O   -0.477437   -1.407821   -0.766021
O   -2.153952   -2.644721   -1.666139
C   -2.331030    1.639501   -2.160121
H   -3.114335    2.167802   -1.606091
H   -1.362227    1.902751   -1.718815
H   -2.334887    2.012794   -3.190111
H   -3.411805   -0.156030   -2.750955
H   -1.470644   -2.632642   -2.350658
49
12b Gsolv= -2538.671198
Mn    0.513115   -0.578394    0.936527
N    0.297722    1.389925    0.289233
O   -1.886846    1.731579    0.921093
C   -0.696614    2.229787    0.594854
C   -0.529637    3.619118    0.566823
H   -1.363505    4.255925    0.845239
C    0.689731    4.123217    0.154155
H    0.851891    5.197894    0.124810
C    1.697518    3.254396   -0.267309
H    2.644113    3.636388   -0.636276
C    1.466685    1.889527   -0.205076
O   -1.664969   -0.757317    2.952352
C   -0.850960   -0.649932    2.135739
O    2.291227    0.403067    3.076410
C    1.587723    0.016562    2.244663
N    1.939774   -0.405049   -0.479446
O    1.776509   -2.567671   -1.166570
H    0.077824   -2.018131   -1.013723
C    2.410860   -1.478776   -1.194277
C    3.606721   -1.265039   -1.959322
H    4.048858   -2.125778   -2.453991
C    4.122665   -0.001832   -2.101041
H    5.012262    0.154695   -2.708459
C    3.480107    1.106481   -1.513353
H    3.819362    2.119198   -1.708835
C    2.376198    0.854042   -0.724847
O    1.196678   -3.333173    1.835877
C    0.942504   -2.289015    1.419164
N   -2.693436   -0.485711   -0.754017
H   -2.052674    0.876812    0.436807
C   -4.062368   -0.751563   -0.269413
H   -3.969748   -1.224706    0.717914
H   -4.558020   -1.484696   -0.930224
C   -2.672280    0.066395   -2.130373
H   -1.863424   -0.416721   -2.693766
C   -4.915447    0.493272   -0.147206
H   -5.104814    0.967557   -1.117459
H   -5.890135    0.222919    0.273513
H   -4.459703    1.235400    0.518851
H   -2.073162   -2.135640    0.348904
C   -1.889384   -1.689149   -0.639745
O   -0.546574   -1.279454   -0.765705
O   -2.174080   -2.706298   -1.540905
C   -2.428440    1.561712   -2.210285
H   -3.126325    2.140029   -1.595383
H   -1.405561    1.807959   -1.897867
H   -2.538463    1.896439   -3.248525
H   -3.613114   -0.201168   -2.638243
H   -2.020993   -2.399766   -2.446157
49
13b Gsolv= -2538.667466
Mn    0.288806   -0.270712    0.733726
N    1.105464    1.460177    0.046898
O   -0.789014    2.711528    0.333888
C    0.429740    2.668356    0.063448
C    1.193356    3.848758   -0.255169
H    0.669964    4.799486   -0.197740
C    2.505416    3.764569   -0.628452
H    3.063917    4.665410   -0.876155
C    3.135146    2.507603   -0.712069
H    4.163161    2.427313   -1.049111
C    2.396118    1.393111   -0.369916
O   -2.051899    0.857222    2.187218
C   -1.157755    0.526258    1.536154
O    1.740126   -0.100293    3.288821
C    1.160457   -0.162550    2.289377
N    2.025012   -0.958865   -0.210849
O    1.419755   -3.134016   -0.188046
H    1.762241   -4.030921   -0.305179
C    2.388394   -2.228230   -0.404522
C    3.666304   -2.601928   -0.820234
H    3.914823   -3.651660   -0.955533
C    4.591867   -1.598568   -1.051300
H    5.601502   -1.851046   -1.364870
C    4.218120   -0.269617   -0.898748
H    4.927404    0.526352   -1.096180
C    2.921587    0.025679   -0.491681
O   -0.983657   -2.784781    1.676796
C   -0.452008   -1.846641    1.256652
N   -3.569155   -0.238768   -0.337024
H   -3.478118   -0.551572    0.629329
C   -4.231605   -1.269361   -1.124620
H   -4.182656   -0.959613   -2.180040
H   -5.304285   -1.372532   -0.875842
C   -4.219153    1.070340   -0.368732
H   -3.522209    1.804801    0.061000
H   -4.345361    1.343829   -1.427567
C   -3.545830   -2.607458   -0.942022
H   -3.590315   -2.939269    0.103916
H   -4.021287   -3.381166   -1.555301
H   -2.486545   -2.555568   -1.226471
C   -5.550354    1.152439    0.361500
H   -5.957738    2.169591    0.314828
H   -6.302120    0.476811   -0.065144
H   -5.425760    0.895827    1.422519
H   -1.605001    1.327459   -1.239586
C   -1.482004    0.410267   -1.835820
O   -0.577968   -0.419912   -1.227193
O   -1.927338    0.159840   -2.923569
H   -0.477827   -1.228403   -1.759580
28
1b Gsolv= -2135.481866
Mn   -0.084189   -0.996079   -0.172833
N   -1.297623    0.559153   -0.008156
O   -3.210300   -0.662979    0.325885
C   -2.683657    0.439191    0.127261
C   -3.459560    1.657627    0.024031
H   -4.538430    1.550512    0.096604
