2
O2_S_1_C_0   E(UB3LYP) =  -150.209138
O       0.0000000   0.0000000   0.5998140
O       0.0000000   0.0000000  -0.5998140
3
H2O_S_0_C_0   E(RB3LYP) =  -76.366088
O        0.000000    0.000000    0.121000
H        0.000000    0.756000   -0.486000
H        0.000000   -0.756000   -0.486000
4
H2O2_S_0_C_0   E(RB3LYP) =  -151.434936
O       0.7104110   0.1096910  -0.0642120
H       1.0160320  -0.6135570   0.5137400
O      -0.7104010  -0.1096760  -0.0642330
H      -1.0161070   0.6134440   0.5138160
6
MeCN_S_0_C_0   E(RB3LYP) =  -132.668698
C       0.0000000   0.0000000   0.2775580
N       0.0000000   0.0000000   1.4366950
C       0.0000000   0.0000000  -1.1772240
H       0.0000000   1.0345490  -1.5529580
H      -0.8959460  -0.5172750  -1.5529580
H       0.8959460  -0.5172750  -1.5529580
28
DIPEA_S_0_C_0_optfreq   E(RB3LYP) =  -370.820870
C      -1.735000   -1.034000    1.154000
C      -1.396000   -0.165000   -0.069000
H      -1.404000   -0.557000    2.090000
H      -1.262000   -2.027000    1.088000
H      -2.824000   -1.189000    1.225000
C      -1.865000   -0.835000   -1.365000
H      -2.948000   -1.034000   -1.330000
H      -1.360000   -1.800000   -1.533000
H      -1.657000   -0.186000   -2.230000
N       0.005000    0.263000   -0.165000
H      -1.979000    0.765000    0.031000
C       1.027000   -0.793000   -0.204000
C       2.127000   -0.431000   -1.208000
H       1.695000   -0.243000   -2.203000
H       2.869000   -1.241000   -1.296000
H       2.666000    0.480000   -0.895000
C       1.641000   -1.171000    1.156000
H       2.298000   -2.049000    1.045000
H       0.871000   -1.419000    1.900000
H       2.256000   -0.353000    1.565000
H       0.522000   -1.692000   -0.589000
C       0.334000    1.447000    0.618000
C      -0.175000    2.743000   -0.010000
H      -1.274000    2.760000   -0.092000
H       0.240000    2.868000   -1.023000
H       0.122000    3.613000    0.599000
H       1.429000    1.515000    0.696000
H      -0.036000    1.374000    1.664000
29
DIPEAH_S_0_C_1_optfreq   E(RB3LYP) =  -371.301126
C      -1.479000   -1.128000    1.297000
C      -1.369000   -0.448000   -0.059000
H      -1.273000   -0.441000    2.130000
H      -0.814000   -2.000000    1.376000
H      -2.513000   -1.485000    1.410000
C      -1.639000   -1.391000   -1.224000
H      -2.665000   -1.776000   -1.135000
H      -0.957000   -2.255000   -1.227000
H      -1.554000   -0.868000   -2.190000
N      -0.025000    0.252000   -0.275000
H      -2.099000    0.370000   -0.105000
C       1.205000   -0.651000   -0.097000
C       2.214000   -0.309000   -1.185000
H       1.776000   -0.430000   -2.188000
H       3.075000   -0.987000   -1.105000
H       2.585000    0.724000   -1.080000
C       1.808000   -0.582000    1.300000
H       2.552000   -1.388000    1.382000
H       1.065000   -0.731000    2.093000
H       2.329000    0.370000    1.478000
H       0.828000   -1.666000   -0.272000
C       0.087000    1.580000    0.428000
C      -0.827000    2.634000   -0.168000
H      -1.893000    2.419000   -0.011000
H      -0.646000    2.751000   -1.249000
H      -0.608000    3.598000    0.316000
H       1.133000    1.894000    0.326000
H      -0.117000    1.414000    1.492000
H      -0.030000    0.483000   -1.276000
57
DIPEA2H_S_0_C_1_optfreq   E(RB3LYP) =  -742.127480
C       3.586831   -0.479980   -1.532845
C       2.099203   -0.260681   -1.287212
H       3.998251   -1.324289   -0.964722
H       4.188972    0.411720   -1.322064
H       3.706849   -0.716794   -2.600799
C       1.543050    0.924252   -2.061733
H       1.628636    0.703711   -3.135837
H       2.098543    1.852325   -1.863847
H       0.481225    1.087348   -1.835811
N       1.700770   -0.178442    0.193563
H       1.565051   -1.157952   -1.623763
C       1.894348    1.180243    0.877912
C       1.289781    1.156438    2.279093
H       0.308380    0.663438    2.296757
H       1.147491    2.196347    2.606442
H       1.950904    0.664553    3.007515
C       3.337326    1.662765    0.896094
H       3.375956    2.575168    1.509630
H       3.708751    1.921934   -0.102497
H       4.016479    0.927837    1.352777
H       1.294619    1.860248    0.262075
C       2.232033   -1.325609    1.015093
C       1.924277   -2.700729    0.451179
H       2.445009   -2.912139   -0.492594
H       0.845075   -2.839977    0.298817
H       2.257239   -3.446371    1.188996
H       1.770615   -1.228321    2.002483
H       3.310554   -1.168600    1.132903
H       0.669273   -0.285410    0.169429
N      -1.912609    0.108792   -0.175175
C      -2.531770   -0.638375    0.958187
C      -2.033176   -0.546453   -1.485685
C      -2.436510    1.508408   -0.176298
C      -1.409953   -1.932572   -1.597904
C      -3.901855   -1.255235    0.640419
C      -1.591088   -1.656905    1.606013
C      -1.769822    2.339689    0.923934
C      -2.285331    2.255085   -1.503871
H      -2.049243   -2.047167    2.529631
H      -1.375494   -2.516603    0.958878
H      -0.637722   -1.184689    1.882415
H      -2.713084    0.119265    1.732489
H      -4.372538   -1.611672    1.570391
H      -4.583053   -0.518452    0.186784
H      -3.827329   -2.115872   -0.041378
H      -1.392274   -2.229916   -2.658926
H      -0.374288   -1.939006   -1.230697
H      -1.966779   -2.706090   -1.052016
H      -1.519356    0.091150   -2.214901
H      -3.089590   -0.602563   -1.822980
H      -2.871166    1.811156   -2.320308
H      -1.232356    2.315070   -1.821110
H      -2.645745    3.286289   -1.366573
H      -3.525759    1.474505    0.036105
H      -2.291958    3.302731    1.040352
H      -0.722653    2.553281    0.660866
H      -1.778674    1.839315    1.902121
32
DIPEA_H2O2_S_0_C_0_optfreq   E(RB3LYP) =  -522.278655
C       2.611000   -0.940000    0.008000
C       1.150000   -1.060000   -0.443000
H       2.697000   -0.896000    1.105000
H       3.093000   -0.044000   -0.413000
H       3.182000   -1.817000   -0.336000
C       1.048000   -1.128000   -1.969000
H       1.603000   -2.004000   -2.339000
H       1.478000   -0.239000   -2.458000
H       0.002000   -1.225000   -2.298000
N       0.233000   -0.037000    0.118000
H       0.769000   -2.020000   -0.067000
C       0.548000    1.369000   -0.267000
C      -0.735000    2.139000   -0.596000
H      -1.268000    1.670000   -1.435000
H      -0.497000    3.178000   -0.876000
H      -1.414000    2.174000    0.271000
C       1.400000    2.152000    0.742000
H       1.721000    3.102000    0.286000
H       2.304000    1.603000    1.040000
H       0.834000    2.400000    1.653000
H       1.130000    1.304000   -1.196000
C      -0.048000   -0.197000    1.555000
C      -0.663000   -1.542000    1.932000
H       0.059000   -2.370000    1.861000
H      -1.526000   -1.779000    1.294000
H      -1.007000   -1.501000    2.978000
H      -0.756000    0.599000    1.828000
H       0.858000   -0.034000    2.168000
O      -2.171000   -0.744000   -0.986000
H      -1.284000   -0.471000   -0.584000
O      -3.106000   -0.115000   -0.084000
H      -3.257000    0.742000   -0.520000
60
DIPEA2_H2O2_S_0_C_0_optfreq   E(RB3LYP) =  -893.124259
C      -3.461000    1.108000    2.120000
C      -2.326000    0.536000    1.262000
H      -4.223000    0.350000    2.361000
H      -3.960000    1.954000    1.621000
H      -3.053000    1.481000    3.074000
C      -1.280000    1.612000    0.956000
H      -0.783000    1.922000    1.888000
H      -1.731000    2.515000    0.514000
H      -0.519000    1.235000    0.260000
N      -2.753000   -0.173000    0.030000
H      -1.816000   -0.230000    1.863000
C      -3.411000    0.677000   -1.000000
C      -2.954000    0.269000   -2.404000
H      -1.866000    0.384000   -2.512000
H      -3.449000    0.895000   -3.164000
H      -3.211000   -0.781000   -2.619000
C      -4.945000    0.731000   -0.925000
H      -5.316000    1.514000   -1.605000
H      -5.306000    0.967000    0.086000
H      -5.405000   -0.219000   -1.239000
H      -3.045000    1.698000   -0.826000
C      -3.465000   -1.436000    0.282000
C      -2.626000   -2.516000    0.960000
H      -2.315000   -2.235000    1.978000
H      -1.722000   -2.753000    0.378000
H      -3.225000   -3.437000    1.046000
H      -3.795000   -1.821000   -0.694000
H      -4.386000   -1.273000    0.874000
O       0.363000   -0.195000   -1.542000
H       1.136000   -0.117000   -0.901000
O      -0.418000   -1.269000   -0.973000
H      -1.235000   -0.788000   -0.636000
C       4.605000   -1.482000    0.538000
C       3.280000   -1.247000   -0.199000
H       4.519000   -1.290000    1.618000
H       5.411000   -0.847000    0.138000
H       4.918000   -2.531000    0.412000
C       3.440000   -1.512000   -1.699000
H       3.692000   -2.572000   -1.859000
H       4.250000   -0.916000   -2.147000
H       2.506000   -1.293000   -2.237000
N       2.621000    0.058000    0.066000
H       2.564000   -1.996000    0.169000
C       3.314000    1.260000   -0.475000
C       2.297000    2.302000   -0.955000
H       1.638000    1.894000   -1.734000
H       2.821000    3.177000   -1.372000
H       1.665000    2.660000   -0.126000
C       4.335000    1.915000    0.468000
H       4.908000    2.675000   -0.086000
H       5.051000    1.191000    0.880000
H       3.844000    2.427000    1.311000
H       3.864000    0.916000   -1.361000
C       2.182000    0.233000    1.460000
C       1.230000   -0.847000    1.963000
H       1.743000   -1.802000    2.154000
H       0.423000   -1.034000    1.240000
H       0.783000   -0.523000    2.916000
H       1.670000    1.205000    1.511000
H       3.042000    0.303000    2.152000
33
DIPEAH_H2O2_S_0_C_1_optfreq   E(RB3LYP) =  -522.748629
O      -2.547000    0.298000    0.455000
H      -3.014000    1.073000    0.824000
O      -3.415000   -0.143000   -0.596000
H      -3.053000    0.325000   -1.375000
C       2.034000   -1.722000   -0.648000
C       0.568000   -1.390000   -0.420000
H       2.635000   -1.617000    0.267000
H       2.477000   -1.105000   -1.443000
H       2.097000   -2.773000   -0.967000
C      -0.275000   -1.531000   -1.682000
H      -0.234000   -2.580000   -2.011000
H       0.099000   -0.909000   -2.509000
H      -1.329000   -1.281000   -1.497000
N       0.357000   -0.007000    0.197000
H       0.161000   -2.075000    0.334000
C       0.902000    1.158000   -0.644000
C      -0.102000    2.304000   -0.612000
H      -1.077000    1.997000   -1.018000
H       0.278000    3.130000   -1.231000
H      -0.248000    2.687000    0.410000
C       2.299000    1.605000   -0.229000
H       2.667000    2.300000   -0.997000
H       3.010000    0.772000   -0.164000
H       2.293000    2.142000    0.730000
H       0.949000    0.763000   -1.665000
C       0.741000    0.082000    1.652000
C      -0.070000   -0.836000    2.550000
H       0.177000   -1.898000    2.408000
H      -1.152000   -0.702000    2.397000
H       0.159000   -0.581000    3.596000
H       0.578000    1.128000    1.940000
H       1.814000   -0.126000    1.730000
H      -0.671000    0.118000    0.190000
30
DIPEAH_Cl_S_0_C_0_optfreq   E(RB3LYP) =  -831.546607
C       1.984556   -1.771866   -0.305299
C       0.541417   -1.326640   -0.490940
H       2.304173   -1.748417    0.746368
H       2.679998   -1.164477   -0.902761
H       2.069708   -2.812159   -0.654234
C       0.109877   -1.330339   -1.954486
H       0.124663   -2.369170   -2.317538
H       0.788403   -0.747811   -2.595747
H      -0.914605   -0.941987   -2.052155
N       0.215161    0.009225    0.161709
H      -0.115144   -2.027036    0.040813
C       0.888805    1.228784   -0.457905
C      -0.051508    2.429366   -0.381445
H      -1.042154    2.183302   -0.788945
H       0.383501    3.258250   -0.959813
H      -0.181621    2.777216    0.655693
C       2.256157    1.550047    0.137781
H       2.717281    2.335908   -0.479541
H       2.936422    0.689527    0.143794
H       2.175244    1.941825    1.162358
H       1.019192    0.965012   -1.513888
C       0.311297   -0.008595    1.659940
C      -0.598795   -1.034115    2.316902
H      -0.252169   -2.066665    2.164206
H      -1.626094   -0.940345    1.934118
H      -0.607190   -0.845189    3.401373
H       0.030140    1.000682    1.987309
H       1.359170   -0.169705    1.939712
H      -0.833684    0.118454   -0.042557
Cl     -2.774835    0.122256   -0.361637
68
MnnPr_Cl_S_2_C_0_optfreq   E(UB3LYP) =  -3181.865091
Mn      0.008607    0.247489   -0.501773
O       1.381785   -0.788161   -1.243958
N      -1.330678    1.788120   -0.435294
N       1.312113    1.809819   -0.433438
C      -2.563357   -0.874304   -0.603078
C      -3.225028   -2.139592   -0.469005
C      -4.512099   -2.213401    0.046448
H      -5.003441   -3.181664    0.150472
C      -5.204725   -1.052587    0.464222
C      -4.574359    0.174546    0.329031
H      -5.080942    1.074892    0.669834
C      -3.262931    0.291129   -0.202808
C      -2.674111    1.629312   -0.374729
C      -3.493641    2.775045   -0.480732
H      -4.576288    2.666179   -0.487404
C      -2.923847    4.032204   -0.608774
H      -3.560014    4.915166   -0.696311
C      -1.533279    4.167180   -0.627704
H      -1.071892    5.149575   -0.710435
C      -0.757707    3.015045   -0.542945
C       0.720741    3.028731   -0.519192
C       1.478892    4.195762   -0.536669
H       1.003712    5.173673   -0.588727
C       2.870490    4.082729   -0.479006
H       3.493137    4.979065   -0.509237
C       3.458600    2.830627   -0.386209
H       4.542735    2.737968   -0.366503
C       2.656122    1.669433   -0.347517
C       3.260298    0.333279   -0.226612
C       4.557987    0.202513    0.333434
H       5.043131    1.088141    0.738580
C       5.198267   -1.024458    0.417155
C       4.533026   -2.165914   -0.089384
H       5.032971   -3.133279   -0.025987
C       3.259901   -2.077094   -0.636806
C       2.584623   -0.814590   -0.710199
O      -2.500018   -3.204425   -0.882951
C      -3.082669   -4.490108   -0.805175
H      -3.326681   -4.767819    0.235573
H      -2.337014   -5.195477   -1.196688
H      -4.000098   -4.561661   -1.416032
O       2.560058   -3.124270   -1.131649
C       3.153405   -4.407208   -1.104313
H       4.088767   -4.438856   -1.690862
H       2.426497   -5.097519   -1.553667
H       3.370069   -4.736716   -0.072697
O      -1.354115   -0.869148   -1.121382
C      -6.595118   -1.211962    1.045066
H      -6.534604   -1.882973    1.921838
H      -7.216173   -1.758233    0.311420
C      -7.319088    0.070247    1.450264
H      -6.722274    0.608819    2.206724
H      -7.389789    0.745088    0.579405
C       6.570305   -1.205348    1.034319
H       7.231422   -1.673089    0.281491
H       6.492182   -1.951290    1.846651
C       7.248342    0.050388    1.578031
H       7.347964    0.796281    0.770292
H       6.604699    0.514552    2.345395
C      -8.717199   -0.199190    2.002241
H      -8.677273   -0.847707    2.893835
H      -9.223563    0.735765    2.291839
H      -9.351555   -0.705255    1.254796
C       8.623042   -0.242059    2.175331
H       9.302555   -0.676097    1.422309
H       9.096851    0.673593    2.564533
H       8.551835   -0.961661    3.008548
Cl      0.073345   -0.256258    1.808111
68
MnnPr_Cl_S_1_C_0_optfreq   E(UB3LYP) =  -3181.831400
Mn      0.000765    0.245740   -0.486838
O       1.354631   -0.883356   -1.027776
N      -1.321975    1.756114   -0.416170
N       1.313813    1.764358   -0.415196
C      -2.582543   -0.892252   -0.543725
C      -3.269336   -2.148801   -0.445596
C      -4.577333   -2.205405    0.014049
H      -5.087048   -3.166079    0.097308
C      -5.269329   -1.033231    0.402136
C      -4.617855    0.184712    0.291976
H      -5.131797    1.089654    0.607338
C      -3.282569    0.285515   -0.183950
C      -2.670281    1.614319   -0.346333
C      -3.478029    2.769633   -0.440847
H      -4.561274    2.672611   -0.436149
C      -2.901655    4.022633   -0.573532
H      -3.531270    4.910644   -0.656573
C      -1.511165    4.142484   -0.602118
H      -1.040934    5.119871   -0.692062
C      -0.745160    2.983140   -0.519456
C       0.730046    2.988964   -0.500465
C       1.488476    4.156055   -0.528047
H       1.013106    5.133218   -0.587910
C       2.878904    4.044898   -0.474376
H       3.503274    4.939630   -0.513400
C       3.462179    2.792213   -0.371721
H       4.545793    2.702909   -0.349379
C       2.661619    1.629186   -0.324519
C       3.280614    0.300176   -0.189398
C       4.612735    0.194054    0.294321
H       5.120149    1.093003    0.636084
C       5.269553   -1.023140    0.379278
C       4.587347   -2.188609   -0.044473
H       5.101258   -3.148564    0.019106
C       3.282820   -2.126923   -0.513214
C       2.589659   -0.872140   -0.582823
O      -2.540524   -3.224004   -0.825321
C      -3.139200   -4.502866   -0.760136
H      -3.428862   -4.768065    0.272260
H      -2.385660   -5.219548   -1.114249
H      -4.031612   -4.571294   -1.407372
O       2.562482   -3.195865   -0.925555
C       3.166680   -4.473131   -0.885716
H       4.065026   -4.522148   -1.526460
H       2.419672   -5.184595   -1.263451
H       3.448462   -4.761589    0.142597
O      -1.346875   -0.907243   -0.986320
C      -6.684562   -1.172630    0.925636
H      -6.669081   -1.847175    1.801703
H      -7.284180   -1.707406    0.166076
C      -7.405115    0.118844    1.306947
H      -6.828526    0.648144    2.085352
H      -7.435395    0.795925    0.435484
C       6.680479   -1.169199    0.912534
H       7.292501   -1.673536    0.142084
H       6.660859   -1.872976    1.765167
C       7.386718    0.113882    1.345275
H       7.424647    0.818962    0.496636
H       6.795543    0.613962    2.132019
C      -8.825676   -0.132000    1.808136
H      -8.826349   -0.780842    2.700404
H      -9.329673    0.809626    2.079719
H      -9.439473   -0.629724    1.038265
C       8.801714   -0.144129    1.858412
H       9.429579   -0.613384    1.082036
H       9.295698    0.791352    2.167080
H       8.793956   -0.821116    2.729485
Cl      0.022559   -0.087767    1.753621
68
MnnPr_Cl_S_fivehalves_C_m1_optfreq   E(UB3LYP) =  -3181.993977
Mn      0.012309   -0.039548   -0.387161
O       1.594753   -0.841172   -1.418573
N      -1.358211    1.758951   -0.454522
N       1.348426    1.781422   -0.453522
C      -2.728472   -0.874459   -0.750281
C      -3.483842   -2.097032   -0.572892
C      -4.726550   -2.105612    0.040107
H      -5.266939   -3.045249    0.169401
C      -5.317295   -0.911804    0.529074
C      -4.618652    0.272041    0.358425
H      -5.039285    1.200021    0.744752
C      -3.341127    0.323017   -0.264931
C      -2.705817    1.641578   -0.455444
C      -3.502111    2.797202   -0.631674
H      -4.586821    2.708753   -0.674424
C      -2.897319    4.036524   -0.782142
H      -3.505468    4.932173   -0.928593
C      -1.504861    4.131490   -0.760228
H      -1.020960    5.098427   -0.882836
C      -0.760663    2.958777   -0.594064
C       0.733267    2.975212   -0.554406
C       1.459787    4.169296   -0.610036
H       0.963170    5.134807   -0.683718
C       2.853798    4.099282   -0.573056
H       3.449781    5.013093   -0.629800
C       3.476777    2.863573   -0.477320
H       4.563913    2.797811   -0.478708
C       2.696826    1.685563   -0.406180
C       3.343721    0.366192   -0.276213
C       4.613346    0.290636    0.360866
H       5.025702    1.200576    0.795649
C       5.313743   -0.897639    0.486555
C       4.732955   -2.070599   -0.061700
H       5.273852   -3.013824    0.035386
C       3.498052   -2.038245   -0.689097
C       2.742467   -0.810514   -0.824124
O      -2.860747   -3.206598   -1.054171
C      -3.506733   -4.451269   -0.918407
H      -3.681527   -4.714449    0.141106
H      -2.841341   -5.204237   -1.364213
H      -4.476995   -4.475713   -1.448067
O       2.880789   -3.127861   -1.220543
C       3.522619   -4.378157   -1.120882
H       4.498977   -4.386563   -1.639696
H       2.860980   -5.113504   -1.600398
H       3.684514   -4.678228   -0.069161
O      -1.575416   -0.927252   -1.331706
C      -6.665764   -0.998836    1.217292
H      -6.579741   -1.674350    2.089570
H      -7.377157   -1.504902    0.537746
C      -7.283496    0.319953    1.678997
H      -6.600107    0.820481    2.386873
H      -7.382126    1.002671    0.816862
C       6.652735   -1.012959    1.188932
H       7.380804   -1.467643    0.490834
H       6.560529   -1.743085    2.015277
C       7.247645    0.280345    1.743228
H       7.358704    1.015184    0.926699
H       6.544056    0.731053    2.464703
C      -8.647902    0.130169    2.338418
H      -8.576882   -0.524036    3.224029
H      -9.075022    1.091460    2.667489
H      -9.367652   -0.334321    1.642993
C       8.599034    0.061697    2.420322
H       9.337556   -0.355989    1.714960
H       9.010917    1.004842    2.814798
H       8.514135   -0.644147    3.264085
Cl      0.059950   -0.845558    1.850402
67
MnnPr_S_fivehalves_C_0_optfreq   E(UB3LYP) =  -2721.744059
Mn      0.026744   -0.077919   -0.478196
O       1.659616   -0.926258   -1.344273
N      -1.369214    1.671888   -0.364143
N       1.351149    1.709846   -0.345888
C      -2.745208   -0.986712   -0.554018
C      -3.498526   -2.195668   -0.313016
C      -4.750053   -2.166539    0.283310
H      -5.293113   -3.096256    0.461339
C      -5.345198   -0.945843    0.688298
C      -4.642878    0.225300    0.456028
H      -5.067427    1.174227    0.780918
C      -3.356866    0.238105   -0.152211
C      -2.716009    1.548360   -0.389548
C      -3.510672    2.693589   -0.626139
H      -4.593280    2.598985   -0.694626
C      -2.906741    3.929606   -0.801507
H      -3.513980    4.816640   -0.995244
C      -1.515876    4.032748   -0.743968
H      -1.033136    4.997641   -0.884780
C      -0.770818    2.870494   -0.526745
C       0.722961    2.897331   -0.467808
C       1.440342    4.094774   -0.537203
H       0.935677    5.054693   -0.626571
C       2.834853    4.037455   -0.498524
H       3.422189    4.955755   -0.568252
C       3.469219    2.809033   -0.387671
H       4.556744    2.751996   -0.390491
C       2.700407    1.626016   -0.301100
C       3.362078    0.314064   -0.156799
C       4.619588    0.262802    0.505585
H       5.008173    1.181664    0.943034
C       5.337351   -0.913304    0.647859
C       4.787174   -2.096698    0.094026
H       5.342111   -3.030217    0.203047
C       3.564034   -2.087234   -0.558829
C       2.795079   -0.873057   -0.712569
O      -2.869020   -3.331969   -0.713512
C      -3.513036   -4.567986   -0.497704
H      -3.700132   -4.754963    0.575661
H      -2.838710   -5.346900   -0.880651
H      -4.475691   -4.633524   -1.036897
O       2.976255   -3.187918   -1.098370
C       3.635319   -4.428840   -0.978846
H       4.621483   -4.424414   -1.478044
H       2.994171   -5.175876   -1.467710
H       3.779970   -4.720329    0.077610
O      -1.581599   -1.083030   -1.127431
C      -6.703363   -0.987112    1.361448
H      -6.625432   -1.588681    2.286854
H      -7.398916   -1.553077    0.714159
C      -7.336817    0.360382    1.703661
H      -6.669728    0.922177    2.380401
H      -7.423613    0.969574    0.786907
C       6.665823   -1.000601    1.373560
H       7.405381   -1.469672    0.698038
H       6.565435   -1.708466    2.218029
C       7.243928    0.312165    1.899288
H       7.355187    1.026176    1.064511
H       6.530409    0.775253    2.602959
C      -8.711556    0.214900    2.352636
H      -8.652260   -0.362018    3.291217
H      -9.150859    1.196931    2.592062
H      -9.415272   -0.312095    1.686072
C       8.591226    0.123851    2.593255
H       9.339645   -0.304542    1.905052
H       8.990456    1.080963    2.966416
H       8.505775   -0.560690    3.454285
67
MnnPr_S_threehalves_C_0_optfreq   E(UB3LYP) =  -2721.728239
Mn      0.001390    0.265702   -0.380483
O       1.347312   -0.980673   -0.653871
N      -1.310961    1.714584   -0.234331
N       1.307194    1.720854   -0.233036
C      -2.609733   -0.934184   -0.295426
C      -3.325363   -2.180408   -0.217340
C      -4.670563   -2.210274    0.111925
H      -5.199926   -3.161756    0.177164
C      -5.378662   -1.013924    0.388510
C      -4.701110    0.188662    0.298677
H      -5.234521    1.105702    0.535027
C      -3.322362    0.268651   -0.057229
C      -2.683468    1.588680   -0.194438
C      -3.469858    2.747447   -0.287566
H      -4.553383    2.661054   -0.309780
C      -2.889201    4.013219   -0.376630
H      -3.518295    4.902004   -0.453084
C      -1.504419    4.126532   -0.368790
H      -1.027981    5.103820   -0.427021
C      -0.730424    2.965537   -0.300015
C       0.721400    2.969500   -0.285989
C       1.490541    4.135726   -0.310496
H       1.010485    5.112402   -0.343746
C       2.875707    4.028946   -0.297561
H       3.501447    4.922478   -0.338097
C       3.461485    2.763977   -0.232663
H       4.545630    2.683107   -0.241787
C       2.679412    1.599998   -0.176924
C       3.322606    0.279676   -0.063014
C       4.697770    0.196097    0.305495
H       5.224858    1.108716    0.571485
C       5.379332   -1.005930    0.370751
C       4.679419   -2.197236    0.054675
H       5.212193   -3.147937    0.100178
C       3.337546   -2.164219   -0.287588
C       2.617356   -0.919400   -0.338734
O      -2.574210   -3.276991   -0.484436
C      -3.195891   -4.544418   -0.446164
H      -3.598317   -4.775832    0.556433
H      -2.421293   -5.282021   -0.697618
H      -4.016801   -4.622140   -1.181616
O       2.593888   -3.256402   -0.591029
C       3.220362   -4.522022   -0.577699
H       4.050232   -4.577762   -1.305018
H       2.451870   -5.255919   -0.857164
H       3.611813   -4.777293    0.423486
O      -1.337365   -0.998729   -0.600103
C      -6.840152   -1.117917    0.777655
H      -6.921962   -1.771876    1.665802
H      -7.376315   -1.660088   -0.023392
C      -7.570731    0.193163    1.060628
H      -7.059279    0.732710    1.876726
H      -7.508580    0.849359    0.175049
C       6.836618   -1.115192    0.773889
H       7.384974   -1.629954   -0.036942
H       6.910807   -1.796067    1.642234
C       7.557558    0.189525    1.106403
H       7.504850    0.872048    0.240327
H       7.032639    0.702135    1.931286
C      -9.035822   -0.023281    1.433460
H      -9.130413   -0.649975    2.336521
H      -9.546409    0.932264    1.635316
H      -9.584509   -0.530418    0.621695
C       9.018253   -0.032823    1.492802
H       9.579978   -0.513507    0.673892
H       9.522364    0.917935    1.730337
H       9.102835   -0.686109    2.377843
97
MnnPr_Cl_DIPEAH_S_fivehalves_C_0_optfreq   E(UB3LYP) =  -3553.347543
Mn      0.235870   -0.554205   -0.043902
O       1.783489    0.678300    0.586483
N      -1.099981   -2.174522    0.867903
N       1.612655   -2.086418    0.866188
C      -2.617615    0.108037   -0.353103
C      -3.381528    0.920096   -1.257039
C      -4.574600    0.470071   -1.808304
H      -5.132819    1.109439   -2.493732
C      -5.083291   -0.814003   -1.511378
C      -4.355037   -1.612279   -0.639850
H      -4.706128   -2.617321   -0.408080
C      -3.135092   -1.180593   -0.060526
C      -2.447430   -2.101746    0.871100
C      -3.195756   -2.932623    1.729996
H      -4.281289   -2.844451    1.760240
C      -2.538447   -3.842981    2.548278
H      -3.104872   -4.482504    3.228939
C      -1.147582   -3.930129    2.498890
H      -0.618759   -4.637964    3.135022
C      -0.454382   -3.073059    1.636156
C       1.031940   -3.113977    1.515663
C       1.782652   -4.169823    2.039222
H       1.305516   -5.008800    2.542620
C       3.171096   -4.129693    1.893259
H       3.788653   -4.935179    2.297110
C       3.761412   -3.053117    1.248646
H       4.845644   -2.993209    1.168649
C       2.954721   -2.015544    0.724004
C       3.575960   -0.853500    0.060745
C       4.849488   -1.019478   -0.549397
H       5.258515   -2.026444   -0.619901
C       5.563042    0.040585   -1.083518
C       5.002686    1.337665   -0.971697
H       5.564365    2.185611   -1.367513
C       3.762436    1.538154   -0.386920
C       2.969172    0.438318    0.110559
O      -2.846728    2.144202   -1.508890
C      -3.543040    3.032686   -2.356299
H      -3.662483    2.619407   -3.373101
H      -2.940015    3.948847   -2.415838
H      -4.540656    3.284179   -1.955150
O       3.181512    2.759472   -0.236074
C       3.871843    3.903039   -0.688166
H       4.844271    4.024934   -0.177673
H       3.237099    4.768523   -0.453121
H       4.047749    3.874259   -1.778383
O      -1.509925    0.582897    0.175346
C      -6.378740   -1.254518   -2.164201
H      -6.243908   -1.245882   -3.262073
H      -7.149130   -0.486262   -1.966863
C      -6.924526   -2.618680   -1.746187
H      -6.179449   -3.400892   -1.972806
H      -7.065212   -2.639570   -0.651268
C       6.902005   -0.114583   -1.777445
H       7.633040    0.556396   -1.288680
H       6.812760    0.269556   -2.811157
C       7.485805   -1.525326   -1.827819
H       7.592924   -1.917366   -0.801247
H       6.777410   -2.200104   -2.339154
C      -8.243130   -2.957960   -2.437753
H      -8.126407   -2.975529   -3.534687
H      -8.619830   -3.945760   -2.126403
H      -9.022373   -2.213503   -2.201394
C       8.837266   -1.575284   -2.537299
H       9.580600   -0.938130   -2.028541
H       9.240641   -2.600526   -2.566372
H       8.755804   -1.218970   -3.578316
Cl      0.477802   -0.659392   -2.407508
H      -1.291045    2.088868    0.831947
N      -0.997925    3.025408    1.237684
C       0.225599    3.401312    0.444713
C      -0.696974    2.789232    2.720663
C      -2.191595    3.932015    0.995585
C       0.039020    3.329545   -1.060808
C      -0.363640    1.322117    2.972266
C       0.388262    3.707902    3.274604
C      -2.016953    5.333402    1.562632
H       0.201781    4.768374    3.062369
H       0.408534    3.584636    4.367959
H       1.383672    3.441821    2.890903
H      -1.101478    5.822116    1.199390
H      -2.871021    5.944905    1.234074
H      -2.010778    5.337660    2.662770
H      -0.660918    4.083685   -1.449504
H       1.021882    3.512022   -1.518358
H      -0.303068    2.335984   -1.377340
C      -3.474450    3.264192    1.481851
H      -3.573008    3.293365    2.577684
H      -4.334765    3.803789    1.058641
H      -3.539107    2.218343    1.152298
H      -2.246804    3.996021   -0.094795
H      -1.637097    3.020228    3.235220
H       1.003850    2.683170    0.724619
H       0.536436    4.405533    0.755357
H      -0.215583    1.177542    4.053313
H       0.559675    1.024740    2.453246
H      -1.175805    0.662110    2.640193
97
MnnPr_Cl_DIPEAHOMe_S_fivehalves_C_0_optfreq   E(UB3LYP) =  -3553.331732
Mn     -0.636000    0.594000   -0.033000
O       1.249000   -0.208000   -0.257000
N      -2.211000    1.853000   -1.030000
N       0.423000    2.461000   -0.810000
C      -3.082000   -0.865000   -0.220000
C      -3.624000   -2.021000    0.459000
C      -4.913000   -2.029000    0.970000
H      -5.290000   -2.913000    1.487000
C      -5.759000   -0.897000    0.858000
C      -5.262000    0.221000    0.208000
H      -5.881000    1.115000    0.133000
C      -3.946000    0.269000   -0.328000
C      -3.515000    1.494000   -1.030000
C      -4.457000    2.310000   -1.698000
H      -5.504000    2.013000   -1.735000
C      -4.039000    3.476000   -2.323000
H      -4.762000    4.112000   -2.840000
C      -2.688000    3.827000   -2.300000
H      -2.352000    4.742000   -2.785000
C      -1.792000    2.977000   -1.644000
C      -0.328000    3.270000   -1.583000
C       0.240000    4.335000   -2.292000
H      -0.366000    4.978000   -2.927000
C       1.614000    4.548000   -2.187000
H       2.088000    5.360000   -2.743000
C       2.377000    3.712000   -1.382000
H       3.455000    3.852000   -1.308000
C       1.753000    2.659000   -0.679000
C       2.541000    1.781000    0.211000
C       3.664000    2.319000    0.882000
H       3.868000    3.383000    0.764000
C       4.495000    1.560000    1.705000
C       4.177000    0.193000    1.856000
H       4.790000   -0.452000    2.494000
C       3.085000   -0.360000    1.213000
C       2.223000    0.394000    0.356000
O      -2.761000   -3.069000    0.552000
C      -3.178000   -4.228000    1.235000
H      -3.432000   -4.018000    2.290000
H      -2.335000   -4.933000    1.208000
H      -4.053000   -4.703000    0.753000
O      -1.872000   -0.910000   -0.680000
C      -7.145000   -0.966000    1.468000
H      -7.049000   -1.211000    2.543000
H      -7.683000   -1.828000    1.030000
C      -8.018000    0.279000    1.327000
H      -7.505000    1.144000    1.782000
H      -8.140000    0.526000    0.258000
C       5.692000    2.131000    2.440000
H       6.575000    1.507000    2.210000
H       5.533000    2.010000    3.528000
C       6.033000    3.592000    2.153000
H       6.190000    3.727000    1.069000
H       5.173000    4.232000    2.418000
C      -9.393000    0.108000    1.970000
H      -9.306000   -0.106000    3.049000
H     -10.007000    1.016000    1.859000
H      -9.948000   -0.729000    1.513000
C       7.270000    4.065000    2.912000
H       8.158000    3.469000    2.641000
H       7.498000    5.121000    2.695000
H       7.131000    3.971000    4.003000
Cl     -0.898000    0.767000    2.337000
C       1.775000   -2.021000    2.285000
H       0.869000   -1.429000    2.085000
H       1.557000   -3.093000    2.184000
H       2.118000   -1.817000    3.314000