C   -2.860527    2.870627   -0.130722
H   -3.460215    3.776614   -0.194765
C   -1.450849    2.959300   -0.197004
H   -0.965079    3.923291   -0.305461
C   -0.723757    1.795818   -0.121223
O   -2.108129   -3.124955   -0.693911
C   -1.430866   -2.224311   -0.457503
O    0.396401   -2.057902    2.516187
C    0.203758   -1.660644    1.446906
N    1.283913    0.529055   -0.044763
O    3.064830   -0.837782    0.213058
H    4.030452   -0.846671    0.266885
C    2.612773    0.413081    0.063495
C    3.473296    1.510353    0.035302
H    4.546977    1.361115    0.113963
C    2.918487    2.772733   -0.084408
H    3.560754    3.649316   -0.107259
C    1.538033    2.914171   -0.153585
H    1.088922    3.899119   -0.216587
C    0.742860    1.775446   -0.121752
O    1.665978   -3.061187   -1.389412
C    1.031188   -2.235116   -0.886893
30
2b Gsolv= -2136.648026
Mn  -0.164462   -1.040976   -0.252097
N   -1.194907    0.717421   -0.140441
O   -3.243972   -0.298761   -0.047075
H   -2.580657    0.753143   -0.068743
C   -3.194747    2.058270   -0.027027
C   -4.280319    2.082116    0.016257
H   -2.443970    3.199082   -0.033171
C   -2.927207    4.173770    0.002811
H   -1.038730    3.117652   -0.075388
C   -0.433977    4.017708   -0.060434
H   -0.465748    1.862224   -0.119686
C   -2.423806   -2.949585   -0.660840
O   -1.651457   -2.112785   -0.490283
C   -0.375340   -1.305424    2.695218
O   -0.290348   -1.212432    1.550494
C    1.389217    0.356831   -0.112863
N    3.023445   -1.203087   -0.026106
O    2.699210    0.096629   -0.059480
C    3.676443    1.092282   -0.040612
C    4.728950    0.822700   -0.002526
H    3.263168    2.412174   -0.069767
C    3.996909    3.214095   -0.058519
H    1.906298    2.702885   -0.105689
C    1.567024    3.732541   -0.117979
H    0.988673    1.657586   -0.120177
C    1.302198   -3.615850   -0.419210
O    0.795038   -2.578204   -0.364465
C   -0.387781   -0.536990   -1.937076
H    0.264968   -0.998405   -1.971716
H    3.983577   -1.312269    0.012827
30
3b Gsolv= -2136.643323
Mn   -1.054514   -0.187692    0.000448
N    0.557706    0.013059   -1.296318
O   -0.724037    0.421026   -3.111620
H   -0.695899    0.477637   -4.076127
C    0.496407    0.172014   -2.620706
C    1.618250    0.097481   -3.451069
H    1.506422    0.216295   -4.526317
C    2.853908   -0.120335   -2.871271
H    3.745704   -0.187448   -3.488672
C    2.943851   -0.228699   -1.488428
H    3.908955   -0.365043   -1.012933
C    1.780549   -0.147258   -0.732500
O   -3.075582   -1.112380   -1.934786
C   -2.259757   -0.707999   -1.214028
O   -2.010958    2.637711   -0.014578
C   -1.580410    1.558347   -0.008055
N    0.558195    0.012968    1.297907
O   -0.718257    0.430890    3.114298
H   -0.692069    0.473797    4.079544
C    0.497484    0.158881    2.623673
C    1.615488    0.048341    3.455353
H    1.504960    0.160102    4.531515
C    2.845493   -0.200591    2.875922
H    3.732702   -0.304311    3.494854
C    2.936434   -0.293276    1.491907
H    3.896882   -0.461549    1.017064
C    1.778894   -0.163063    0.734241
O   -3.079711   -1.088336    1.942952
C   -2.261831   -0.693283    1.219274
H   -0.685225   -1.756184    0.005855
33
4b Gsolv= -2325.148124
Mn   -0.374034   -0.711191    0.417729
N   -0.667564    1.270554   -0.129407
O   -2.932554    1.202517   -0.539372
H   -2.731283    0.369263   -1.094887
C   -1.848428    1.894873   -0.281577
C   -1.954294    3.293924   -0.161403
H   -2.939375    3.743062   -0.241058
C   -0.810017    4.037500    0.011687
H   -0.867920    5.119251    0.100722
C    0.434838    3.398600    0.020495
H    1.350685    3.975485    0.094754
C    0.466852    2.019850   -0.064697
O   -3.133428   -1.350122    1.323437
C   -2.091723   -1.065597    0.922578
O    0.300823   -0.094159    3.228781
C    0.022221   -0.332630    2.133164
N    1.537697   -0.107456   -0.146567
O    2.345326   -2.198139   -0.369120
H    3.143622   -2.708404   -0.564618
C    2.598464   -0.887789   -0.364768
C    3.883525   -0.377303   -0.574260
H    4.715060   -1.054644   -0.751747
C    4.056058    0.992596   -0.550829
H    5.042618    1.420903   -0.706241
C    2.955206    1.820501   -0.347755
H    3.067330    2.899203   -0.361138
C    1.709417    1.240315   -0.162750
O    0.047575   -3.615576    0.901864
C   -0.053215   -2.487895    0.694496
H   -0.528130   -0.953582   -1.345920
C   -1.401916   -1.500158   -1.963661