O       2.819000   -1.712000    1.355000
C       1.595000   -4.099000   -0.930000
C       4.120000   -4.065000   -0.944000
C       2.768000   -2.222000   -2.175000
C       0.308000   -3.300000   -0.853000
C       4.421000   -4.382000    0.519000
C       4.111000   -5.323000   -1.803000
C       2.548000   -2.835000   -3.549000
H       3.830000   -5.128000   -2.845000
H       5.131000   -5.737000   -1.804000
H       3.442000   -6.095000   -1.395000
H       1.682000   -3.511000   -3.582000
H       2.350000   -2.014000   -4.255000
H       3.435000   -3.374000   -3.911000
H       0.028000   -2.858000   -1.818000
H      -0.511000   -3.966000   -0.549000
H       0.365000   -2.480000   -0.128000
C       3.981000   -1.299000   -2.145000
H       4.874000   -1.759000   -2.595000
H       3.741000   -0.398000   -2.729000
H       4.228000   -0.971000   -1.125000
H       1.899000   -1.615000   -1.893000
H       4.901000   -3.390000   -1.312000
H       1.732000   -4.698000   -0.020000
H       1.586000   -4.787000   -1.782000
H       5.395000   -4.891000    0.574000
H       3.668000   -5.057000    0.955000
H       4.469000   -3.470000    1.128000
H       2.822000   -2.649000   -0.183000
N       2.831000   -3.246000   -1.040000
96
MnnPr_DIPEAH_S_fivehalves_C_1_optfreq   E(UB3LYP) =  -3093.090589
Mn      0.176247   -0.610539   -0.445146
O       1.656924    0.756830   -0.380427
N      -1.072956   -2.184055    0.494612
N       1.646181   -1.956606    0.553965
C      -2.653040    0.153822   -0.475708
C      -3.502180    1.121105   -1.110269
C      -4.727582    0.764210   -1.654126
H      -5.348796    1.515595   -2.143934
C      -5.186518   -0.572120   -1.604062
C      -4.392300   -1.510638   -0.961719
H      -4.721930   -2.547346   -0.918063
C      -3.140306   -1.177964   -0.378305
C      -2.419043   -2.222331    0.384433
C      -3.134588   -3.259509    1.021060
H      -4.221908   -3.284687    0.970738
C      -2.447014   -4.232805    1.732784
H      -2.992047   -5.041838    2.223872
C      -1.057005   -4.163948    1.835363
H      -0.512870   -4.921343    2.395886
C      -0.394386   -3.105571    1.207044
C       1.086667   -2.930626    1.305441
C       1.855458   -3.730419    2.153672
H       1.400582   -4.505564    2.767033
C       3.229685   -3.495923    2.223088
H       3.853626   -4.087610    2.896480
C       3.793677   -2.496709    1.445683
H       4.859512   -2.287935    1.517991
C       2.979495   -1.725259    0.583093
C       3.597567   -0.684902   -0.267704
C       4.955707   -0.863922   -0.653867
H       5.445683   -1.800815   -0.394458
C       5.659370    0.087675   -1.373160
C       4.991911    1.289773   -1.713457
H       5.539344    2.053121   -2.268639
C       3.665691    1.497674   -1.366987
C       2.906230    0.500233   -0.653368
O      -2.997681    2.382729   -1.126455
C      -3.785433    3.428000   -1.658939
H      -4.005896    3.270273   -2.729152
H      -3.198235    4.349723   -1.550039
H      -4.737551    3.539265   -1.111202
O       2.967050    2.625149   -1.665849
C       3.629191    3.668295   -2.348286
H       4.492671    4.052327   -1.775840
H       2.897168    4.478184   -2.472848
H       3.982115    3.349495   -3.345550
O      -1.487624    0.550313   -0.004419
C      -6.514391   -0.904840   -2.255085
H      -6.472404   -0.595348   -3.315872
H      -7.295334   -0.265005   -1.803786
C      -6.967120   -2.361615   -2.184045
H      -6.202881   -3.008791   -2.648669
H      -7.033687   -2.677412   -1.128323
C       7.097522   -0.095457   -1.816951
H       7.687502    0.768495   -1.458476
H       7.140098   -0.029095   -2.920391
C       7.790579   -1.382972   -1.374573
H       7.762688   -1.457162   -0.273341
H       7.228612   -2.254577   -1.753020
C      -8.312371   -2.587848   -2.870642
H      -8.267685   -2.312516   -3.938089
H      -8.624003   -3.643172   -2.810978
H      -9.106020   -1.978127   -2.406370
C       9.237777   -1.464229   -1.855408
H       9.837478   -0.625120   -1.463686
H       9.719740   -2.399928   -1.528663
H       9.296354   -1.425196   -2.956438
H      -1.176953    1.800412    1.061412
N      -0.870900    2.589122    1.697352
C       0.266186    3.244531    0.958868
C      -0.430095    1.941460    3.012342
C      -2.115669    3.455299    1.806329
C      -0.095221    3.686015   -0.447817
C       0.037217    0.512862    2.755913
C       0.625115    2.744957    3.765264
C      -1.933008    4.674572    2.696685
H       0.350782    3.799371    3.894766
H       0.733425    2.302208    4.766805
H       1.606485    2.693281    3.271765
H      -1.067179    5.284443    2.401455
H      -2.830335    5.304894    2.603840
H      -1.830153    4.399093    3.756713
H      -0.722274    4.589953   -0.464257
H       0.842452    3.903112   -0.977816
H      -0.616823    2.884635   -0.986883
C      -3.320249    2.611766    2.212375
H      -3.317071    2.364059    3.284578
H      -4.234969    3.188007    2.008693
H      -3.378678    1.677758    1.636578
H      -2.282639    3.785413    0.776106
H      -1.339623    1.903677    3.623234
H       1.053376    2.484689    0.889935
H       0.627205    4.085646    1.561222
H       0.350312    0.061709    3.709038
H       0.898586    0.490006    2.071933
H      -0.764814   -0.102007    2.329285
69
MnnPr_Cl_LH_S_fivehalves_C_0_optfreq   E(UB3LYP) =  -3182.471602
Mn      0.015000    0.115000    0.034000
O       1.426000   -0.893000   -1.003000
N      -1.329000    1.857000   -0.403000
N       1.375000    1.822000   -0.227000
C      -2.715000   -0.705000   -0.953000
C      -3.339000   -1.964000   -0.832000
C      -4.575000   -2.077000   -0.209000
H      -5.055000   -3.052000   -0.110000
C      -5.210000   -0.934000    0.323000
C      -4.575000    0.300000    0.203000
H      -5.034000    1.187000    0.635000
C      -3.315000    0.441000   -0.425000
C      -2.672000    1.776000   -0.485000
C      -3.448000    2.941000   -0.603000
H      -4.531000    2.870000   -0.699000
C      -2.815000    4.180000   -0.611000
H      -3.402000    5.097000   -0.693000
C      -1.426000    4.244000   -0.527000
H      -0.923000    5.209000   -0.537000
C      -0.700000    3.050000   -0.438000
C       0.792000    3.025000   -0.414000
C       1.555000    4.178000   -0.615000
H       1.088000    5.148000   -0.769000
C       2.946000    4.053000   -0.643000
H       3.570000    4.934000   -0.813000
C       3.530000    2.805000   -0.488000
H       4.611000    2.697000   -0.561000
C       2.717000    1.667000   -0.274000
C       3.324000    0.328000   -0.125000
C       4.657000    0.240000    0.366000
H       5.138000    1.153000    0.715000
C       5.344000   -0.959000    0.448000
C       4.684000   -2.135000    0.010000
H       5.217000   -3.085000    0.068000
C       3.384000   -2.095000   -0.469000
C       2.643000   -0.857000   -0.548000
O      -2.611000   -2.976000   -1.366000
C      -3.089000   -4.309000   -1.252000
H      -3.204000   -4.599000   -0.195000
H      -2.335000   -4.951000   -1.726000
H      -4.053000   -4.433000   -1.772000
O       2.691000   -3.183000   -0.895000
C       3.326000   -4.442000   -0.856000
H       4.231000   -4.469000   -1.489000
H       2.601000   -5.173000   -1.242000
H       3.609000   -4.730000    0.173000
O      -1.481000   -0.668000   -1.547000
C      -6.548000   -1.106000    1.013000
H      -6.436000   -1.876000    1.798000
H      -7.259000   -1.540000    0.286000
C      -7.168000    0.147000    1.628000
H      -6.467000    0.583000    2.361000
H      -7.310000    0.912000    0.846000
C       6.756000   -1.081000    0.988000
H       7.369000   -1.620000    0.242000
H       6.743000   -1.743000    1.875000
C       7.463000    0.221000    1.357000
H       7.481000    0.892000    0.480000
H       6.883000    0.751000    2.133000
C      -8.504000   -0.140000    2.309000
H      -8.389000   -0.877000    3.122000
H      -8.937000    0.775000    2.747000
H      -9.238000   -0.549000    1.595000
C       8.888000   -0.007000    1.856000
H       9.506000   -0.503000    1.088000
H       9.381000    0.942000    2.120000
H       8.900000   -0.651000    2.752000
Cl     -0.873000   -1.136000    1.825000
H      -1.255000   -1.580000   -1.815000
68
MnnPr_LH_S_fivehalves_C_1_optfreq   E(UB3LYP) =  -2722.210575
Mn     -0.004000    0.103000    0.294000
O       1.339000   -1.041000   -0.647000
N      -1.367000    1.766000   -0.232000
N       1.350000    1.747000   -0.164000
C      -2.745000   -0.835000   -0.646000
C      -3.415000   -2.076000   -0.578000
C      -4.696000   -2.152000   -0.046000
H      -5.214000   -3.110000    0.005000
C      -5.329000   -0.991000    0.445000
C      -4.654000    0.225000    0.370000
H      -5.125000    1.125000    0.761000
C      -3.354000    0.335000   -0.179000
C      -2.711000    1.670000   -0.290000
C      -3.493000    2.824000   -0.468000
H      -4.577000    2.747000   -0.546000
C      -2.865000    4.061000   -0.566000
H      -3.458000    4.969000   -0.696000
C      -1.474000    4.136000   -0.521000
H      -0.977000    5.100000   -0.613000
C      -0.741000    2.955000   -0.366000
C       0.753000    2.937000   -0.387000
C       1.504000    4.078000   -0.671000
H       1.031000    5.041000   -0.852000
C       2.894000    3.951000   -0.749000
H       3.508000    4.822000   -0.986000
C       3.488000    2.713000   -0.557000
H       4.565000    2.606000   -0.670000
C       2.689000    1.585000   -0.251000
C       3.304000    0.256000   -0.052000
C       4.672000    0.202000    0.342000
H       5.175000    1.135000    0.589000
C       5.370000   -0.988000    0.456000
C       4.689000   -2.192000    0.145000
H       5.233000   -3.134000    0.222000
C       3.355000   -2.186000   -0.229000
C       2.599000   -0.959000   -0.318000
O      -2.687000   -3.106000   -1.078000
C      -3.266000   -4.403000   -1.136000
H      -3.509000   -4.774000   -0.127000
H      -2.514000   -5.057000   -1.595000
H      -4.178000   -4.402000   -1.756000
O       2.639000   -3.301000   -0.527000
C       3.296000   -4.550000   -0.500000
H       4.139000   -4.588000   -1.213000
H       2.551000   -5.304000   -0.790000
H       3.678000   -4.795000    0.508000
O      -1.481000   -0.834000   -1.179000
C      -6.718000   -1.126000    1.034000
H      -6.674000   -1.860000    1.860000
H      -7.369000   -1.593000    0.272000
C      -7.379000    0.155000    1.538000
H      -6.746000    0.616000    2.316000
H      -7.438000    0.888000    0.715000
C       6.818000   -1.071000    0.898000
H       7.399000   -1.577000    0.104000
H       6.882000   -1.748000    1.770000
C       7.505000    0.248000    1.247000
H       7.470000    0.925000    0.375000
H       6.943000    0.755000    2.050000
C      -8.777000   -0.097000    2.099000
H      -8.747000   -0.805000    2.945000
H      -9.239000    0.836000    2.461000
H      -9.444000   -0.526000    1.333000
C       8.955000    0.053000    1.684000
H       9.553000   -0.422000    0.887000
H       9.434000    1.014000    1.932000
H       9.021000   -0.593000    2.575000
H      -1.267000   -1.745000   -1.465000
74
MnnPr_MeCN_Cl_S_2_C_0_optfreq   E(UB3LYP) =  -3314.543378
Mn      0.093134    0.490668    0.948634
O      -1.306399   -0.667325    1.382232
O       1.467416   -0.718433    1.289244
N       1.401673    1.814057    0.136099
C       3.228227   -2.119028    0.626625
C       2.610270   -0.822165    0.655728
C      -2.470292   -0.755367    0.785281
C       4.460542   -2.306064    0.017332
H       4.917178   -3.296585    0.001400
C       3.293574    0.253979    0.034799
C      -2.568720    1.686038    0.158656
C       2.731508    1.615218    0.001609
C      -1.405928    4.206864   -0.152631
H      -0.934900    5.177438   -0.299239
C      -2.798894    4.084121   -0.130712
H      -3.427106    4.971150   -0.234032
N      -1.227923    1.847477    0.209039
C       0.836301    3.038688   -0.023989
C       3.047161   -4.405459    1.257709
H       3.190269   -4.808339    0.239146
H       2.316907   -5.030968    1.789189
H       4.012315   -4.447035    1.793384
C      -3.094054   -2.047706    0.736066
C       5.141458   -1.233698   -0.606746
C       3.001377    4.003932   -0.342095
H       3.643821    4.871976   -0.503096
C       6.471394   -1.514279   -1.276986
C       3.558901    2.742029   -0.214231
H       4.638697    2.618969   -0.264038
C      -3.157407    0.336598    0.199346
C       1.613495    4.163088   -0.275142
H       1.157349    5.142057   -0.412044
C      -4.339141   -2.213132    0.145700
H      -4.799495   -3.201308    0.110143
C      -5.024767   -1.123604   -0.441116
C      -3.380126    2.833880    0.011869
H      -4.463763    2.734823    0.028244
C       4.551437    0.019411   -0.585219
H       5.045888    0.845750   -1.090822
C      -7.050150   -0.184017   -1.751234
H      -6.385450    0.247297   -2.520028
H      -7.202301    0.609468   -0.999064
C      -4.426878    0.126776   -0.402489
H      -4.921886    0.968372   -0.882345
C      -6.365415   -1.382766   -1.098205
C      -0.642410    3.059039    0.026740
C       7.176906   -0.323490   -1.922668
H       6.520962    0.123593   -2.689822
H       7.341287    0.462847   -1.165428
C      -2.894924   -4.357475    1.268208
H      -3.054538   -4.713924    0.234968
H      -3.849678   -4.428566    1.818970
H      -2.151844   -5.001943    1.757392
Cl      0.172665    1.760980    3.035386
O       2.515176   -3.096572    1.234621
O      -2.369518   -3.045490    1.294319
H       7.147783   -1.969551   -0.530132
H       6.321556   -2.299852   -2.040704
H      -7.045986   -1.816772   -0.342471
H      -6.235849   -2.178461   -1.854750
C       8.511778   -0.708944   -2.556385
H       9.005498    0.161672   -3.017615
H       9.204476   -1.127715   -1.806755
H       8.376442   -1.471406   -3.342208
C      -8.390695   -0.550721   -2.384011
H      -9.090413   -0.954812   -1.632885
H      -8.869969    0.325645   -2.849501
H      -8.267208   -1.318918   -3.166195
N      -0.059396   -0.512666   -1.362931
C      -0.902427   -1.037684   -1.959894
C      -1.973695   -1.691383   -2.687701
H      -2.019808   -2.753163   -2.404211
H      -2.930972   -1.209726   -2.436027
H      -1.797225   -1.610987   -3.770918
74
MnnPr_MeCN_Cl_S_fivehalves_C_m1_optfreq   E(UB3LYP) =  -3314.670863
Mn     -0.100690    0.349961   -1.307887
O       1.481713   -0.914976   -1.285922
O      -1.768681   -0.783042   -1.489488
N      -1.429530    1.750548   -0.134093
C      -3.596366   -2.055945   -0.740690
C      -2.848199   -0.814119   -0.786951
C       2.625681   -0.881738   -0.694513
C      -4.777580   -2.176361   -0.028389
H      -5.311822   -3.128036   -0.007899
C      -3.403407    0.286260   -0.059371
C       2.611513    1.613298   -0.147754
C      -2.769030    1.620777   -0.020988
C       1.417541    4.123167    0.000843
H       0.935297    5.097015    0.064843
C       2.809294    4.029757   -0.074331
H       3.419823    4.935731   -0.082100
N       1.267207    1.734301   -0.128283
C      -0.820855    2.941371    0.029960
C      -3.662945   -4.324461   -1.455868
H      -3.742555   -4.753342   -0.439806
H      -3.044122   -4.990912   -2.073464
H      -4.677508   -4.275303   -1.892776
C       3.380225   -2.117337   -0.604290
C      -5.312152   -1.081992    0.698751
C      -2.942189    4.015764    0.333297
H      -3.544633    4.913226    0.492321
C      -6.591915   -1.288098    1.485755
C      -3.555887    2.781000    0.183718
H      -4.641926    2.706223    0.210658
C       3.242427    0.276841   -0.124353
C      -1.549065    4.106844    0.282474
H      -1.055143    5.065626    0.429711
C       4.618621   -2.180446    0.011237
H       5.152943   -3.130113    0.073573
C       5.209228   -1.030231    0.593245
C       3.411177    2.781692   -0.146134
H       4.494833    2.702066   -0.220366
C      -4.620127    0.116326    0.661711
H      -4.995668    0.959846    1.239087
C       7.145101    0.097799    1.890970
H       6.441580    0.519186    2.630161
H       7.255002    0.864465    1.104203
C       4.513927    0.164409    0.507019
H       4.934408    1.055310    0.971254
C       6.550442   -1.172729    1.286058
C       0.673582    2.940986   -0.040295
C      -7.160842   -0.062169    2.198146
H      -6.414558    0.331766    2.909851
H      -7.334722    0.743088    1.462980
C       3.379347   -4.446849   -1.092697
H       3.551407   -4.773135   -0.050455
H       4.348970   -4.451694   -1.623796
H       2.704972   -5.164551   -1.581044
N      -0.373584   -0.980684    1.805988
C       0.683528   -1.316626    2.141869
C       2.002621   -1.746966    2.575963
H       2.274490   -2.680512    2.063098
H       2.750053   -0.979400    2.327878
H       2.000281   -1.918048    3.663242
Cl      0.058423    1.698173   -3.306095
O      -3.026886   -3.067705   -1.450721
O       2.747662   -3.188838   -1.154923
H      -7.364113   -1.692311    0.804383
H      -6.428783   -2.087943    2.233105
H       7.276810   -1.596937    0.567313
H       6.461889   -1.936527    2.081653
C      -8.460179   -0.364865    2.941492
H      -8.853336    0.530802    3.449443
H      -9.241236   -0.727228    2.251542
H      -8.310679   -1.144422    3.707863
C       8.497290   -0.146290    2.557572
H       9.234952   -0.536225    1.835676
H       8.909333    0.781238    2.987292
H       8.413859   -0.884024    3.373765
73
MnnPr_MeCN_S_2_C_1_optfreq   E(UB3LYP) =  -2854.293079
Mn      0.000708    0.391837   -0.841596
O       1.394128   -0.639525   -1.498209
O      -1.365619   -0.732695   -1.370785
N      -1.333287    1.869086   -0.473338
C      -3.175599   -2.069945   -0.677393
C      -2.553584   -0.785709   -0.793400
C       2.571921   -0.715332   -0.901853
C      -4.439963   -2.189932   -0.113383
H      -4.906253   -3.172003   -0.026161
C      -3.251271    0.347150   -0.311290
C       2.648425    1.743305   -0.389653
C      -2.675544    1.698464   -0.406794
C       1.475581    4.280454   -0.384494
H       1.002953    5.260775   -0.359397
C       2.867606    4.157752   -0.332155
H       3.492452    5.052069   -0.292087
N       1.305378    1.894792   -0.479452
C      -0.764268    3.105735   -0.484584
C      -2.984713   -4.407053   -1.078281
H      -3.174628   -4.711195   -0.033911
H      -2.235709   -5.080565   -1.516179
H      -3.924778   -4.493371   -1.650990
C       3.207202   -1.996361   -0.839972
C      -5.139292   -1.060859    0.371203
C      -2.936376    4.109967   -0.452991
H      -3.577121    4.993739   -0.468464
C      -6.504502   -1.268371    0.994478
C      -3.500275    2.844409   -0.412708
H      -4.582352    2.730135   -0.411126
C       3.242465    0.397746   -0.341352
C      -1.545707    4.254795   -0.472347
H      -1.089688    5.243241   -0.481999
C       4.455428   -2.131859   -0.244150
H       4.931141   -3.111965   -0.193486
C       5.124861   -1.023391    0.323460
C       3.453328    2.901144   -0.330119
H       4.536932    2.803208   -0.305091
C      -4.538563    0.184547    0.262947
H      -5.047516    1.059608    0.660695
C       7.155379   -0.030260    1.585833
H       6.496444    0.426682    2.344557
H       7.298690    0.735559    0.803770
C       4.514140    0.220812    0.261696
H       4.999494    1.080056    0.719712
C       6.469140   -1.254043    0.983013
C       0.714683    3.119763   -0.463975
C      -7.231022   -0.016537    1.481869
H      -6.613416    0.498805    2.237880
H      -7.344999    0.693507    0.644293
C       3.056732   -4.310940   -1.369850
H       3.222329   -4.666593   -0.337692
H       4.012697   -4.357600   -1.920430
H       2.327417   -4.968395   -1.862036
N       0.073770   -0.334925    1.254028
C       0.099135   -0.744785    2.333854
C       0.133064   -1.262062    3.684947
H       0.794389   -2.141097    3.723506
H       0.513988   -0.486650    4.366807
H      -0.882833   -1.553876    3.991859
O      -2.443437   -3.101621   -1.153025
O       2.502494   -3.008900   -1.391830
H       6.344468   -2.021062    1.769361
H       7.144521   -1.715861    0.239604
H      -6.400575   -1.976475    1.837133
H      -7.143191   -1.791962    0.259708
C      -8.602723   -0.331768    2.074109
H      -9.110829    0.582098    2.421943
H      -9.257773   -0.816039    1.330202
H      -8.519126   -1.016330    2.935161
C       8.502177   -0.371179    2.219695
H       9.196595   -0.799962    1.477439
H       8.982778    0.522347    2.649714
H       8.387074   -1.111416    3.029575
73
MnnPr_MeCN_S_fivehalves_C_0_optfreq   E(UB3LYP) =  -2854.436423
Mn      0.001989    0.227047   -0.524539
O       1.589143   -0.564127   -1.526072
O      -1.592177   -0.531538   -1.539184
N      -1.343005    2.012479   -0.363282
C      -3.362259   -1.841079   -0.674534
C      -2.696014   -0.572996   -0.857752
C       2.693738   -0.601569   -0.844684
C      -4.568019   -1.937510    0.002982
H      -5.052795   -2.907896    0.124409
C      -3.310599    0.563400   -0.248568
C       2.706906    1.881888   -0.377300
C      -2.689976    1.900724   -0.332702
C       1.508134    4.386831   -0.513899
H       1.027120    5.361288   -0.573500
C       2.901095    4.290172   -0.532179
H       3.510381    5.193520   -0.609524
N       1.360597    2.002942   -0.370488
C      -0.734753    3.214156   -0.401289
C      -3.269484   -4.184081   -1.091294
H      -3.394422   -4.485451   -0.035640
H      -2.582151   -4.886414   -1.582548
H      -4.254333   -4.242353   -1.589346
C       3.350240   -1.869928   -0.633836
C      -5.188201   -0.795956    0.571651
C      -2.867515    4.315475   -0.385366
H      -3.471267    5.225652   -0.403211
C      -6.500110   -0.977494    1.310244
C      -3.481223    3.070730   -0.353420
H      -4.567783    2.992834   -0.361976
C       3.318791    0.542579   -0.262636
C      -1.473662    4.401353   -0.406405
H      -0.986376    5.374219   -0.429949
C       4.556128   -1.959878    0.045162
H       5.033274   -2.931080    0.188385
C       5.186370   -0.810873    0.586663
C       3.506450    3.042363   -0.464499
H       4.591761    2.953376   -0.500138
C      -4.548490    0.426398    0.435522
H      -4.982576    1.312415    0.898082
C       7.126964    0.277999    1.911477
H       6.418582    0.753639    2.612057
H       7.296856    1.012241    1.104724
C       4.556562    0.413546    0.421963
H       4.997768    1.308033    0.861462
C       6.497700   -0.985790    1.327951
C       0.760432    3.207724   -0.431192
C      -7.127900    0.280302    1.908079
H      -6.421078    0.744555    2.617778
H      -7.292215    1.025600    1.110320
C       3.241453   -4.220910   -0.999185
H       3.363504   -4.500934    0.062727
H       4.226373   -4.295926   -1.494867
H       2.550157   -4.928998   -1.476372
N      -0.007488   -1.511569    0.928631
C      -0.019776   -2.654280    0.739530
C      -0.035974   -4.075504    0.469318
H      -0.029173   -4.226175   -0.619600
H       0.852247   -4.550973    0.910135
H      -0.943278   -4.527474    0.895776
O      -2.696269   -2.900980   -1.211646
O       2.676550   -2.937000   -1.146838
H       6.350701   -1.718676    2.143490
H       7.227428   -1.463323    0.647171
H      -6.355107   -1.720294    2.117216
H      -7.229818   -1.445789    0.623144
C      -8.448990   -0.005255    2.619110
H      -8.885475    0.912868    3.044785
H      -9.190980   -0.437652    1.926441
H      -8.311891   -0.723806    3.445079
C       8.444394   -0.001974    2.631468
H       9.187745   -0.445922    1.947623
H       8.882066    0.920462    3.046471
H       8.301828   -0.708914    3.466485
79
MnnPr_MeCN2_S_2_C_1_optfreq   E(UB3LYP) =  -2986.978377
Mn     -0.010000    0.439000    0.607000
O      -1.402000   -0.554000    1.328000
O       1.392000   -0.529000    1.346000
N       1.303000    1.757000   -0.204000
C       3.194000   -1.992000    0.963000
C       2.558000   -0.723000    0.764000
C      -2.564000   -0.754000    0.739000
C       4.440000   -2.252000    0.407000
H       4.914000   -3.222000    0.561000
C       3.229000    0.248000   -0.018000
C      -2.672000    1.560000   -0.250000
C       2.642000    1.576000   -0.266000
C      -1.537000    4.050000   -0.821000
H      -1.077000    5.008000   -1.059000
C      -2.928000    3.905000   -0.818000
H      -3.566000    4.764000   -1.035000
N      -1.333000    1.746000   -0.205000
C       0.720000    2.943000   -0.523000
C       3.040000   -4.148000    1.957000
H       3.203000   -4.707000    1.018000
H       2.310000   -4.691000    2.573000
H       3.997000   -4.086000    2.503000
C      -3.184000   -2.035000    0.913000
C       5.110000   -1.286000   -0.378000
C       2.877000    3.906000   -0.901000
H       3.507000    4.761000   -1.155000
C       6.455000   -1.648000   -0.975000
C       3.454000    2.683000   -0.601000
H       4.537000    2.576000   -0.604000
C      -3.247000    0.223000   -0.024000
C       1.485000    4.045000   -0.885000
H       1.016000    4.990000   -1.152000
C      -4.427000   -2.298000    0.351000
H      -4.890000   -3.277000    0.486000
C      -5.110000   -1.324000   -0.414000
C      -3.495000    2.670000   -0.546000
H      -4.577000    2.556000   -0.537000
C       4.500000   -0.057000   -0.575000
H       4.986000    0.686000   -1.203000
C      -7.148000   -0.611000   -1.843000
H      -6.493000   -0.301000   -2.676000
H      -7.298000    0.289000   -1.221000
C      -4.514000   -0.084000   -0.586000
H      -5.009000    0.666000   -1.199000
C      -6.450000   -1.691000   -1.019000
C      -0.760000    2.941000   -0.507000
C       7.143000   -0.574000   -1.816000
H       6.487000   -0.287000   -2.657000
H       7.280000    0.338000   -1.210000
C      -3.004000   -4.208000    1.864000
H      -3.161000   -4.750000    0.915000
H      -3.962000   -4.167000    2.412000
H      -2.268000   -4.753000    2.470000
N       0.024000   -0.778000   -1.340000
C       0.104000   -1.414000   -2.301000
C       0.208000   -2.215000   -3.504000
H      -0.497000   -3.059000   -3.447000
H      -0.032000   -1.597000   -4.382000
H       1.234000   -2.603000   -3.599000
N      -0.029000    1.890000    2.472000
C      -0.050000    2.567000    3.408000
C      -0.075000    3.416000    4.583000
H      -1.118000    3.611000    4.876000
H       0.426000    4.370000    4.361000
H       0.448000    2.915000    5.412000
C      -8.491000   -1.078000   -2.398000
H      -9.182000   -1.363000   -1.586000
H      -8.980000   -0.287000   -2.990000
H      -8.370000   -1.958000   -3.052000
C       8.494000   -1.035000   -2.357000
H       8.975000   -0.249000   -2.962000
H       9.185000   -1.296000   -1.538000
H       8.386000   -1.928000   -2.995000
O      -2.469000   -2.917000    1.647000
O       2.489000   -2.868000    1.715000
H      -7.123000   -2.010000   -0.202000
H      -6.316000   -2.592000   -1.646000
H       6.333000   -2.561000   -1.587000
H       7.130000   -1.946000   -0.151000
79
MnnPr_MeCN2_S_fivehalves_C_0_optfreq   E(UB3LYP) =  -2987.114465
Mn     -0.077922    0.227861    0.876955
O      -1.775847   -0.671067    1.496548
O       1.657002   -0.486976    1.643250
N       1.256687    1.733512   -0.155172
C       3.498151   -1.854922    1.091540
C       2.744519   -0.627474    0.957448
C      -2.831796   -0.843607    0.768491
C       4.674315   -2.070809    0.390420
H       5.215148   -3.011837    0.504228
C       3.273605    0.346855    0.057332
C      -2.783194    1.470672   -0.291767
C       2.603823    1.643904   -0.182426
C      -1.647141    3.966835   -0.757132
H      -1.189207    4.936386   -0.943543
C      -3.037151    3.833345   -0.770194
H      -3.668948    4.705304   -0.954260
N      -1.443991    1.636439   -0.242323
C       0.621392    2.877367   -0.477523
C       3.582686   -3.997992    2.122933
H       3.652128   -4.566491    1.177314
H       2.972140   -4.569830    2.835935
H       4.601050   -3.884034    2.537447
C      -3.545444   -2.098259    0.867926
C       5.188451   -1.097647   -0.502204
C       2.725599    3.983561   -0.803593
H       3.307826    4.877266   -1.039617
C       6.462720   -1.410854   -1.261872
C       3.367181    2.793369   -0.490969
H       4.455197    2.745609   -0.468137
C      -3.380672    0.128011   -0.123309
C       1.330195    4.034007   -0.816558
H       0.818651    4.956594   -1.084487
C      -4.695437   -2.345476    0.134444
H      -5.206774   -3.305423    0.225404
C      -5.225692   -1.376708   -0.754299
C      -3.610022    2.589659   -0.544396
H      -4.693387    2.476146   -0.540979
C       4.483072    0.087643   -0.643934
H       4.840651    0.839089   -1.346982
C      -7.019774   -0.634968   -2.468174
H      -6.244659   -0.340198   -3.196892
H      -7.241088    0.270347   -1.876204
C      -4.564317   -0.163384   -0.856438
H      -4.936642    0.590762   -1.549288
C      -6.469648   -1.724068   -1.548948
C      -0.874424    2.833653   -0.486221
C       6.945014   -0.353203   -2.252907
H       6.154357   -0.159122   -2.998766
H       7.106200    0.602500   -1.724447
C      -3.602209   -4.243112    1.898276
H      -3.633053   -4.817507    0.954146
H      -4.634008   -4.151339    2.284496
H      -2.998510   -4.798215    2.630233
N       0.205059   -1.222589   -0.966162
C       1.071477   -1.704867   -1.565896
C       2.168551   -2.297094   -2.305253
H       2.324045   -3.333881   -1.971976
H       1.943032   -2.290247   -3.382302
H       3.085663   -1.716759   -2.117683
N      -0.262100    1.803330    2.612141
C      -0.463772    2.687077    3.329853
C      -0.720859    3.802615    4.220761
H      -1.759200    3.757003    4.582405
H      -0.566107    4.748493    3.679626
H      -0.034416    3.759806    5.079859
C      -8.276936   -1.077049   -3.214176
H      -9.085432   -1.344891   -2.512801
H      -8.657505   -0.279704   -3.873052
H      -8.078988   -1.962584   -3.841863
C       8.230879   -0.762854   -2.967753
H       8.562808    0.011636   -3.678116
H       9.051520   -0.931124   -2.249757
H       8.092685   -1.699118   -3.534887
O      -2.985644   -2.986630    1.732782
O       2.941723   -2.755049    1.945051
H      -7.265768   -2.029038   -0.843923
H      -6.265977   -2.628426   -2.153060
H       6.327358   -2.367321   -1.800620
H       7.270958   -1.608806   -0.532649
108
MnnPr_MeCN2_DIPEAH_S_fivehalves_C_1_optfreq   E(UB3LYP) =  -3358.460048
Mn     -0.091869   -0.505226    0.483340
O       1.597020    0.656113    0.239776
O      -1.801488    0.475247    0.962862
N      -1.455694   -2.301225    0.457281
C      -3.768585    1.453423    0.111120
C      -2.946804    0.296993    0.379418
C       2.649104    0.241003   -0.437462
C      -4.975017    1.352571   -0.562096
H      -5.561291    2.247909   -0.774363
C      -3.473755   -0.969637   -0.018004
C       2.596331   -2.154516    0.444825
C      -2.796194   -2.246039    0.301307
C       1.375553   -4.390596    1.544046
H       0.874123   -5.258943    1.969356
C       2.751127   -4.213962    1.703547
H       3.336783   -4.947554    2.262122
N       1.259779   -2.309675    0.362688
C      -0.827861   -3.465301    0.717914
C      -3.927041    3.828418    0.269948
H      -4.031105    3.989001   -0.817976
H      -3.327086    4.642982    0.696152
H      -4.931728    3.846985    0.728160
C       3.278111    1.128723   -1.374523
C      -5.463939    0.099299   -1.004530
C      -2.915302   -4.638082    0.705187
H      -3.497799   -5.556042    0.811175
C      -6.768220    0.059932   -1.776245
C      -3.553144   -3.433899    0.446106
H      -4.638841   -3.400691    0.373562
C       3.234168   -1.048931   -0.307872
C      -1.525035   -4.668713    0.837921
H      -1.002447   -5.606138    1.024104
C       4.462320    0.795376   -2.020434
H       4.924022    1.504036   -2.709197
C       5.080403   -0.457413   -1.821455
C       3.369648   -3.097374    1.151496
H       4.442750   -2.945091    1.265469
C      -4.713590   -1.028655   -0.712138
H      -5.065442   -1.999982   -1.055363
C       6.974923   -2.147479   -2.325765
H       6.244972   -2.920394   -2.623208
H       7.157252   -2.299060   -1.247531
C       4.444299   -1.358961   -0.979510
H       4.854639   -2.360470   -0.855143
C       6.373070   -0.761900   -2.552388
C       0.654424   -3.399317    0.871965
C      -7.242090   -1.313716   -2.246969
H      -6.468686   -1.770959   -2.888674
H      -7.351997   -1.984656   -1.377232
C       3.099512    3.179954   -2.579126
H       3.141245    2.682568   -3.563464
H       4.100906    3.576830   -2.338106
H       2.390069    4.016210   -2.633863
N      -0.576659   -0.323658   -1.807375
C      -1.450047    0.046425   -2.472806
C      -2.552633    0.530340   -3.277606
H      -2.564852    1.630345   -3.255073
H      -2.441994    0.186971   -4.317128
H      -3.497862    0.147948   -2.861784
N       0.248015   -1.073908    2.785186
C       0.479442   -1.729351    3.709616
C       0.775226   -2.581380    4.844910
H       1.857178   -2.777417    4.885914
H       0.238559   -3.535796    4.733524
H       0.457639   -2.091387    5.777535
C       8.276873   -2.352832   -3.097008
H       9.040711   -1.615751   -2.796167
H       8.695374   -3.357301   -2.922623
H       8.120278   -2.240197   -4.183288
C      -8.563217   -1.247610   -3.010064
H      -8.888173   -2.246931   -3.342201
H      -9.366971   -0.826364   -2.382596
H      -8.476462   -0.609710   -3.906058
O       2.622784    2.304790   -1.577015
O      -3.242254    2.627608    0.557722
H       7.122513    0.001806   -2.272299
H       6.210025   -0.615712   -3.636273
H      -6.678656    0.725890   -2.654768
H      -7.560646    0.516575   -1.154134