O   -1.036002   -2.561711   -2.431833
O   -2.441067   -0.814457   -2.051956
33
6b Gsolv= -2325.190137
Mn   -0.189720   -0.871055    0.375430
N   -0.927048    1.024690   -0.206803
O   -3.114611    0.476828   -0.665895
H   -2.707074   -0.296395   -1.162398
C   -2.210333    1.381043   -0.351769
C   -2.636101    2.709400   -0.163876
H   -3.693352    2.932495   -0.268394
C   -1.697582    3.673345    0.125677
H   -2.002493    4.705417    0.279046
C   -0.343880    3.324960    0.187003
H    0.415264    4.077571    0.374544
C    0.003821    2.000114    0.005638
O   -2.721262   -2.307574    0.991192
C   -1.770013   -1.716138    0.718399
O   -0.180766    0.218524    3.126115
C   -0.182281   -0.211728    2.052942
N    1.502001    0.177185   -0.185569
O    2.700504   -1.631689   -0.924416
H    1.795340   -1.889917   -1.216706
C    2.668235   -0.354674   -0.556918
C    3.847840    0.400165   -0.579980
H    4.781853   -0.084563   -0.846169
C    3.759641    1.750553   -0.304635
H    4.655048    2.366725   -0.320808
C    2.512662    2.338984   -0.074626
H    2.423209    3.413327    0.049991
C    1.395238    1.521644   -0.047257
O    1.125635   -3.293408    1.474797
C    0.639637   -2.355314    1.009185
H   -0.649007   -2.201878   -3.327330
C   -0.948028   -1.723484   -2.373853
O   -2.128508   -1.381174   -2.227516
O    0.002310   -1.593099   -1.533838
33
7b Gsolv= -2325.158906
Mn    0.274508   -0.794132   -0.519204
N    0.915108    1.081401   -0.080412
O    3.014351    0.437673    0.513955
H    2.084116   -0.599797    1.270669
C    2.222890    1.375815    0.204744
C    2.605969    2.754983    0.168447
H    3.660521    2.989533    0.284971
C    1.647405    3.730555    0.064453
H    1.936948    4.779387    0.072995
C    0.282115    3.386823    0.016058
H   -0.485020    4.153636    0.054091
C   -0.036488    2.045165   -0.035348
O    2.757129   -1.660136   -1.911784
C    1.834140   -1.314355   -1.316035
O   -0.776053   -0.138134   -3.194561
C   -0.361395   -0.399392   -2.147319
N   -1.451418    0.149064    0.239151
O   -2.590638   -1.749646    0.667002
H   -3.478043   -2.096753    0.832563
C   -2.625692   -0.416771    0.517044
C   -3.810165    0.311384    0.650932
H   -4.741689   -0.198633    0.883729
C   -3.756279    1.681973    0.471078
H   -4.662242    2.276974    0.551920
C   -2.536051    2.294030    0.204215
H   -2.472065    3.369754    0.077494
C   -1.396948    1.506312    0.112144
O   -0.625581   -3.620539   -0.778877
C   -0.323990   -2.511913   -0.663182
H   -0.037016   -2.298440    2.415240
C    0.933900   -1.775525    2.494710
O    1.647894   -1.791789    3.461240
O    1.199086   -1.121192    1.364725
33
9b Gsolv= -2325.149085
Mn   -0.350176   -0.603294    0.500123
N   -0.308572    1.364350    0.113203
O   -2.580717    1.669226    0.085663
H   -3.132400    0.500290   -0.974100
C   -1.430816    2.171206    0.111036
C   -1.229703    3.594462    0.127228
H   -2.116905    4.215496    0.210695
C    0.021740    4.123456   -0.007418
H    0.163008    5.201969   -0.024898
C    1.134976    3.270374   -0.157776
H    2.124080    3.682471   -0.326536
C    0.925398    1.912873   -0.091239
O   -3.013367   -0.725274    1.829516
C   -2.027679   -0.597686    1.249731
O    0.787289   -0.980829    3.173465
C    0.316143   -0.842503    2.126215
N    1.571940   -0.372155   -0.248026
O    1.989632   -2.585631   -0.415267
H    2.682054   -3.231326   -0.613856
C    2.464623   -1.338361   -0.491897
C    3.800385   -1.077678   -0.802148
H    4.482485   -1.899627   -1.003794
C    4.219316    0.239426   -0.834145
H    5.255211    0.476246   -1.062212
C    3.306896    1.256866   -0.579282
H    3.619785    2.294868   -0.603693
C    1.988478    0.923501   -0.301037
O   -0.792837   -3.529959    0.211607
C   -0.551903   -2.407631    0.313345
H   -1.382834   -0.320696   -1.860623
C   -2.353429   -0.813121   -2.127515
O   -2.393031   -1.764866   -2.865376
O   -3.408246   -0.241892   -1.583468
16
HNEt2-b Gsolv= -213.521370
N    0.000009   -0.275684   -0.095976
H   -0.000031   -1.001502    0.619533
C   -1.213762    0.515642    0.021622
H   -1.231792    1.230023   -0.815532
H   -1.220950    1.126811    0.947998
C    1.213756    0.515629    0.021806
H    1.231735    1.230135   -0.815230
H    1.220991    1.126674    0.948281
C   -2.443474   -0.365461   -0.023147
H   -2.445820   -1.083246    0.808365
H   -3.361540    0.228312    0.052076