C      -0.875116    4.182468    2.534678
C      -0.113815    2.982177    1.993737
H      -1.264407    4.837219    1.743347
H      -0.265694    4.783025    3.226706
H      -1.740753    3.801993    3.096900
C       0.414301    2.094327    3.114416
H      -0.434684    1.560477    3.562432
H       0.907737    2.670096    3.912114
H       1.114973    1.340105    2.733194
N       1.017993    3.352710    1.036145
H      -0.798639    2.377924    1.385552
C       2.189087    4.070445    1.713341
C       3.513440    3.545280    1.174543
H       3.580841    2.451554    1.262949
H       4.331337    3.986301    1.763834
H       3.662944    3.821044    0.122240
C       2.103679    5.590650    1.629231
H       2.873986    6.007791    2.295204
H       1.132318    5.980927    1.958208
H       2.307648    5.960932    0.614222
H       2.115766    3.782428    2.766952
C       0.532671    4.049202   -0.204523
C      -0.352863    3.173988   -1.072684
H      -1.293719    2.904114   -0.577230
H       0.178954    2.258936   -1.357451
H      -0.596178    3.733847   -1.989266
H       1.430044    4.345880   -0.754485
H       0.015173    4.963307    0.105444
H       1.378905    2.421473    0.706463
69
MnnPr_O2_S_fivehalves_C_0_optfreq   E(UB3LYP) =  -2871.969263
Mn     -0.011938    0.228743   -0.434698
O      -1.400545   -0.779347   -1.220847
N       1.344514    1.762818   -0.420290
N      -1.304672    1.796039   -0.372776
C       2.568515   -0.900783   -0.542378
C       3.230970   -2.164438   -0.386073
C       4.528415   -2.228121    0.103198
H       5.018972   -3.194649    0.225747
C       5.233846   -1.057722    0.471312
C       4.604403    0.166846    0.313181
H       5.121355    1.075085    0.615619
C       3.281428    0.273092   -0.193111
C       2.689579    1.607523   -0.386798
C       3.507950    2.749111   -0.534046
H       4.590007    2.637739   -0.564722
C       2.937328    4.005554   -0.669017
H       3.571710    4.886179   -0.787568
C       1.547496    4.140178   -0.654604
H       1.084705    5.121498   -0.741638
C       0.772275    2.989358   -0.534219
C      -0.704931    3.009994   -0.485053
C      -1.455588    4.182229   -0.516075
H      -0.973437    5.155038   -0.592352
C      -2.847267    4.082951   -0.443464
H      -3.462220    4.984358   -0.480387
C      -3.444890    2.836728   -0.334969
H      -4.529664    2.751867   -0.311440
C      -2.651412    1.669599   -0.291678
C      -3.267955    0.338692   -0.185031
C      -4.568953    0.212765    0.369666
H      -5.042235    1.096100    0.793894
C      -5.227327   -1.005608    0.420307
C      -4.576797   -2.143449   -0.115525
H      -5.091352   -3.104558   -0.078060
C      -3.301979   -2.059479   -0.658734
C      -2.603663   -0.805640   -0.696988
O       2.492841   -3.238884   -0.751060
C       3.067413   -4.524832   -0.633016
H       3.972300   -4.629023   -1.257868
H       2.309210   -5.239560   -0.981152
H       3.330184   -4.762583    0.413223
O      -2.616854   -3.104866   -1.179279
C      -3.226649   -4.379861   -1.177772
H      -3.448454   -4.727122   -0.152938
H      -2.508775   -5.070922   -1.640443
H      -4.162298   -4.388413   -1.764838
O       1.347529   -0.906540   -1.029184
C       6.635195   -1.205823    1.028769
H       7.238977   -1.779208    0.301388
H       6.589504   -1.847431    1.928268
C       7.373712    0.084707    1.377500
H       7.431304    0.729959    0.483537
H       6.794454    0.651698    2.126826
C      -6.603198   -1.181816    1.030622
H      -6.534405   -1.932278    1.839875
H      -7.264147   -1.641196    0.272573
C      -7.275424    0.075939    1.577336
H      -6.634649    0.529855    2.353150
H      -7.361375    0.827858    0.773570
C       8.780625   -0.174618    1.911786
H       9.397582   -0.710277    1.170418
H       9.297940    0.766426    2.159281
H       8.754036   -0.791765    2.825883
C      -8.657690   -0.207633    2.161244
H      -8.600234   -0.932655    2.990815
H      -9.126427    0.710069    2.551847
H      -9.334779   -0.630903    1.399951
O      -0.275176   -0.800706    1.460467
O       0.142107    0.394794    1.793431
69
MnnPr_O2_S_2_C_m1_optfreq   E(UB3LYP) =  -2872.065783
Mn     -0.018000    0.255000   -0.424000
O      -1.379000   -0.967000   -0.896000
N       1.270000    1.759000   -0.426000
N      -1.353000    1.733000   -0.410000
C       2.575000   -0.865000   -0.618000
C       3.291000   -2.111000   -0.570000
C       4.602000   -2.168000   -0.119000
H       5.126000   -3.123000   -0.073000
C       5.273000   -1.000000    0.316000
C       4.596000    0.208000    0.254000
H       5.091000    1.108000    0.610000
C       3.259000    0.311000   -0.219000
C       2.628000    1.643000   -0.323000
C       3.418000    2.803000   -0.342000
H       4.502000    2.721000   -0.333000
C       2.820000    4.074000   -0.407000
H       3.444000    4.970000   -0.416000
C       1.443000    4.179000   -0.456000
H       0.959000    5.156000   -0.479000
C       0.664000    3.003000   -0.468000
C      -0.772000    2.987000   -0.495000
C      -1.573000    4.146000   -0.585000
H      -1.106000    5.128000   -0.651000
C      -2.948000    4.015000   -0.600000
H      -3.587000    4.895000   -0.695000
C      -3.524000    2.736000   -0.488000
H      -4.606000    2.629000   -0.521000
C      -2.713000    1.598000   -0.361000
C      -3.323000    0.266000   -0.170000
C      -4.665000    0.177000    0.292000
H      -5.176000    1.094000    0.578000
C      -5.330000   -1.031000    0.424000
C      -4.637000   -2.217000    0.077000
H      -5.152000   -3.174000    0.177000
C      -3.321000   -2.175000   -0.359000
C      -2.617000   -0.925000   -0.484000
O       2.577000   -3.189000   -0.986000
C       3.195000   -4.456000   -0.958000
H       4.088000   -4.496000   -1.608000
H       2.454000   -5.177000   -1.329000
H       3.494000   -4.747000    0.066000
O      -2.591000   -3.268000   -0.697000
C      -3.198000   -4.539000   -0.599000
H      -3.509000   -4.769000    0.436000
H      -2.443000   -5.273000   -0.915000
H      -4.080000   -4.627000   -1.259000
O       1.338000   -0.892000   -1.042000
C       6.689000   -1.134000    0.841000
H       7.309000   -1.616000    0.062000
H       6.687000   -1.850000    1.684000
C       7.379000    0.153000    1.291000
H       7.404000    0.871000    0.454000
H       6.783000    0.633000    2.087000
C      -6.754000   -1.148000    0.932000
H      -6.755000   -1.768000    1.848000
H      -7.341000   -1.728000    0.196000
C      -7.486000    0.161000    1.223000
H      -6.931000    0.734000    1.986000
H      -7.493000    0.789000    0.315000
C       8.799000   -0.091000    1.798000
H       9.432000   -0.540000    1.014000
H       9.280000    0.847000    2.118000
H       8.804000   -0.780000    2.659000
C      -8.919000   -0.063000    1.700000
H      -8.944000   -0.662000    2.626000
H      -9.430000    0.891000    1.907000
H      -9.513000   -0.603000    0.943000
O       0.033000   -0.108000    1.480000
O       1.165000   -0.275000    2.119000
70
MnnPr_O2_Cl_S_fivehalves_C_m1_optfreq   E(UB3LYP) =  -3332.202769
O       0.044507   -0.682801   -2.726623
Mn     -0.000085   -0.002972   -0.797263
Cl     -0.026860    0.836003    1.370317
O      -1.673362    0.880980   -1.379062
O       1.650064    0.937473   -1.331358
N       1.367973   -1.700896   -0.290029
C       3.471951    2.158621   -0.470942
C       2.757255    0.919387   -0.653153
C      -2.776270    0.870229   -0.695950
C       4.675918    2.206035    0.216639
H       5.195519    3.156908    0.346889
C       3.339597   -0.250581   -0.089246
C      -2.682760   -1.610478   -0.168064
C       2.711295   -1.582118   -0.229377
C      -1.451113   -4.104036   -0.171902
H      -0.954186   -5.071800   -0.149535
C      -2.843093   -4.028813   -0.108823
H      -3.440130   -4.942419   -0.061459
N      -1.341219   -1.715560   -0.283456
C       0.768118   -2.905155   -0.309366
C       3.477642    4.501524   -0.887446
H       3.583646    4.797447    0.172278
H       2.826159    5.227295   -1.394305
H       4.476716    4.528963   -1.359751
C      -3.515549    2.102419   -0.565850
C       5.247246    1.038547    0.779544
C       2.905175   -3.995826   -0.311728
H       3.515182   -4.901420   -0.345862
C       3.509906   -2.747231   -0.261773
H       4.595767   -2.663775   -0.265183
C      -3.330846   -0.284863   -0.074930
C       1.513187   -4.088938   -0.316962
H       1.030555   -5.063948   -0.339117
C      -4.711840    2.159507    0.133131
H      -5.249174    3.105070    0.224417
C      -5.252640    1.008734    0.758245
C      -3.463297   -2.787879   -0.104797
H      -4.549391   -2.719792   -0.067755
C       4.572620   -0.161186    0.611096
H       4.976855   -1.067505    1.059985
C      -7.111330   -0.127964    2.158833
H      -6.369419   -0.557663    2.854220
H      -7.267059   -0.886922    1.372251
C      -4.557219   -0.184257    0.637084
H      -4.939698   -1.074711    1.133729
C      -0.725571   -2.912915   -0.269670
C       7.140416   -0.125813    2.109114
H       6.413488   -0.593908    2.795497
H       7.297060   -0.850248    1.290832
C      -3.575782    4.420502   -1.099898
H      -3.677568    4.768211   -0.055585
H      -4.580062    4.402195   -1.561539
H      -2.945782    5.133235   -1.650559
O      -0.018248   -1.932176   -2.962942
O      -2.934919    3.167291   -1.178939
O       2.862851    3.240095   -1.024098
C      -6.548445    1.147083    1.533537
H      -7.314088    1.582677    0.864489
H      -6.407494    1.901320    2.330619
C       6.551428    1.164934    1.542763
H       6.410627    1.884732    2.371000
H       7.301778    1.637783    0.881705
C       8.458466    0.105279    2.845177
H       8.866540   -0.835843    3.248252
H       9.220082    0.539837    2.175510
H       8.327723    0.801805    3.690800
C      -8.423513    0.113993    2.901876
H      -9.199294    0.511254    2.225334
H      -8.813303   -0.815879    3.346964
H      -8.292431    0.845199    3.717651
98
MnnPr_O2_DIPEAH_S_fivehalves_C_1_optfreq   E(UB3LYP) =  -3243.310375
Mn      0.178000   -0.692000   -0.124000
O       1.434000    0.658000   -0.314000
N      -1.034000   -2.132000    0.627000
N       1.599000   -1.879000    0.745000
C      -2.490000    0.196000   -0.416000
C      -3.252000    1.209000   -1.072000
C      -4.486000    0.915000   -1.638000
H      -5.051000    1.696000   -2.149000
C      -5.023000   -0.390000   -1.587000
C      -4.301000   -1.373000   -0.925000
H      -4.689000   -2.389000   -0.884000
C      -3.045000   -1.103000   -0.326000
C      -2.376000   -2.159000    0.452000
C      -3.117000   -3.194000    1.059000
H      -4.200000   -3.214000    0.955000
C      -2.471000   -4.163000    1.813000
H      -3.045000   -4.964000    2.283000
C      -1.086000   -4.102000    1.985000
H      -0.566000   -4.856000    2.573000
C      -0.390000   -3.058000    1.383000
C       1.072000   -2.879000    1.497000
C       1.876000   -3.679000    2.305000
H       1.445000   -4.477000    2.906000
C       3.248000   -3.420000    2.337000
H       3.902000   -4.008000    2.984000
C       3.775000   -2.411000    1.546000
H       4.841000   -2.196000    1.580000
C       2.931000   -1.642000    0.715000
C       3.487000   -0.613000   -0.182000
C       4.848000   -0.702000   -0.572000
H       5.433000   -1.556000   -0.237000
C       5.439000    0.242000   -1.398000
C       4.650000    1.321000   -1.857000
H       5.106000    2.064000   -2.512000
C       3.311000    1.435000   -1.505000
C       2.698000    0.465000   -0.649000
O      -2.675000    2.435000   -1.084000
C      -3.371000    3.515000   -1.677000
H      -3.564000    3.335000   -2.748000
H      -2.723000    4.396000   -1.574000
H      -4.330000    3.708000   -1.166000
O       2.493000    2.432000   -1.914000
C       3.017000    3.437000   -2.761000
H       3.837000    3.994000   -2.275000
H       2.190000    4.128000   -2.972000
H       3.386000    3.017000   -3.713000
O      -1.311000    0.521000    0.099000
C      -6.353000   -0.653000   -2.263000
H      -6.260000   -0.388000   -3.332000
H      -7.096000    0.058000   -1.857000
C      -6.908000   -2.072000   -2.150000
H      -6.183000   -2.787000   -2.575000
H      -7.016000   -2.342000   -1.085000
C       6.886000    0.163000   -1.844000
H       7.377000    1.121000   -1.592000
H       6.911000    0.112000   -2.948000
C       7.715000   -0.986000   -1.274000
H       7.698000   -0.942000   -0.171000
H       7.252000   -1.949000   -1.549000
C      -8.252000   -2.230000   -2.857000
H      -8.168000   -2.000000   -3.933000
H      -8.637000   -3.259000   -2.765000
H      -9.011000   -1.550000   -2.432000
C       9.161000   -0.960000   -1.763000
H       9.665000   -0.023000   -1.472000
H       9.744000   -1.796000   -1.344000
H       9.213000   -1.034000   -2.863000
O      -0.280000   -0.897000   -2.228000
O       0.514000   -1.902000   -1.945000
H      -1.020000    1.800000    1.256000
N      -0.778000    2.575000    1.920000
C       0.389000    3.277000    1.274000
C      -0.412000    1.908000    3.252000
C      -2.052000    3.409000    1.968000
C       0.103000    3.782000   -0.127000
C       0.063000    0.482000    3.004000
C       0.597000    2.701000    4.076000
C      -1.945000    4.622000    2.878000
H       0.313000    3.753000    4.204000
H       0.643000    2.243000    5.076000
H       1.606000    2.656000    3.643000
H      -1.087000    5.262000    2.625000
H      -2.857000    5.224000    2.752000
H      -1.878000    4.337000    3.938000
H      -0.583000    4.641000   -0.132000
H       1.057000    4.105000   -0.565000
H      -0.308000    2.985000   -0.759000
C      -3.253000    2.530000    2.304000
H      -3.308000    2.284000    3.376000
H      -4.170000    3.079000    2.043000
H      -3.252000    1.593000    1.730000
H      -2.173000    3.743000    0.933000
H      -1.355000    1.865000    3.808000
H       1.192000    2.531000    1.234000
H       0.701000    4.094000    1.933000
H       0.321000    0.017000    3.967000
H       0.964000    0.462000    2.372000
H      -0.719000   -0.126000    2.533000
98
MnnPr_O2_DIPEAH_S_2_C_0_optfreq   E(UB3LYP) =  -3243.454738
Mn      0.172018   -0.667642   -0.568698
O       1.573245    0.787311   -0.179357
N      -1.087410   -2.139444    0.588946
N       1.590013   -1.869759    0.715351
C      -2.555239    0.194169   -0.407856
C      -3.350558    1.192857   -1.061718
C      -4.596662    0.893152   -1.595957
H      -5.175770    1.668321   -2.099916
C      -5.130648   -0.413388   -1.520535
C      -4.384552   -1.383422   -0.866844
H      -4.767322   -2.400878   -0.804778
C      -3.115225   -1.106844   -0.297343
C      -2.430458   -2.165693    0.471702
C      -3.166132   -3.183789    1.116099
H      -4.253161   -3.199207    1.052751
C      -2.496201   -4.149343    1.855926
H      -3.054114   -4.945329    2.354078
C      -1.107934   -4.083738    1.981824
H      -0.575799   -4.827284    2.572117
C      -0.431133   -3.042785    1.337554
C       1.042534   -2.854338    1.456694
C       1.811981   -3.652732    2.307842
H       1.357063   -4.435647    2.911482
C       3.183447   -3.409363    2.385977
H       3.809628   -3.998597    3.059640
C       3.741195   -2.405318    1.609852
H       4.806146   -2.189816    1.679782
C       2.923645   -1.638667    0.746071
C       3.534333   -0.604023   -0.110617
C       4.887989   -0.767296   -0.513970
H       5.399389   -1.690850   -0.246190
C       5.558862    0.183575   -1.266144
C       4.857864    1.362979   -1.622710
H       5.377813    2.121035   -2.211067
C       3.535122    1.553987   -1.254377
C       2.811775    0.562994   -0.493041
O      -2.782184    2.426592   -1.106319
C      -3.498872    3.489845   -1.698566
H      -3.714390    3.294845   -2.763728
H      -2.858762    4.379019   -1.623208
H      -4.450256    3.684133   -1.172609
O       2.805664    2.657222   -1.572989
C       3.420596    3.677386   -2.327413
H       4.292052    4.111244   -1.804048
H       2.666350    4.463599   -2.471148
H       3.751011    3.315559   -3.317926
O      -1.369860    0.527587    0.064133
C      -6.477916   -0.685633   -2.159959
H      -6.412525   -0.444141   -3.237330
H      -7.211268    0.034271   -1.751740
C      -7.034760   -2.099522   -2.005262
H      -6.323983   -2.825878   -2.436084
H      -7.114170   -2.349594   -0.932826
C       6.991665    0.022062   -1.735560
H       7.569295    0.909213   -1.414938
H       7.010920    0.056867   -2.841326
C       7.725188   -1.235317   -1.272198
H       7.720522   -1.279348   -0.168934
H       7.177767   -2.130523   -1.615007
C      -8.398714   -2.266692   -2.671499
H      -8.344050   -2.055470   -3.752993
H      -8.783990   -3.292160   -2.551007
H      -9.143047   -1.576927   -2.238508
C       9.164293   -1.294914   -1.779942
H       9.750545   -0.430573   -1.424182
H       9.676166   -2.208953   -1.437602
H       9.200038   -1.285411   -2.882637
O      -0.307117   -0.728221   -2.405010
O       0.761163   -1.589953   -2.111335
H      -1.060723    1.748403    1.168383
N      -0.817242    2.530572    1.841743
C       0.311743    3.265964    1.169177
C      -0.393001    1.862397    3.153022
C      -2.103639    3.334037    1.938576
C      -0.030780    3.778948   -0.216537
C       0.113689    0.453097    2.871781
C       0.621326    2.672219    3.954244
C      -1.991258    4.551851    2.843104
H       0.315842    3.715433    4.105821
H       0.715191    2.204627    4.946011
H       1.616428    2.659825    3.486381
H      -1.157312    5.210467    2.561272
H      -2.920214    5.134941    2.751919
H      -1.880070    4.269938    3.900714
H      -0.728953    4.629075   -0.197559
H       0.904713    4.111719   -0.685981
H      -0.457786    2.978944   -0.833527
C      -3.275781    2.434072    2.319738
H      -3.289292    2.192764    3.393268
H      -4.211917    2.963687    2.088178
H      -3.274067    1.495267    1.749309
H      -2.271647    3.664224    0.908769
H      -1.315469    1.790085    3.740791
H       1.119018    2.531289    1.071979
H       0.629905    4.081864    1.827335
H       0.423906   -0.013811    3.818455
H       0.974679    0.468153    2.189228
H      -0.666316   -0.167909    2.414512
70
MnnPr_O2_LH_S_fivehalves_C_1_optfreq   E(UB3LYP) =  -2872.419561
Mn      0.055000    0.279000   -0.341000
O      -1.517000   -0.652000   -1.558000
N       1.377000    1.785000   -0.373000
N      -1.288000    1.837000   -0.345000
C       2.560000   -0.907000   -0.451000
C       3.171000   -2.182000   -0.242000
C       4.482000   -2.259000    0.211000
H       4.950000   -3.232000    0.366000
C       5.228000   -1.094000    0.498000
C       4.630000    0.145000    0.305000
H       5.182000    1.047000    0.558000
C       3.300000    0.266000   -0.168000
C       2.721000    1.607000   -0.364000
C       3.545000    2.740000   -0.530000
H       4.626000    2.620000   -0.582000
C       2.983000    4.001000   -0.657000
H       3.623000    4.875000   -0.787000
C       1.594000    4.153000   -0.619000
H       1.143000    5.141000   -0.698000
C       0.807000    3.015000   -0.486000
C      -0.672000    3.045000   -0.434000
C      -1.413000    4.225000   -0.465000
H      -0.920000    5.194000   -0.528000
C      -2.805000    4.143000   -0.415000
H      -3.408000    5.052000   -0.444000
C      -3.420000    2.899000   -0.348000
H      -4.506000    2.818000   -0.347000
C      -2.636000    1.734000   -0.317000
C      -3.277000    0.400000   -0.271000
C      -4.514000    0.235000    0.397000
H      -4.938000    1.094000    0.912000
C      -5.171000   -0.992000    0.438000
C      -4.590000   -2.100000   -0.214000
H      -5.095000   -3.066000   -0.186000
C      -3.373000   -1.966000   -0.872000
C      -2.726000   -0.715000   -0.904000
O       2.388000   -3.243000   -0.529000
C       2.919000   -4.545000   -0.359000
H       3.795000   -4.715000   -1.009000
H       2.121000   -5.245000   -0.643000
H       3.209000   -4.733000    0.689000
O      -2.694000   -2.939000   -1.524000
C      -3.235000   -4.254000   -1.572000
H      -3.351000   -4.670000   -0.558000
H      -2.519000   -4.863000   -2.138000
H      -4.211000   -4.260000   -2.086000
O       1.325000   -0.889000   -0.931000
C       6.642000   -1.255000    1.015000
H       7.204000   -1.873000    0.290000
H       6.608000   -1.861000    1.939000
C       7.424000    0.028000    1.287000
H       7.469000    0.636000    0.367000
H       6.885000    0.639000    2.032000
C      -6.487000   -1.193000    1.161000
H      -6.348000   -1.994000    1.910000
H      -7.216000   -1.601000    0.438000
C      -7.090000    0.032000    1.844000
H      -6.374000    0.435000    2.582000
H      -7.245000    0.832000    1.099000
C       8.841000   -0.249000    1.786000
H       9.418000   -0.829000    1.046000
H       9.389000    0.686000    1.980000
H       8.828000   -0.830000    2.724000
C      -8.413000   -0.283000    2.538000
H      -8.283000   -1.057000    3.313000
H      -8.835000    0.611000    3.025000
H      -9.162000   -0.658000    1.819000
O      -0.668000   -0.872000    1.152000
O       0.062000   -0.035000    1.846000
H      -1.325000   -1.540000   -1.929000
70
MnnPr_O2_LH_S_2_C_0_optfreq   E(UB3LYP) =  -2872.582788
Mn      0.073342    0.125617    0.115395
O      -1.405774   -0.736843   -1.419165
N       1.335570    1.859620   -0.219285
N      -1.326688    1.829636   -0.429804
C       2.560069   -0.775789   -0.628942
C       3.249079   -2.037859   -0.592190
C       4.537277   -2.137823   -0.083926
H       5.036668   -3.107368   -0.050163
C       5.223097   -1.005620    0.419685
C       4.580055    0.221617    0.372613
H       5.078913    1.106672    0.765311
C       3.264733    0.363247   -0.141745
C       2.677650    1.712225   -0.257799
C       3.488426    2.851532   -0.452298
H       4.571404    2.747312   -0.503141
C       2.896103    4.095833   -0.620463
H       3.515742    4.981444   -0.777124
C       1.503174    4.207936   -0.628965
H       1.029610    5.172468   -0.803834
C       0.745458    3.051867   -0.433510
C      -0.743230    3.040567   -0.487843
C      -1.502323    4.209822   -0.613574
H      -1.028487    5.189494   -0.645765
C      -2.888589    4.096039   -0.701211
H      -3.506227    4.989188   -0.816244
C      -3.479581    2.837686   -0.646326
H      -4.560138    2.730092   -0.734373
C      -2.666326    1.701137   -0.489841
C      -3.272571    0.351958   -0.359938
C      -4.540732    0.202941    0.249955
H      -5.036791    1.094464    0.629008
C      -5.141873   -1.043048    0.414267
C      -4.463050   -2.191616   -0.045775
H      -4.918935   -3.173591    0.087111
C      -3.217140   -2.072267   -0.649920
C      -2.632859   -0.800373   -0.821742
O       2.533371   -3.083080   -1.078911
C       3.121470   -4.366433   -1.065594
H       4.042024   -4.405126   -1.675498
H       2.381452   -5.056179   -1.494804
H       3.364714   -4.697172   -0.039744
O      -2.453063   -3.085565   -1.130198
C      -2.906153   -4.423606   -0.984209
H      -3.041287   -4.683408    0.078959
H      -2.128317   -5.064105   -1.419269
H      -3.855087   -4.584209   -1.522744
O       1.337905   -0.735157   -1.106030
C       6.614359   -1.196256    0.990788
H       7.244783   -1.683023    0.223667
H       6.558890   -1.927892    1.818459
C       7.325671    0.059975    1.490082
H       7.399015    0.793613    0.668330
H       6.717544    0.541547    2.275460
C      -6.493053   -1.221775    1.077238
H      -6.368329   -1.896058    1.944104
H      -7.149345   -1.772238    0.378879
C      -7.206277    0.049322    1.533136
H      -6.571084    0.591744    2.254636
H      -7.339696    0.727109    0.672050
C       8.720554   -0.235409    2.037010
H       9.366203   -0.687004    1.264713
H       9.217163    0.681941    2.392580
H       8.676948   -0.941227    2.883851
C      -8.563789   -0.242079    2.168762
H      -8.459764   -0.893355    3.053080
H      -9.063589    0.684799    2.493360
H      -9.236040   -0.753907    1.459402
O      -0.223464   -1.178344    1.432707
O      -0.720869    0.087961    1.819537
H      -1.116306   -1.645528   -1.631378
98
MnnPr_DIPEAHO2_S_fivehalves_C_1_optfreq   E(UB3LYP) =  -3243.300240
H      -1.222000   -0.172000    1.989000
N      -2.107000   -0.189000    2.551000
C      -2.796000    1.107000    2.215000
H      -3.171000    0.978000    1.195000
H      -3.663000    1.218000    2.875000
C      -1.888000    2.324000    2.266000
H      -1.002000    2.195000    1.630000
H      -1.559000    2.569000    3.285000
H      -2.456000    3.185000    1.882000
C      -1.674000   -0.380000    4.008000
H      -1.771000   -1.458000    4.184000
C      -2.568000    0.339000    5.008000
C      -0.200000   -0.016000    4.157000
H       0.426000   -0.603000    3.469000
H      -0.016000    1.051000    3.967000
H       0.120000   -0.241000    5.185000
H      -2.457000    1.432000    4.961000
H      -2.270000    0.018000    6.018000
H      -3.629000    0.085000    4.879000
C      -2.868000   -1.379000    1.969000
H      -3.089000   -1.051000    0.947000
C      -4.180000   -1.649000    2.687000
C      -1.967000   -2.605000    1.881000
H      -1.012000   -2.372000    1.391000
H      -1.763000   -3.051000    2.866000
H      -2.479000   -3.365000    1.272000
H      -4.021000   -2.011000    3.714000
H      -4.718000   -2.434000    2.135000
H      -4.826000   -0.760000    2.719000
O       0.023000   -0.174000    0.814000
O       2.162000    0.777000   -1.879000
Mn      0.646000   -0.163000   -1.274000
N      -0.769000   -1.638000   -1.490000
N       1.834000   -1.775000   -1.008000
C      -1.861000    1.086000   -1.576000
C      -2.481000    2.355000   -1.326000
C      -3.838000    2.436000   -1.045000
H      -4.296000    3.405000   -0.841000
C      -4.643000    1.275000   -0.977000
C      -4.047000    0.046000   -1.212000
H      -4.644000   -0.857000   -1.118000
C      -2.663000   -0.078000   -1.505000
C      -2.092000   -1.425000   -1.681000
C      -2.914000   -2.529000   -1.995000
H      -3.969000   -2.374000   -2.212000
C      -2.379000   -3.807000   -2.046000
H      -3.017000   -4.658000   -2.290000
C      -1.022000   -4.002000   -1.782000
H      -0.592000   -5.002000   -1.795000
C      -0.234000   -2.886000   -1.516000
C       1.212000   -2.966000   -1.215000
C       1.911000   -4.164000   -1.118000
H       1.411000   -5.119000   -1.270000
C       3.276000   -4.115000   -0.820000
H       3.853000   -5.040000   -0.752000
C       3.899000   -2.892000   -0.628000
H       4.969000   -2.848000   -0.434000
C       3.156000   -1.695000   -0.722000
C       3.799000   -0.385000   -0.540000
C       4.997000   -0.295000    0.215000
H       5.365000   -1.187000    0.717000
C       5.678000    0.904000    0.362000
C       5.160000    2.055000   -0.279000
H       5.693000    3.000000   -0.164000
C       3.988000    2.004000   -1.022000
C       3.268000    0.773000   -1.165000
O      -1.641000    3.413000   -1.375000
C      -2.163000    4.703000   -1.116000
H      -2.937000    4.985000   -1.850000
H      -1.320000    5.402000   -1.197000
H      -2.591000    4.774000   -0.101000
O       3.429000    3.064000   -1.651000
C       4.066000    4.322000   -1.552000
H       4.130000    4.668000   -0.505000
H       3.451000    5.030000   -2.125000
H       5.084000    4.301000   -1.981000
O      -0.577000    1.088000   -1.877000
C      -6.104000    1.425000   -0.606000
H      -6.616000    1.990000   -1.407000
H      -6.168000    2.072000    0.287000
C      -6.872000    0.132000   -0.338000
H      -6.857000   -0.504000   -1.240000
H      -6.357000   -0.444000    0.451000
C       6.943000    1.043000    1.184000
H       6.777000    1.821000    1.952000
H       7.738000    1.451000    0.534000
C       7.460000   -0.223000    1.865000
H       6.679000   -0.628000    2.533000
H       7.645000   -1.001000    1.104000
C      -8.319000    0.389000    0.077000
H      -8.868000    0.939000   -0.706000
H      -8.858000   -0.554000    0.263000
H      -8.369000    0.990000    1.000000
C       8.737000    0.024000    2.665000
H       8.574000    0.774000    3.457000
H       9.094000   -0.899000    3.148000
H       9.548000    0.398000    2.018000
O       0.919000    0.792000    0.817000
98
MnnPr_DIPEAHO2_S_2_C_0_optfreq   E(UB3LYP) =  -3243.440287
H      -0.446000    0.791000    1.760000
O       0.304000    0.127000    1.608000
O       2.057000   -0.401000   -1.975000
Mn      0.538000   -0.741000   -0.684000
N      -0.795000   -2.291000   -0.347000
N       1.811000   -2.091000    0.136000
C      -2.041000    0.067000   -1.601000
C      -2.763000    1.252000   -1.969000
C      -4.142000    1.314000   -1.842000
H      -4.676000    2.228000   -2.102000
C      -4.877000    0.215000   -1.340000
C      -4.189000   -0.936000   -0.994000
H      -4.741000   -1.769000   -0.566000
C      -2.776000   -1.042000   -1.113000
C      -2.116000   -2.279000   -0.659000
C      -2.861000   -3.468000   -0.490000
H      -3.901000   -3.506000   -0.804000
C      -2.270000   -4.593000    0.062000
H      -2.850000   -5.508000    0.194000
C      -0.930000   -4.550000    0.451000
H      -0.456000   -5.416000    0.909000
C      -0.211000   -3.381000    0.215000
C       1.223000   -3.241000    0.550000
C       1.945000   -4.215000    1.233000
H       1.468000   -5.130000    1.579000
C       3.306000   -3.990000    1.463000
H       3.901000   -4.735000    1.996000
C       3.905000   -2.838000    0.982000
H       4.977000   -2.690000    1.102000
C       3.140000   -1.868000    0.289000
C       3.775000   -0.690000   -0.307000
C       5.021000   -0.234000    0.205000
H       5.406000   -0.690000    1.116000
C       5.732000    0.791000   -0.395000
C       5.195000    1.375000   -1.572000
H       5.753000    2.180000   -2.053000
C       3.982000    0.962000   -2.098000
C       3.206000   -0.078000   -1.465000
O      -1.984000    2.275000   -2.395000
C      -2.595000    3.521000   -2.665000
H      -3.319000    3.451000   -3.495000
H      -1.788000    4.209000   -2.950000
H      -3.112000    3.921000   -1.774000
O       3.409000    1.486000   -3.212000
C       4.087000    2.520000   -3.893000
H       4.227000    3.411000   -3.255000
H       3.460000    2.794000   -4.753000
H       5.076000    2.193000   -4.261000
O      -0.737000    0.094000   -1.745000
C      -6.374000    0.367000   -1.169000
H      -6.821000    0.577000   -2.158000
H      -6.561000    1.279000   -0.572000
C      -7.113000   -0.805000   -0.527000
H      -6.953000   -1.717000   -1.128000
H      -6.680000   -1.013000    0.466000
C       7.044000    1.324000    0.144000
H       6.927000    2.404000    0.356000
H       7.801000    1.274000   -0.661000
C       7.602000    0.636000    1.388000
H       6.867000    0.705000    2.210000
H       7.732000   -0.442000    1.186000
C      -8.611000   -0.543000   -0.386000
H      -9.080000   -0.362000   -1.368000
H      -9.127000   -1.398000    0.079000
H      -8.804000    0.345000    0.239000
C       8.931000    1.234000    1.844000
H       8.825000    2.306000    2.084000
H       9.315000    0.727000    2.743000
H       9.699000    1.148000    1.057000
O       1.024000    0.683000    0.480000
N      -1.801000    1.824000    2.118000
C      -1.697000    2.880000    1.097000
H      -1.837000    2.380000    0.130000
H      -2.519000    3.617000    1.187000
C      -0.360000    3.610000    1.041000
H       0.463000    2.891000    0.914000
H      -0.168000    4.229000    1.929000
H      -0.363000    4.283000    0.167000
C      -1.722000    2.267000    3.540000
H      -2.302000    1.526000    4.109000
C      -2.353000    3.635000    3.834000
C      -0.290000    2.193000    4.081000
H       0.146000    1.199000    3.906000
H       0.369000    2.934000    3.605000
H      -0.286000    2.390000    5.166000
H      -1.775000    4.462000    3.395000
H      -2.379000    3.796000    4.923000
H      -3.384000    3.704000    3.462000
C      -2.941000    0.910000    1.832000
H      -2.878000    0.731000    0.752000
C      -4.333000    1.490000    2.109000
C      -2.770000   -0.452000    2.508000
H      -1.798000   -0.898000    2.256000
H      -2.851000   -0.389000    3.605000
H      -3.559000   -1.136000    2.160000
H      -4.509000    1.641000    3.186000
H      -5.102000    0.792000    1.743000
H      -4.486000    2.451000    1.593000
70
MnnPr_O2H_S_fivehalves_C_1_optfreq   E(UB3LYP) =  -2872.412863
Mn     -0.065000    0.341000   -0.758000
O      -1.454000   -0.723000   -1.347000
N       1.292000    1.805000   -0.409000
N      -1.353000    1.837000   -0.400000
C       2.514000   -0.877000   -0.596000
C       3.148000   -2.156000   -0.405000
C       4.437000   -2.234000    0.108000
H       4.913000   -3.205000    0.249000
C       5.147000   -1.070000    0.464000
C       4.533000    0.172000    0.293000
H       5.066000    1.067000    0.604000
C       3.228000    0.298000   -0.224000
C       2.637000    1.642000   -0.366000
C       3.458000    2.787000   -0.432000
H       4.540000    2.679000   -0.452000
C       2.891000    4.051000   -0.504000
H       3.530000    4.934000   -0.564000
C       1.502000    4.191000   -0.499000
H       1.043000    5.178000   -0.537000
C       0.722000    3.041000   -0.456000
C      -0.756000    3.060000   -0.424000
C      -1.512000    4.225000   -0.379000
H      -1.035000    5.204000   -0.387000
C      -2.904000    4.111000   -0.318000
H      -3.525000    5.009000   -0.304000
C      -3.495000    2.858000   -0.277000