H   -2.478546   -0.937322   -0.958011
C    2.443480   -0.365455   -0.023233
H    3.361534    0.228315    0.052053
H    2.445837   -1.083338    0.808193
H    2.478519   -0.937202   -0.958173
3
CO2-b Gsolv= -188.515556
C    0.000000    0.000000    0.000000
O    0.000000    0.000000    1.164553
O    0.000000    0.000000   -1.164553
2
H2-b Gsolv= -1.170243
H    0.000000    0.000000    0.371327
H    0.000000    0.000000   -0.371327
3
H2O-b Gsolv= -76.397750
O    0.000000    0.000000    0.116572
H    0.000000    0.765940   -0.466288
H    0.000000   -0.765940   -0.466288
18
HCONEt2-b Gsolv= -326.808510
N    0.067613    0.002509    0.261038
C    1.245093   -0.860747    0.220340
H    1.002062   -1.726256   -0.415431
H    1.407831   -1.257605    1.234552
C   -1.190053   -0.645947    0.621922
H   -0.950949   -1.460822    1.318135
H   -1.802806    0.084445    1.160840
C    2.521045   -0.220093   -0.280344
H    2.857729    0.602829    0.360489
H    3.312419   -0.977244   -0.280081
H    2.425129    0.154570   -1.306073
C   -1.934891   -1.170144   -0.591813
H   -2.857539   -1.679622   -0.291003
H   -2.204995   -0.345922   -1.261390
H   -1.326551   -1.886793   -1.157947
C    0.054201    1.317468   -0.054050
O   -0.944304    2.029066   -0.045000
H    1.046443    1.719107   -0.325685
4
HCOO-b Gsolv= -189.180495
H    0.000282    1.456847    0.000023
C   -0.000148    0.317530    0.000006
O    1.134106   -0.210127   -0.000010
O   -1.134030   -0.210126    0.000002
5
HCOOH-b Gsolv= -189.673723
H      -0.098700    1.502000    0.000000
C      -0.128800    0.400900    0.000000
O       1.111300   -0.091900   -0.000000
O      -1.133400   -0.263600    0.000000
H       1.048400   -1.063400   -0.000000
33
TS10,6 Gsolv= -2325.155624
Mn    0.014504   -1.040667    0.229128
N   -1.104501    0.668117    0.271952
O   -3.118384   -0.390420    0.019907
H   -2.644734   -0.654375   -2.761947
C   -2.492162    0.659985    0.259793
C   -3.150281    1.920080    0.511745
H   -4.236410    1.904984    0.548954
C   -2.436819    3.074385    0.671729
H   -2.952410    4.017175    0.845871
C   -1.029832    3.053834    0.587029
H   -0.458429    3.973189    0.658759
C   -0.416231    1.834914    0.384108
O   -2.107522   -3.024382    0.899324
C   -1.370240   -2.187922    0.610700
O    0.667803   -0.855849    3.090647
C    0.404020   -0.940440    1.965982
N    1.440762    0.445708   -0.172747
O    3.036799   -0.984540   -0.884559
H    3.984125   -1.054691   -1.065250
C    2.721966    0.259642   -0.499155
C    3.675136    1.278958   -0.456812
H    4.707350    1.073196   -0.729570
C    3.265388    2.537401   -0.053024
H    3.984180    3.350650    0.007472
C    1.929039    2.758283    0.257871
H    1.590179    3.742684    0.562384
C    1.033128    1.698551    0.172895
O    1.625843   -3.526244    0.000682
C    1.048884   -2.526026    0.058301
H   -0.217308    0.747078   -2.594752
C   -0.886649   -0.114180   -2.449521
O   -2.044667    0.065587   -3.041481
O   -0.590506   -1.124751   -1.837570
49
TS11,12-b Gsolv= -2538.671808
Mn      0.499500   -0.553100    0.982400
O      -1.676900   -0.569300    3.008000
C      -0.859700   -0.528300    2.190300
O       2.326200    0.487400    3.060500
C       1.604700    0.083400    2.252000
O       1.130800   -3.280000    1.983600
C       0.887200   -2.239900    1.548800
N       0.345500    1.397200    0.255000
O      -1.835000    1.811900    0.840500
C      -0.630100    2.269700    0.521300
C      -0.417100    3.654300    0.459100
H      -1.234000    4.324700    0.707600
C       0.822300    4.109500    0.052700
H       1.016700    5.177800   -0.002600
C       1.811800    3.200000   -0.332100
H       2.772500    3.544700   -0.702500
C       1.536200    1.847200   -0.236000
N       1.890200   -0.463300   -0.482900
O       1.452800   -2.563200   -1.211300
C       2.229100   -1.539200   -1.234800
C       3.399300   -1.447600   -2.036500
H       3.732100   -2.331800   -2.572700
C       4.030600   -0.230600   -2.166100
H       4.911600   -0.145900   -2.798800
C       3.502800    0.923100   -1.557900
H       3.919900    1.904000   -1.764900
C       2.400500    0.763200   -0.740800
H      -2.019500    0.940500    0.379300
H       0.281100   -2.079000   -0.930200
N      -2.654000   -0.448900   -0.718400
C      -4.038200   -0.678700   -0.266700
H      -3.982000   -1.089100    0.751600