H      -4.579000    2.767000   -0.247000
C      -2.697000    1.694000   -0.305000
C      -3.299000    0.355000   -0.223000
C      -4.575000    0.204000    0.376000
H      -5.057000    1.077000    0.809000
C      -5.197000   -1.034000    0.465000
C      -4.532000   -2.161000   -0.069000
H      -5.016000   -3.136000    0.002000
C      -3.278000   -2.051000   -0.660000
C      -2.634000   -0.777000   -0.751000
O       2.396000   -3.210000   -0.757000
C       2.924000   -4.518000   -0.593000
H       3.833000   -4.664000   -1.200000
H       2.144000   -5.210000   -0.936000
H       3.157000   -4.727000    0.464000
O      -2.579000   -3.083000   -1.182000
C      -3.142000   -4.380000   -1.127000
H      -3.314000   -4.706000   -0.086000
H      -2.415000   -5.055000   -1.598000
H      -4.096000   -4.436000   -1.679000
O       1.319000   -0.878000   -1.117000
C       6.541000   -1.220000    1.032000
H       7.137000   -1.817000    0.318000
H       6.477000   -1.848000    1.940000
C       7.295000    0.066000    1.362000
H       7.364000    0.696000    0.458000
H       6.722000    0.652000    2.101000
C      -6.548000   -1.234000    1.120000
H      -6.434000   -1.970000    1.936000
H      -7.218000   -1.722000    0.388000
C      -7.234000    0.016000    1.668000
H      -6.582000    0.496000    2.418000
H      -7.361000    0.753000    0.856000
C       8.696000   -0.206000    1.905000
H       9.306000   -0.763000    1.174000
H       9.226000    0.731000    2.138000
H       8.657000   -0.808000    2.829000
C      -8.592000   -0.292000    2.295000
H      -8.493000   -1.003000    3.133000
H      -9.070000    0.620000    2.686000
H      -9.280000   -0.742000    1.560000
O      -0.040000   -0.627000    1.171000
O       1.058000   -0.284000    1.872000
H       1.150000   -0.991000    2.548000
70
MnnPr_O2H_S_2_C_0_optfreq   E(UB3LYP) =  -2872.586568
Mn      0.003000    0.289000   -0.512000
O      -1.368000   -0.814000   -1.152000
N       1.286000    1.871000   -0.431000
N      -1.348000    1.835000   -0.410000
C       2.562000   -0.742000   -0.774000
C       3.230000   -2.010000   -0.704000
C       4.475000   -2.120000   -0.100000
H       4.968000   -3.092000   -0.040000
C       5.124000   -0.997000    0.466000
C       4.494000    0.236000    0.387000
H       4.964000    1.111000    0.832000
C       3.222000    0.387000   -0.225000
C       2.628000    1.729000   -0.337000
C       3.432000    2.889000   -0.356000
H       4.516000    2.795000   -0.326000
C       2.842000    4.143000   -0.441000
H       3.465000    5.040000   -0.457000
C       1.451000    4.256000   -0.506000
H       0.974000    5.234000   -0.549000
C       0.693000    3.088000   -0.503000
C      -0.786000    3.066000   -0.518000
C      -1.571000    4.213000   -0.590000
H      -1.117000    5.199000   -0.674000
C      -2.960000    4.067000   -0.555000
H      -3.604000    4.946000   -0.630000
C      -3.519000    2.805000   -0.426000
H      -4.601000    2.687000   -0.418000
C      -2.688000    1.665000   -0.336000
C      -3.263000    0.320000   -0.171000
C      -4.561000    0.186000    0.390000
H      -5.061000    1.077000    0.763000
C      -5.184000   -1.046000    0.511000
C      -4.501000   -2.193000    0.043000
H      -4.988000   -3.165000    0.132000
C      -3.227000   -2.103000   -0.502000
C      -2.565000   -0.834000   -0.613000
O       2.552000   -3.038000   -1.266000
C       3.138000   -4.324000   -1.244000
H       4.101000   -4.346000   -1.784000
H       2.431000   -4.998000   -1.747000
H       3.302000   -4.683000   -0.212000
O      -2.515000   -3.155000   -0.970000
C      -3.098000   -4.441000   -0.921000
H      -3.315000   -4.754000    0.116000
H      -2.365000   -5.134000   -1.356000
H      -4.032000   -4.491000   -1.508000
O       1.384000   -0.689000   -1.354000
C       6.468000   -1.202000    1.135000
H       7.156000   -1.660000    0.401000
H       6.352000   -1.964000    1.929000
C       7.133000    0.036000    1.731000
H       7.268000    0.798000    0.944000
H       6.464000    0.489000    2.484000
C      -6.557000   -1.227000    1.126000
H      -6.474000   -1.942000    1.966000
H      -7.206000   -1.733000    0.387000
C      -7.260000    0.036000    1.619000
H      -6.632000    0.536000    2.376000
H      -7.362000    0.752000    0.785000
C       8.483000   -0.279000    2.373000
H       9.187000   -0.701000    1.636000
H       8.948000    0.625000    2.800000
H       8.376000   -1.016000    3.187000
C      -8.637000   -0.257000    2.212000
H      -8.564000   -0.947000    3.069000
H      -9.128000    0.664000    2.565000
H      -9.301000   -0.726000    1.467000
O       0.139000   -0.119000    1.415000
O       0.573000   -1.495000    1.567000
H       1.539000   -1.392000    1.595000
71
MnnPr_O2H2_S_2_C_1_optfreq    E(UB3LYP) =  -2873.055407
Mn     -0.007332    0.399499   -0.843843
O      -1.374424   -0.754170   -1.281507
N       1.296470    1.891259   -0.461761
N      -1.336288    1.860914   -0.421288
C       2.548688   -0.735530   -0.799548
C       3.163363   -2.021889   -0.680288
C       4.394942   -2.152160   -0.048638
H       4.855940   -3.135858    0.047376
C       5.067441   -1.032984    0.493146
C       4.476169    0.216775    0.373507
H       4.963152    1.085853    0.810657
C       3.220039    0.387946   -0.262159
C       2.637417    1.736564   -0.355492
C       3.445440    2.892495   -0.311371
H       4.528516    2.792194   -0.273482
C       2.862736    4.150565   -0.341932
H       3.489990    5.043666   -0.314735
C       1.470933    4.276926   -0.399696
H       1.000404    5.258641   -0.388071
C       0.707646    3.117145   -0.461989
C      -0.771478    3.100365   -0.466211
C      -1.556799    4.245701   -0.463129
H      -1.104418    5.235178   -0.502014
C      -2.946666    4.095927   -0.411458
H      -3.590940    4.977042   -0.430472
C      -3.505404    2.829900   -0.333829
H      -4.586753    2.712499   -0.305203
C      -2.677054    1.686619   -0.326341
C      -3.244006    0.334281   -0.199316
C      -4.519044    0.174073    0.402921
H      -5.022248    1.052097    0.801428
C      -5.113720   -1.071805    0.534958
C      -4.423038   -2.203369    0.043889
H      -4.886866   -3.185062    0.146567
C      -3.171000   -2.086582   -0.547237
C      -2.552198   -0.802537   -0.681535
O       2.461392   -3.041696   -1.218284
C       2.993450   -4.350714   -1.133715
H       3.963990   -4.431771   -1.653912
H       2.267816   -5.013842   -1.623537
H       3.122851   -4.671143   -0.085083
O      -2.450826   -3.119469   -1.036104
C      -2.991665   -4.424638   -0.948714
H      -3.159585   -4.727518    0.099667
H      -2.252432   -5.098822   -1.401781
H      -3.943601   -4.510097   -1.501554
O       1.382966   -0.665194   -1.423057
C       6.394972   -1.257525    1.187523
H       7.080557   -1.746740    0.471503
H       6.245712   -2.000912    1.991938
C       7.081217   -0.023967    1.769915
H       7.249538    0.717582    0.969712
H       6.411163    0.461043    2.500971
C      -6.464734   -1.278281    1.188412
H      -6.342562   -1.990006    2.025426
H      -7.120991   -1.797877    0.466362
C      -7.177283   -0.027190    1.697429
H      -6.539896    0.485300    2.438875
H      -7.312351    0.685344    0.865147
C       8.410581   -0.360395    2.441828
H       9.116097   -0.816180    1.726644
H       8.891072    0.539999    2.857363
H       8.270664   -1.076831    3.269003
C      -8.533629   -0.343515    2.323553
H      -8.428349   -1.030952    3.179925
H      -9.032126    0.569463    2.687201
H      -9.207726   -0.825096    1.595085
O       0.115344   -0.197684    1.346381
O       0.538825   -1.557112    1.538196
H       1.473075   -1.418279    1.791698
H      -0.687761   -0.142196    1.902834
136
MnnPr2_O2_S_0_C_0_optfreq   E(RB3LYP) =  -5593.716412
Mn     -0.051208   -1.394924   -1.602926
Mn      0.100073    1.394717    1.617949
O      -1.402800   -2.693346   -1.434107
N       1.367380   -0.197168   -2.290983
N      -1.221366   -0.163240   -2.582991
C       2.412292   -2.612978   -0.989391
C       3.011994   -3.689062   -0.248058
C       4.299488   -3.580848    0.264862
H       4.727444   -4.392655    0.853646
C       5.060964   -2.410760    0.062078
C       4.502826   -1.379883   -0.676420
H       5.087245   -0.474428   -0.809479
C       3.189968   -1.440702   -1.206670
C       2.689504   -0.308555   -2.006279
C       3.573632    0.681308   -2.491079
H       4.639132    0.603813   -2.294015
C       3.095048    1.757344   -3.222632
H       3.782727    2.527694   -3.576458
C       1.731895    1.843862   -3.509055
H       1.333061    2.680719   -4.080024
C       0.894336    0.837512   -3.034734
C      -0.560737    0.819607   -3.253963
C      -1.233145    1.732310   -4.060910
H      -0.691095    2.509390   -4.597639
C      -2.620462    1.616561   -4.176380
H      -3.176556    2.296691   -4.824766
C      -3.288631    0.637504   -3.457673
H      -4.368716    0.545347   -3.547973
C      -2.578189   -0.248660   -2.616023
C      -3.293019   -1.216036   -1.768433
C      -4.669009   -0.995808   -1.485130
H      -5.153935   -0.092770   -1.854395
C      -5.414451   -1.863995   -0.705569
C      -4.779549   -3.010159   -0.172609
H      -5.356472   -3.681919    0.463898
C      -3.439023   -3.261418   -0.422203
C      -2.653659   -2.374966   -1.242225
O       2.213532   -4.771597   -0.077722
C       2.691881   -5.845671    0.703498
H       3.596991   -6.304541    0.266526
H       1.890111   -6.596618    0.729293
H       2.920421   -5.530219    1.737593
O      -2.751619   -4.312436    0.088872
C      -3.442558   -5.236485    0.902425
H      -3.874999   -4.756946    1.797855
H      -2.705341   -5.985939    1.221913
H      -4.253561   -5.743092    0.348853
O       1.178279   -2.789081   -1.394287
C       6.447473   -2.275379    0.646883
H       6.598192   -3.051359    1.415871
H       6.529926   -1.304352    1.165950
C       7.576940   -2.368028   -0.389170
H       7.506780   -3.336247   -0.915391
H       7.422080   -1.590099   -1.156691
C      -6.879139   -1.622019   -0.434084
H      -7.115872   -0.565794   -0.629668
H      -7.092911   -1.800330    0.634860
C      -7.814116   -2.504855   -1.275193
H      -7.605382   -2.325190   -2.344633
H      -7.573921   -3.566820   -1.090925
C       8.961849   -2.209602    0.232313
H       9.163900   -3.007736    0.966763
H       9.756037   -2.248157   -0.530856
H       9.051566   -1.246010    0.761114
C      -9.290569   -2.249977   -0.983639
H      -9.562290   -1.201191   -1.191235
H      -9.942070   -2.892163   -1.598502
H      -9.528016   -2.448335    0.075450
O      -1.237504    2.593804    2.083146
N       1.562455    0.234496    2.187697
N      -1.022167   -0.071208    2.383628
C       2.463541    2.752609    0.888215
C       3.003833    3.829162    0.091801
C       4.315751    3.809597   -0.347319
H       4.698461    4.616039   -0.974106
C       5.178426    2.734912   -0.016272
C       4.681182    1.709595    0.764750
H       5.335073    0.875982    0.996307
C       3.331258    1.673625    1.224802
C       2.886263    0.513266    2.011014
C       3.834211   -0.382617    2.562122
H       4.894676   -0.156737    2.495533
C       3.432700   -1.552618    3.181354
H       4.176868   -2.239667    3.588333
C       2.071299   -1.854853    3.267909
H       1.731294   -2.781842    3.726150
C       1.159904   -0.932222    2.770460
C      -0.296696   -1.134337    2.805172
C      -0.901016   -2.333425    3.178819
H      -0.304072   -3.189751    3.488898
C      -2.291885   -2.416069    3.115994
H      -2.800728   -3.342902    3.386955
C      -3.027823   -1.309625    2.714859
H      -4.113400   -1.365608    2.695000
C      -2.373601   -0.115911    2.341095
C      -3.135047    1.082048    1.943389
C      -4.521904    0.975416    1.659816
H      -4.983676   -0.009335    1.605381
C      -5.315698    2.086487    1.419035
C      -4.720393    3.366708    1.474784
H      -5.341113    4.245547    1.297407
C      -3.363129    3.511785    1.730108
C      -2.524710    2.364132    1.937177
O       2.115645    4.812576   -0.192292
C       2.534731    5.877934   -1.018370
H       3.369856    6.445025   -0.569223
H       1.670522    6.547049   -1.131059
H       2.846286    5.523419   -2.017528
O      -2.719101    4.703118    1.783945
C      -3.462706    5.882564    1.558503
H      -3.916074    5.896025    0.551175
H      -2.755762    6.719555    1.641869
H      -4.263581    6.015064    2.307883
O       1.215739    2.855778    1.241521
C       6.585416    2.741250   -0.578674
H       7.087970    3.676526   -0.269556
H       6.515339    2.807742   -1.680702
C       7.473452    1.552962   -0.215098
H       7.578661    1.489904    0.881914
H       6.981896    0.617180   -0.526502
C      -6.777193    1.955345    1.061957
H      -7.376635    2.629140    1.700392
H      -7.115813    0.930212    1.281668
C      -7.081570    2.279580   -0.408653
H      -6.747362    3.307892   -0.630214
H      -6.475770    1.618165   -1.051297
C       8.854796    1.633323   -0.860108
H       9.393082    2.543786   -0.546254
H       9.476728    0.765924   -0.588071
H       8.779528    1.657827   -1.960546
C      -8.560102    2.131257   -0.755854
H      -9.183638    2.805311   -0.144268
H      -8.752514    2.366706   -1.815353
H      -8.911540    1.101804   -0.573741
O      -0.089092    0.787580    0.008766
O      -0.191516   -0.644394   -0.075886
137
MnnPr2_O2H_S_0_C_1_optfreq       E(RB3LYP) =  -5594.198596
Mn     -0.240000   -1.656000    1.231000
O       0.904000   -3.057000    1.431000
N      -1.484000   -0.313000    1.986000
N       1.088000   -0.494000    2.136000
C      -2.763000   -2.726000    1.069000
C      -3.412000   -3.853000    0.478000
C      -4.679000   -3.704000   -0.089000
H      -5.167000   -4.557000   -0.560000
C      -5.332000   -2.456000   -0.096000
C      -4.710000   -1.368000    0.507000
H      -5.207000   -0.402000    0.486000
C      -3.434000   -1.481000    1.095000
C      -2.822000   -0.333000    1.762000
C      -3.599000    0.762000    2.192000
H      -4.676000    0.743000    2.049000
C      -2.998000    1.842000    2.818000
H      -3.600000    2.691000    3.144000
C      -1.618000    1.833000    3.039000
H      -1.124000    2.676000    3.518000
C      -0.888000    0.730000    2.617000
C       0.563000    0.600000    2.748000
C       1.369000    1.531000    3.389000
H       0.930000    2.397000    3.883000
C       2.751000    1.332000    3.380000
H       3.413000    2.039000    3.884000
C       3.279000    0.234000    2.721000
H       4.353000    0.065000    2.716000
C       2.428000   -0.688000    2.076000
C       2.978000   -1.821000    1.331000
C       4.310000   -1.784000    0.870000
H       4.910000   -0.896000    1.048000
C       4.852000   -2.828000    0.130000
C       4.053000   -3.958000   -0.130000
H       4.474000   -4.776000   -0.716000
C       2.734000   -4.033000    0.318000
C       2.176000   -2.949000    1.060000
O      -2.711000   -5.002000    0.501000
C      -3.277000   -6.159000   -0.090000
H      -4.221000   -6.447000    0.404000
H      -2.542000   -6.964000    0.040000
H      -3.465000   -6.013000   -1.168000
O       1.901000   -5.068000    0.088000
C       2.368000   -6.157000   -0.689000
H       2.656000   -5.835000   -1.705000
H       1.534000   -6.867000   -0.759000
H       3.229000   -6.657000   -0.213000
O      -1.532000   -2.913000    1.530000
C      -6.690000   -2.289000   -0.736000
H      -6.926000   -3.181000   -1.338000
H      -6.655000   -1.436000   -1.436000
C      -7.819000   -2.042000    0.276000
H      -7.873000   -2.898000    0.972000
H      -7.564000   -1.162000    0.890000
C       6.255000   -2.724000   -0.422000
H       6.283000   -1.906000   -1.165000
H       6.500000   -3.646000   -0.973000
C       7.336000   -2.459000    0.635000
H       7.079000   -1.548000    1.201000
H       7.334000   -3.286000    1.367000
C      -9.172000   -1.825000   -0.394000
H      -9.471000   -2.705000   -0.988000
H      -9.965000   -1.638000    0.349000
H      -9.142000   -0.960000   -1.078000
C       8.727000   -2.300000    0.029000
H       8.759000   -1.451000   -0.675000
H       9.487000   -2.120000    0.806000
H       9.027000   -3.203000   -0.529000
O      -0.261000   -1.381000   -0.253000
Mn      0.262000    1.826000   -1.604000
O       1.698000    2.966000   -1.887000
N      -1.197000    0.670000   -2.204000
N       1.369000    0.284000   -2.202000
C      -2.098000    3.168000   -0.868000
C      -2.636000    4.186000    0.004000
C      -3.944000    4.134000    0.453000
H      -4.325000    4.904000    1.126000
C      -4.804000    3.072000    0.078000
C      -4.304000    2.088000   -0.752000