H      -4.516100   -1.450000   -0.896800
C      -2.588100    0.027000   -2.119400
H      -1.752400   -0.477900   -2.619700
C      -4.891000    0.572600   -0.250200
H      -5.058400    0.977500   -1.255400
H      -5.875500    0.335600    0.168400
H      -4.446100    1.359900    0.370200
H      -2.107300   -2.068800    0.466500
C      -1.859600   -1.670800   -0.532000
O      -0.529100   -1.324100   -0.643700
O      -2.183000   -2.713100   -1.406300
C      -2.358400    1.519000   -2.277300
H      -3.078200    2.125000   -1.716500
H      -1.347400    1.796800   -1.952100
H      -2.441800    1.794000   -3.335800
H      -3.504100   -0.281300   -2.650000
H      -1.809100   -2.522900   -2.277700
49
TS12,1-b Gsolv= -2538.671428
Mn    0.932594   -0.389745    1.080762
N    1.027408    1.418504    0.070232
O   -0.175239    2.621751    1.596239
C    0.643973    2.604833    0.548429
C    1.058138    3.805979   -0.037561
H    0.754843    4.748426    0.407573
C    1.811460    3.733288   -1.195480
H    2.148084    4.646650   -1.679913
C    2.083609    2.495129   -1.781759
H    2.597522    2.433775   -2.735989
C    1.651904    1.348145   -1.133097
O    1.217600    0.562790    3.874719
C    1.072455    0.221705    2.777993
O    3.864256   -0.771259    1.072888
C    2.717181   -0.624320    1.076175
N    1.010277   -0.923986   -0.939399
O    0.017531   -2.974750   -0.792133
H   -1.320599   -2.334771   -0.271959
C    0.783388   -2.188210   -1.419357
C    1.426411   -2.565226   -2.643999
H    1.282083   -3.585963   -2.987329
C    2.167614   -1.656498   -3.352861
H    2.644676   -1.950144   -4.285823
C    2.292176   -0.333149   -2.890852
H    2.840647    0.410176   -3.461091
C    1.695504   -0.014794   -1.689035
O    0.557285   -3.094881    2.262661
C    0.698239   -2.071205    1.750596
N   -3.244478    0.128602   -0.324434
H   -0.624070    1.739192    1.623976
C   -3.150654    1.551117   -0.632798
H   -2.184863    1.720390   -1.128088
H   -3.128517    2.129162    0.306546
C   -4.370930   -0.317106    0.502336
H   -3.988239   -0.891585    1.356295
C   -4.280321    2.029374   -1.521247
H   -5.257910    1.913558   -1.037620
H   -4.155436    3.093625   -1.750277
H   -4.299752    1.473104   -2.465805
H   -1.335505   -0.252468   -1.026317
C   -2.091270   -0.577174   -0.305795
O   -2.194428   -1.863612   -0.049516
O   -1.111201    0.051729    1.094146
C   -5.373735   -1.147932   -0.274160
H   -5.771717   -0.590250   -1.130260
H   -4.906560   -2.062792   -0.653576
H   -6.215303   -1.435305    0.367221
H   -4.846672    0.581338    0.917748
H   -1.517271   -0.422212    1.833647
49
TS13,1-b Gsolv= -2538.639027
Mn    0.298177   -0.405656    0.849728
N    0.959135    1.434605    0.211034
O   -0.896444    2.574372    0.930296
C    0.258317    2.603277    0.441598
C    0.900477    3.840439    0.084336
H    0.359634    4.755703    0.310829
C    2.121635    3.853026   -0.532460
H    2.588283    4.796827   -0.809408
C    2.769610    2.640807   -0.823751
H    3.723471    2.637427   -1.339841
C    2.149894    1.466735   -0.434112
O   -1.836012    0.459270    2.711017
C   -1.030941    0.229953    1.907014
O    2.051974   -0.401668    3.229513
C    1.354955   -0.394100    2.301906
N    1.990160   -0.915413   -0.298704
O    1.667692   -3.145260   -0.096719
H    2.070522   -3.999617   -0.302063
C    2.442898   -2.146789   -0.544527
C    3.637178   -2.401619   -1.220734
H    3.955488   -3.426048   -1.398653
C    4.390170   -1.319741   -1.641136
H    5.329252   -1.478681   -2.165153
C    3.936156   -0.031603   -1.391701
H    4.515325    0.824575   -1.718617
C    2.729446    0.144236   -0.720277
O   -0.933361   -3.025603    1.471164
C   -0.370114   -2.042592    1.223523
N   -3.250385   -0.008748   -0.855365
H   -2.563081   -0.697017   -0.491819
C   -4.095658   -0.668565   -1.893860
H   -4.406431    0.117995   -2.589894
H   -4.987003   -1.048290   -1.384876
C   -4.030744    0.607087    0.264624
H   -3.350750    1.290297    0.786777
H   -4.825203    1.207016   -0.196062
C   -3.361915   -1.784153   -2.600140
H   -3.034504   -2.556314   -1.892861
H   -4.032928   -2.254352   -3.326492
H   -2.482830   -1.415429   -3.135825
C   -4.567755   -0.439037    1.212938
H   -5.026207    0.054185    2.075793
H   -5.329105   -1.079455    0.753971
H   -3.759583   -1.075167    1.595489
H   -1.813106    1.625318   -0.642556
C   -2.256098    1.026082   -1.455461
O   -0.775099   -0.489360   -0.889716
O   -2.277299    1.242689   -2.632040
H   -0.154698   -0.526849   -1.625504
30
TS2,3-b Gsolv= -2136.632829
Mn    0.160677   -1.104776   -0.090144
N   -1.231207    0.511654   -0.365123
O   -2.930881   -0.763813   -1.110668
H   -3.890030   -0.780499   -1.231224
C   -2.539244    0.408826   -0.594276
C   -3.443968    1.440077   -0.321901
H   -4.503018    1.305727   -0.528764
C   -2.954528    2.615799    0.217997
H   -3.634336    3.429117    0.458073
C   -1.587364    2.753316    0.438496
H   -1.176233    3.670098    0.849484
C   -0.752569    1.691399    0.121818
O   -1.498857   -3.473166   -0.763123
C   -0.895235   -2.524787   -0.496678
O   -0.803542   -1.000304    2.712423
C   -0.429788   -1.026869    1.617817
N    1.290249    0.560705   -0.099797
O    2.888733   -0.576007   -1.198662
C    2.552366    0.503478   -0.597275
C    3.384992    1.646899   -0.462704
H    4.422333    1.574548   -0.775899
C    2.839487    2.820428    0.005418
H    3.463678    3.706393    0.099443
C    1.462491    2.909359    0.277294
H    0.998884    3.865935    0.497950
C    0.714003    1.752749    0.173693
O    2.191115   -3.026184    0.888114
C    1.427979   -2.265243    0.472442
H    0.761203   -1.242750   -1.709592
H    1.683030   -1.052461   -1.488945
33
TS3,4-b Gsolv= -2325.142193
Mn   -0.557037   -0.529919    0.477172
N   -0.145399    1.443701   -0.097646
O   -2.312483    2.217008   -0.327597
H   -2.469576    1.356813   -0.771298
C   -1.014243    2.457227   -0.191195
C   -0.611244    3.799296   -0.139455
H   -1.372944    4.571614   -0.177292
C    0.735294    4.082296   -0.072119
H    1.078661    5.112541   -0.029878
C    1.656312    3.034540   -0.107187
H    2.721225    3.241483   -0.103485
C    1.182545    1.733115   -0.135433
O   -3.352596   -0.251650    1.391613
C   -2.260562   -0.307082    1.006639
O    0.348003   -0.173410    3.290337
C    0.007936   -0.288352    2.189154
N    1.434293   -0.638119   -0.159945
O    1.477580   -2.891861   -0.272693
H    2.058049   -3.647467   -0.437273
C    2.154636   -1.743165   -0.362081
C    3.523811   -1.718782   -0.646412
H    4.062861   -2.649962   -0.803921
C    4.157910   -0.494490   -0.720758
H    5.221269   -0.441110   -0.938459
C    3.418278    0.668141   -0.531328
H    3.892981    1.639360   -0.616161
C    2.060803    0.561322   -0.259722
O   -1.223499   -3.382309    0.868524
C   -0.887515   -2.286685    0.715829
H   -0.982986   -0.791315   -1.097455
C   -2.292541   -0.980554   -2.115791
O   -2.165117   -2.099189   -2.469529
O   -2.808687    0.095906   -2.097127
33
TS4,9-b Gsolv= -2325.149658
Mn   -0.382412   -0.698622    0.417248
N   -0.617266    1.276848   -0.127108
O   -2.869434    1.246507   -0.557708
H   -2.689564    0.339497   -1.166890
C   -1.794198    1.919235   -0.291459
C   -1.856782    3.327966   -0.171926
H   -2.829721    3.802959   -0.253068
C   -0.696958    4.043106    0.001775
H   -0.730082    5.126462    0.087024
C    0.536760    3.376884    0.018374
H    1.465076    3.933816    0.091179
C    0.534971    1.999061   -0.061823
O   -3.138353   -1.219936    1.412023
C   -2.100948   -0.982869    0.973248
O    0.369714   -0.075684    3.202649
C    0.063421   -0.322103    2.116797
N    1.534713   -0.158475   -0.189586
O    2.257401   -2.269073   -0.499549
H    3.038781   -2.803931   -0.697469
C    2.564906   -0.970975   -0.434516
C    3.870224   -0.503357   -0.613841
H    4.678000   -1.204114   -0.809684
C    4.093793    0.857808   -0.536976
H    5.098141    1.252742   -0.664700
C    3.023179    1.720856   -0.319265
H    3.176627    2.794429   -0.295443
C    1.754014    1.183638   -0.165692
O   -0.011211   -3.605555    0.940881
C   -0.100185   -2.481274    0.710797
H   -0.604433   -0.915449   -1.379965
C   -1.520358   -1.429129   -1.918311
O   -1.261944   -2.506068   -2.414183
O   -2.558132   -0.710510   -1.955164
33
TS6,7-b Gsolv= -2325.160906
Mn   -0.547998   -0.547582    0.483362
N   -0.226725    1.406345    0.040242
O   -2.381019    1.810104   -0.550870
H   -2.075498    0.537491   -1.188230
C   -1.238721    2.277753   -0.245286
C   -0.935491    3.673154   -0.222332
H   -1.755722    4.374654   -0.346088
C    0.370565    4.084373   -0.122670
H    0.606910    5.146269   -0.139428
C    1.414604    3.140717   -0.073269
H    2.452172    3.456699   -0.118097
C    1.066316    1.806600   -0.015889
O   -3.133447   -0.154412    1.904471
C   -2.159167   -0.278655    1.303183
O    0.729589   -0.454277    3.137781
C    0.223341   -0.490622    2.098957
N    1.404463   -0.530125   -0.303816
O    1.482244   -2.731643   -0.779948
H    2.089443   -3.457982   -0.977704
C    2.155419   -1.582180   -0.625040
C    3.540050   -1.504337   -0.796433
H    4.108413   -2.392072   -1.063192
C    4.151415   -0.276753   -0.614777
H    5.228601   -0.183894   -0.726079
C    3.378705    0.839951   -0.310839
H    3.835716    1.816517   -0.189164
C    2.005923    0.687344   -0.181499
O   -1.046456   -3.462219    0.828012
C   -0.810718   -2.343576    0.663363
H   -1.636644   -2.251156   -2.098536
C   -2.201298   -1.299377   -2.086047
O   -3.254411   -1.129445   -2.641877
O   -1.541909   -0.365218   -1.400200
21
TS-HCONEt2 Gsolv= -403.126610
N    0.155971    0.073768    0.215821
H   -0.056575    0.340372   -0.856953
C    0.082472   -1.374246    0.530553
H   -0.643768   -1.501490    1.341024
H    1.065176   -1.683597    0.903475
C    1.394218    0.761672    0.646218
H    1.205024    1.838895    0.565728
H    1.574237    0.527779    1.704276
C   -0.316820   -2.181837   -0.683890
H    0.399295   -2.043059   -1.504629
H   -0.348920   -3.248671   -0.438338
H   -1.310040   -1.888614   -1.041935
C    2.565102    0.379127   -0.231431
H    3.462608    0.924889    0.077606
H    2.796248   -0.691575   -0.177006
H    2.359724    0.633388   -1.278714
H   -0.894136    1.884883    0.833451
C   -1.129422    0.850301    0.545975
O   -0.929498    1.340519   -1.397709
O   -2.137066    0.244241    0.819636
H   -1.741442    1.102230   -1.858701
29
14a Gsolv= -2136.211623
Mn   -0.070744   -1.061385   -0.205768
N   -1.277898    0.612782   -0.073218
O   -3.243293   -0.561558    0.115188
C   -2.659507    0.543255    0.026376
C   -3.383174    1.787614    0.019735
H   -4.467672    1.727533    0.084701
C   -2.733296    2.992860   -0.055044
H   -3.298411    3.923909   -0.053830
C   -1.332289    3.025876   -0.124033
H   -0.803023    3.972080   -0.159471
C   -0.655600    1.814154   -0.124502
O   -2.092196   -3.087937   -0.919474
C   -1.379129   -2.224632   -0.600258
O   -0.185208   -1.753394    2.685256
C   -0.136361   -1.430344    1.565953
N    1.329432    0.489082   -0.041756
C    2.656065    0.360429    0.050632
C    3.538722    1.441726   -0.008051
H    4.610057    1.269256    0.061143
C    3.008411    2.710363   -0.155400
H    3.664618    3.574914   -0.214680
C    1.628334    2.868641   -0.211731
H    1.196273    3.858459   -0.309963
C    0.813963    1.743199   -0.137709
O    1.666449   -3.352985   -0.842087
C    1.039419   -2.409797   -0.561058
H   -0.019218   -0.758052   -1.811113
O    3.106262   -0.893488    0.209502
H    4.075781   -0.891704    0.255697
32
15a Gsolv= -2324.720101
Mn   -0.094196   -0.932550    0.271408
N   -1.060056    0.835738    0.431217
O   -3.091167   -0.079541    0.979248
C   -2.421270    0.932157    0.673468
C   -3.017697    2.237454    0.554304
H   -4.089352    2.306734    0.726440
C   -2.265218    3.339221    0.246798
H   -2.733957    4.318425    0.163861
C   -0.879335    3.208867    0.046727
H   -0.267777    4.075269   -0.181719
C   -0.328817    1.945605    0.152057
O   -2.428791   -2.767088    0.131638
C   -1.600703   -1.964148    0.214026
O    0.212034   -1.438982    3.154166
C    0.089641   -1.236545    2.018422
N    1.486197    0.400359    0.149446
C    2.789302    0.104127    0.120513
C    3.781820    1.058737   -0.113695
H    4.826947    0.759523   -0.133577
C    3.391210    2.370405   -0.309828
H    4.136251    3.138798   -0.499045
C    2.041475    2.703043   -0.245237
H    1.723759    3.731837   -0.376166
C    1.112496    1.700109   -0.002616
O    1.256362   -3.475860   -0.432846
C    0.792924   -2.451342   -0.153879
H   -0.112931   -0.600402   -1.537650
C   -0.792432   -0.628307   -2.516835
O   -0.868362   -1.753978   -3.017228
O   -1.211395    0.488653   -2.830636
O    3.090979   -1.181995    0.341235
H    4.051316   -1.315074    0.278054
32
15a' Gsolv= -2324.748987
Mn    0.191235   -0.902690    0.246361
N   -1.553543    0.124684   -0.090556
O   -2.869925   -1.748717   -0.231442
C   -2.774124   -0.500316   -0.273442
C   -3.915065    0.346551   -0.508456
H   -4.871869   -0.146638   -0.665786
C   -3.796812    1.711602   -0.530844
H   -4.671103    2.335028   -0.712401
C   -2.542008    2.310277   -0.324767
H   -2.427041    3.388744   -0.358671
C   -1.457682    1.475652   -0.112346
O   -0.868463   -3.658193    0.573543
C   -0.577258   -2.549162    0.414180
O   -0.068989   -0.437751    3.146737
C    0.034114   -0.621836    2.004111
N    0.895566    1.064889   -0.018664
C    2.172880    1.476985    0.008238
C    2.522924    2.810940    0.259818
H    3.574984    3.077197    0.299709
C    1.514659    3.739860    0.420262
H    1.754898    4.781582    0.618736
C    0.184871    3.338918    0.292537
H   -0.619369    4.060946    0.388182
C   -0.091413    1.998855    0.062558
O    2.681956   -2.394791    0.829249
C    1.751323   -1.759486    0.545225
H    1.061757   -1.334192   -3.598074
C    1.255067   -1.133596   -2.522801
O    2.443029   -0.946779   -2.180109
O    0.220870   -1.128276   -1.798785
O    3.147745    0.602620   -0.203403
H    2.844044   -0.098782   -0.858139
32
TS14,15-a Gsolv= -2324.708427
Mn   -0.073834   -0.941911    0.300160
N   -0.931421    0.906445    0.514201
O   -2.970830    0.125770    1.223523
C   -2.263846    1.088957    0.846943
C   -2.792410    2.423991    0.737261
H   -3.842058    2.560968    0.988886
C   -2.007645    3.472647    0.332114
H   -2.427029    4.474506    0.251392
C   -0.653732    3.254725    0.029974
H   -0.013662    4.076524   -0.273056
C   -0.167186    1.961820    0.144114
O   -2.501650   -2.629556    0.311707
C   -1.611558   -1.883021    0.344930
O    0.459844   -1.566435    3.152940
C    0.253625   -1.275494    2.044206
N    1.563652    0.324418    0.059430
C    2.846436   -0.034985   -0.035952
C    3.869223    0.861257   -0.355651
H    4.895078    0.508561   -0.429716
C    3.533217    2.186678   -0.563583
H    4.301980    2.911486   -0.819033
C    2.208427    2.586963   -0.423601
H    1.934795    3.628066   -0.557433
C    1.247115    1.636449   -0.098086
O    1.072595   -3.467612   -0.697846
C    0.684570   -2.454844   -0.273512
H   -0.310106   -0.671215   -1.321327
C   -1.493231   -0.602842   -2.563565
O   -1.461940   -1.710849   -2.985614
O   -1.837067    0.529952   -2.514729
O    3.102881   -1.329834    0.203815
H    4.052525   -1.502443    0.096938
57
TS2,14-a Gsolv= -2598.222704
Mn   -1.113220   -0.793788    0.616192
N   -2.720931   -0.557082   -0.625305
C   -3.452178   -1.619331   -1.129011
C   -4.425738   -1.313478   -2.146408
H   -4.983266   -2.149118   -2.563853
C   -4.645445   -0.025649   -2.558642
H   -5.388825    0.185096   -3.325780
C   -3.924333    1.032430   -1.976715
H   -4.117927    2.060343   -2.264836
C   -2.985067    0.716732   -1.011933
O   -0.558178   -3.665061    0.106100
C   -0.856457   -2.557201    0.259456
O   -2.832553   -1.479184    2.926578
C   -2.159621   -1.192960    2.028491
N   -1.447713    1.256419    0.728707
C   -0.884645    2.120729    1.576357
C   -1.000090    3.506745    1.439887
H   -0.507780    4.164101    2.152808
C   -1.745341    3.996285    0.383313
H   -1.845275    5.068664    0.236271
C   -2.389986    3.108019   -0.473617
H   -3.008887    3.479519   -1.283449
C   -2.246513    1.743367   -0.259546
O    1.331717   -1.019411    2.283981
C    0.383303   -0.873433    1.633899
N    4.078142    0.533879   -1.209087
N    1.765643    0.627727   -0.747189
C    5.262425   -0.318233   -1.298554
C    5.588700   -1.023869    0.017151
C    2.838265   -0.021823   -1.089268
C    4.343472   -1.572006    0.708472
C    4.279726    1.910115   -0.764671
C    2.733003   -1.502596   -1.332141
C    3.394250   -2.342355   -0.208727
C    3.038614    2.725448   -1.061412
C    1.841500    2.045424   -0.424315
H    5.113186   -1.054365   -2.096594
H    6.095767    0.317032   -1.619327
H    6.107321   -0.333418    0.697288
H    6.293526   -1.838900   -0.201851
H    4.647342   -2.226052    1.536331
H    3.790168   -0.742881    1.178227
H    4.502831    1.928386    0.316770
H    5.156061    2.309625   -1.288849
H    3.180780   -1.738984   -2.305047
H    1.669953   -1.752482   -1.414291
H    2.601522   -2.775829    0.414410
H    3.929144   -3.189032   -0.661785
H    2.897175    2.789165   -2.149426
H    3.155186    3.746232   -0.680550
H    0.902903    2.522379   -0.741650
H    1.892756    2.154421    0.673382
H    0.372001   -0.096564   -0.674109
H   -0.362890   -0.500206   -0.897596
O   -3.258416   -2.782998   -0.711959
O   -0.196476    1.568354    2.584946
H    0.195911    2.263202    3.139248