H      -4.945000    1.250000   -1.008000
C      -2.962000    2.092000   -1.233000
C      -2.520000    0.970000   -2.069000
C      -3.465000    0.127000   -2.703000
H      -4.522000    0.378000   -2.670000
C      -3.059000   -1.012000   -3.377000
H      -3.798000   -1.656000   -3.858000
C      -1.700000   -1.338000   -3.429000
H      -1.360000   -2.244000   -3.929000
C      -0.793000   -0.470000   -2.838000
C       0.657000   -0.713000   -2.786000
C       1.264000   -1.886000   -3.229000
H       0.676000   -2.688000   -3.672000
C       2.645000   -2.014000   -3.073000
H       3.155000   -2.922000   -3.400000
C       3.371000   -0.971000   -2.512000
H       4.452000   -1.054000   -2.427000
C       2.714000    0.198000   -2.075000
C       3.463000    1.333000   -1.511000
C       4.787000    1.128000   -1.051000
H       5.200000    0.121000   -1.044000
C       5.578000    2.166000   -0.581000
C       5.043000    3.472000   -0.579000
H       5.658000    4.292000   -0.207000
C       3.752000    3.717000   -1.036000
C       2.919000    2.646000   -1.505000
O      -1.749000    5.154000    0.339000
C      -2.164000    6.168000    1.230000
H      -3.002000    6.760000    0.820000
H      -1.300000    6.830000    1.378000
H      -2.470000    5.754000    2.208000
O       3.173000    4.942000   -1.065000
C       3.914000    6.051000   -0.599000
H       4.193000    5.941000    0.465000
H       3.264000    6.930000   -0.707000
H       4.833000    6.210000   -1.190000
O      -0.864000    3.312000   -1.255000
C      -6.199000    3.027000    0.666000
H      -6.666000    4.022000    0.544000
H      -6.110000    2.888000    1.761000
C      -7.142000    1.961000    0.111000
H      -7.241000    2.088000   -0.981000
H      -6.703000    0.962000    0.262000
C       6.956000    1.898000   -0.024000
H       7.606000    2.771000   -0.205000
H       7.410000    1.049000   -0.563000
C       6.955000    1.579000    1.479000
H       6.497000    2.421000    2.027000
H       6.301000    0.709000    1.654000
C      -8.522000    1.997000    0.764000
H      -9.014000    2.973000    0.613000
H      -9.183000    1.220000    0.349000
H      -8.452000    1.828000    1.852000
C       8.349000    1.293000    2.028000
H       9.017000    2.161000    1.898000
H       8.318000    1.052000    3.103000
H       8.814000    0.439000    1.507000
O       0.424000    1.424000    0.107000
H       0.341000    2.269000    0.585000
68
MnnPr_O_S_threehalves_C_0_optfreq   E(UB3LYP) =  -2796.867639     
Mn      0.012000    0.241000   -0.426000
O      -1.348000   -0.878000   -1.027000
N       1.317000    1.792000   -0.384000
N      -1.321000    1.771000   -0.366000
C       2.580000   -0.836000   -0.610000
C       3.256000   -2.098000   -0.536000
C       4.532000   -2.184000    0.007000
H       5.032000   -3.152000    0.075000
C       5.200000   -1.040000    0.503000
C       4.561000    0.188000    0.412000
H       5.050000    1.076000    0.806000
C       3.261000    0.316000   -0.144000
C       2.660000    1.652000   -0.285000
C       3.465000    2.811000   -0.333000
H       4.549000    2.718000   -0.302000
C       2.880000    4.063000   -0.447000
H       3.504000    4.958000   -0.486000
C       1.489000    4.177000   -0.510000
H       1.014000    5.154000   -0.577000
C       0.729000    3.010000   -0.479000
C      -0.750000    2.997000   -0.493000
C      -1.525000    4.149000   -0.586000
H      -1.063000    5.129000   -0.691000
C      -2.915000    4.017000   -0.545000
H      -3.552000    4.900000   -0.635000
C      -3.484000    2.762000   -0.392000
H      -4.566000    2.655000   -0.379000
C      -2.663000    1.616000   -0.287000
C      -3.252000    0.280000   -0.105000
C      -4.564000    0.164000    0.427000
H      -5.067000    1.064000    0.774000
C      -5.200000   -1.060000    0.551000
C      -4.514000   -2.221000    0.120000
H      -5.011000   -3.187000    0.213000
C      -3.227000   -2.148000   -0.395000
C      -2.556000   -0.886000   -0.512000
O       2.554000   -3.149000   -1.021000
C       3.147000   -4.431000   -0.986000
H       4.080000   -4.468000   -1.575000
H       2.418000   -5.125000   -1.427000
H       3.367000   -4.754000    0.047000
O      -2.509000   -3.214000   -0.822000
C      -3.100000   -4.496000   -0.758000
H      -3.345000   -4.784000    0.280000
H      -2.360000   -5.202000   -1.158000
H      -4.019000   -4.555000   -1.368000
O       1.374000   -0.809000   -1.133000
C       6.574000   -1.218000    1.116000
H       7.233000   -1.689000    0.364000
H       6.498000   -1.960000    1.932000
C       7.254000    0.040000    1.653000
H       7.353000    0.782000    0.841000
H       6.611000    0.509000    2.419000
C      -6.591000   -1.218000    1.131000
H      -6.532000   -1.883000    2.013000
H      -7.211000   -1.770000    0.400000
C      -7.318000    0.066000    1.526000
H      -6.725000    0.609000    2.283000
H      -7.384000    0.736000    0.652000
C       8.629000   -0.250000    2.250000
H       9.307000   -0.689000    1.498000
H       9.104000    0.667000    2.634000
H       8.558000   -0.965000    3.087000
C      -8.719000   -0.201000    2.072000
H      -8.684000   -0.845000    2.967000
H      -9.227000    0.736000    2.355000
H      -9.350000   -0.710000    1.324000
O       0.069000   -0.082000    1.173000
68
MnnPr_O_S_2_C_m1_optfreq   E(UB3LYP) =  -2796.965584             
Mn      0.014000    0.267000   -0.419000
O      -1.350000   -0.868000   -1.065000
N       1.315000    1.784000   -0.414000
N      -1.312000    1.768000   -0.392000
C       2.574000   -0.842000   -0.633000
C       3.247000   -2.106000   -0.537000
C       4.517000   -2.198000    0.019000
H       5.010000   -3.168000    0.100000
C       5.184000   -1.053000    0.514000
C       4.548000    0.176000    0.405000
H       5.034000    1.068000    0.797000
C       3.258000    0.309000   -0.169000
C       2.664000    1.656000   -0.323000
C       3.478000    2.795000   -0.382000
H       4.561000    2.692000   -0.373000
C       2.885000    4.076000   -0.482000
H       3.519000    4.965000   -0.524000
C       1.513000    4.200000   -0.519000
H       1.044000    5.182000   -0.570000
C       0.708000    3.030000   -0.482000
C      -0.719000    3.021000   -0.476000
C      -1.535000    4.182000   -0.524000
H      -1.073000    5.168000   -0.589000
C      -2.905000    4.046000   -0.488000
H      -3.548000    4.928000   -0.543000
C      -3.484000    2.761000   -0.374000
H      -4.567000    2.650000   -0.367000
C      -2.661000    1.629000   -0.298000
C      -3.247000    0.282000   -0.120000
C      -4.548000    0.157000    0.432000
H      -5.045000    1.056000    0.791000
C      -5.186000   -1.069000    0.556000
C      -4.505000   -2.225000    0.109000
H      -4.998000   -3.194000    0.203000
C      -3.224000   -2.144000   -0.422000
C      -2.552000   -0.880000   -0.544000
O       2.544000   -3.162000   -1.020000
C       3.128000   -4.445000   -0.956000
H       4.069000   -4.500000   -1.533000
H       2.402000   -5.144000   -1.394000
H       3.336000   -4.753000    0.085000
O      -2.509000   -3.211000   -0.863000
C      -3.095000   -4.492000   -0.783000
H      -3.325000   -4.777000    0.259000
H      -2.359000   -5.200000   -1.190000
H      -4.023000   -4.561000   -1.379000
O       1.372000   -0.813000   -1.160000
C       6.551000   -1.230000    1.147000
H       7.220000   -1.713000    0.411000
H       6.464000   -1.960000    1.973000
C       7.229000    0.032000    1.676000
H       7.341000    0.763000    0.857000
H       6.580000    0.513000    2.428000
C      -6.568000   -1.229000    1.159000
H      -6.493000   -1.875000    2.054000
H      -7.194000   -1.801000    0.449000
C      -7.302000    0.056000    1.538000
H      -6.708000    0.617000    2.280000
H      -7.381000    0.710000    0.652000
C       8.596000   -0.254000    2.294000
H       9.282000   -0.705000    1.557000
H       9.070000    0.667000    2.671000
H       8.514000   -0.957000    3.140000
C      -8.697000   -0.211000    2.101000
H      -8.649000   -0.839000    3.008000
H      -9.209000    0.726000    2.371000
H      -9.330000   -0.739000    1.368000
O       0.064000   -0.137000    1.171000
69
MnnPr_OH_S_threehalves_C_1_optfreq   E(UB3LYP) =  -2797.343245
Mn      0.013326    0.284217   -0.457006
O      -1.313221   -0.825806   -1.025485
N       1.305194    1.837421   -0.334681
N      -1.334921    1.804871   -0.365140
C       2.568145   -0.776538   -0.663200
C       3.196371   -2.061798   -0.598581
C       4.472786   -2.179699   -0.058255
H       4.955648   -3.155767   -0.005374
C       5.156564   -1.055664    0.450634
C       4.541915    0.195330    0.391105
H       5.051243    1.060625    0.809023
C       3.256024    0.359084   -0.160951
C       2.650117    1.699184   -0.245900
C       3.451046    2.858847   -0.247445
H       4.534978    2.766582   -0.217835
C       2.859823    4.111697   -0.317304
H       3.480099    5.009872   -0.321723
C       1.468780    4.223072   -0.385247
H       0.992246    5.201080   -0.422797
C       0.710257    3.056851   -0.396557
C      -0.766440    3.037919   -0.435836
C      -1.548762    4.185442   -0.504513
H      -1.091975    5.171970   -0.559977
C      -2.938556    4.042737   -0.503746
H      -3.578315    4.923957   -0.578805
C      -3.503531    2.780548   -0.403238
H      -4.585498    2.667338   -0.415502
C      -2.679030    1.639507   -0.313605
C      -3.260179    0.294351   -0.153344
C      -4.572462    0.150341    0.350370
H      -5.120466    1.037938    0.656420
C      -5.164966   -1.100161    0.502187
C      -4.429991   -2.250912    0.146382
H      -4.893780   -3.229767    0.271581
C      -3.130318   -2.152032   -0.338579
C      -2.529786   -0.865589   -0.507070
O       2.469521   -3.077554   -1.092706
C       3.029214   -4.382071   -1.096562
H       3.954646   -4.421240   -1.695849
H       2.276178   -5.039236   -1.550645
H       3.245905   -4.731142   -0.072792
O      -2.354300   -3.194335   -0.689477
C      -2.884685   -4.505829   -0.586668
H      -3.148595   -4.756029    0.455165
H      -2.095000   -5.186207   -0.931481
H      -3.776113   -4.632449   -1.224605
O       1.372562   -0.698283   -1.207537
C       6.530042   -1.264148    1.049192
H       7.173697   -1.717499    0.273148
H       6.447479   -2.036219    1.835673
C       7.227163   -0.033235    1.623519
H       7.332569    0.733723    0.836805
H       6.595186    0.416498    2.408826
C      -6.567055   -1.283134    1.042189
H      -6.515236   -1.957350    1.916392
H      -7.151994   -1.840396    0.287714
C      -7.327134   -0.016630    1.428973
H      -6.759915    0.534626    2.198913
H      -7.393743    0.655996    0.556321
C       8.601254   -0.364462    2.201253
H       9.268026   -0.786288    1.430280
H       9.091214    0.532340    2.613150
H       8.524647   -1.107094    3.013393
C      -8.730926   -0.319627    1.947893
H      -8.696407   -0.967162    2.840325
H      -9.265490    0.603206    2.224805
H      -9.334811   -0.840402    1.185599
O       0.121731   -0.260541    1.251043
H      -0.125906   -1.201123    1.318452
69
MnnPr_OH_S_2_C_0_optfreq   E(UB3LYP) =  -2797.508222
Mn      0.028973    0.209551   -0.333204
O      -1.292127   -0.969443   -0.861655
N       1.259138    1.819458   -0.256179
N      -1.383735    1.755129   -0.384558
C       2.622338   -0.714721   -0.798424
C       3.368744   -1.942813   -0.870942
C       4.619428   -2.054343   -0.280663
H       5.161944   -2.999801   -0.327992
C       5.212396   -0.968358    0.410578
C       4.519853    0.230171    0.460371
H       4.947056    1.076859    0.995326
C       3.238946    0.382427   -0.134146
C       2.604755    1.707358   -0.150722
C       3.379534    2.887999   -0.104578
H       4.464343    2.816830   -0.047642
C       2.764635    4.128464   -0.172260
H       3.364812    5.040063   -0.139752
C       1.375268    4.210352   -0.305046
H       0.878791    5.177112   -0.366206
C       0.644314    3.026790   -0.351208
C      -0.830678    2.986387   -0.481523
C      -1.618872    4.119952   -0.671462
H      -1.173557    5.110734   -0.745257
C      -3.001181    3.949119   -0.780141
H      -3.645247    4.811539   -0.963640
C      -3.555385    2.683051   -0.651848
H      -4.631098    2.548695   -0.748709
C      -2.721461    1.567683   -0.417241
C      -3.284264    0.224588   -0.175941
C      -4.623905    0.115050    0.280060
H      -5.184988    1.026944    0.472627
C      -5.220149   -1.112690    0.528052
C      -4.457479   -2.284399    0.318264
H      -4.918192   -3.252599    0.518683
C      -3.139966   -2.216938   -0.116313
C      -2.522490   -0.952090   -0.387996
O       2.743416   -2.942414   -1.540741
C       3.401894   -4.185520   -1.663931
H       4.360356   -4.091575   -2.205579
H       2.731626   -4.841009   -2.237032
H       3.597489   -4.647111   -0.679307
O      -2.344001   -3.291719   -0.325075
C      -2.872721   -4.580973   -0.085716
H      -3.184080   -4.707659    0.966380
H      -2.068149   -5.295047   -0.308297
H      -3.736153   -4.797802   -0.739484
O       1.439820   -0.665473   -1.353424
C       6.563276   -1.178949    1.064823
H       7.270662   -1.545300    0.297885
H       6.477546   -2.008741    1.791101
C       7.177815    0.030001    1.767602
H       7.280547    0.861829    1.048976
H       6.491051    0.388974    2.553769
C      -6.643993   -1.257622    1.026228
H      -6.625990   -1.805120    1.986755
H      -7.187701   -1.922624    0.330228
C      -7.442255    0.032133    1.204603
H      -6.925142    0.691078    1.923544
H      -7.469838    0.584182    0.248952
C       8.538968   -0.282182    2.385666
H       9.260782   -0.611707    1.619110
H       8.965789    0.600674    2.888589
H       8.462581   -1.088750    3.134547
C      -8.868186   -0.226638    1.686052
H      -8.873787   -0.751962    2.656168
H      -9.427982    0.714132    1.812396
H      -9.424960   -0.853318    0.968817
O       0.168870   -0.287685    1.492706
H      -0.193550   -1.176271    1.622605
70
MnnPr_OH2_S_2_C_1_optfreq   E(UB3LYP) =  -2797.994147
Mn     -0.011062    0.340358   -0.747650
O      -1.400933   -0.728444   -1.351440
N       1.316474    1.817176   -0.373123
N      -1.320785    1.837430   -0.396644
C       2.541897   -0.848194   -0.598205
C       3.164805   -2.127340   -0.440009
C       4.432617   -2.227993    0.119250
H       4.900790   -3.206084    0.236234
C       5.132837   -1.082220    0.560949
C       4.528143    0.157507    0.417664
H       5.038601    1.043575    0.787131
C       3.237367    0.301895   -0.155007
C       2.658153    1.649727   -0.281081
C       3.479097    2.799084   -0.288116
H       4.561332    2.690143   -0.268948
C       2.912956    4.062473   -0.346939
H       3.551954    4.947571   -0.356547
C       1.522419    4.203982   -0.392332
H       1.064259    5.191254   -0.410400
C       0.745068    3.053020   -0.414000
C      -0.734122    3.064310   -0.435569
C      -1.501500    4.223037   -0.450763
H      -1.034018    5.205602   -0.485225
C      -2.894182    4.096449   -0.421298
H      -3.522716    4.988552   -0.451605
C      -3.476090    2.839498   -0.352781
H      -4.559662    2.737138   -0.342237
C      -2.665482    1.685224   -0.332062
C      -3.248716    0.338785   -0.221122
C      -4.514853    0.179139    0.396572
H      -5.009274    1.057121    0.807115
C      -5.107097   -1.068651    0.531120
C      -4.421471   -2.197874    0.027794
H      -4.880212   -3.180978    0.139948
C      -3.178150   -2.078128   -0.582332
C      -2.567350   -0.792829   -0.729188
O       2.427883   -3.174606   -0.872644
C       2.968675   -4.477311   -0.755626
H       3.903496   -4.585217   -1.333114
H       2.215185   -5.165068   -1.162584
H       3.167322   -4.744006    0.297302
O      -2.456516   -3.110538   -1.071551
C      -2.985984   -4.419061   -0.963249
H      -3.140732   -4.710659    0.090391
H      -2.246117   -5.092808   -1.415923
H      -3.942833   -4.518658   -1.505003
O       1.353105   -0.822590   -1.177841
C       6.502558   -1.266265    1.181633
H       7.127715   -1.838815    0.472392
H       6.401341   -1.922276    2.065890
C       7.246391    0.004772    1.586425
H       7.350282    0.666114    0.708557
H       6.646527    0.566509    2.323321
C      -6.446752   -1.279716    1.206371
H      -6.312545   -2.009092    2.026105
H      -7.121193   -1.780193    0.487501
C      -7.140128   -0.034818    1.755508
H      -6.480411    0.462655    2.487604
H      -7.295110    0.692197    0.939426
C       8.625993   -0.288351    2.171644
H       9.264162   -0.818968    1.444860
H       9.146926    0.639277    2.458790
H       8.552733   -0.922793    3.071158
C      -8.480022   -0.356610    2.413498
H      -8.353686   -1.057159    3.256316
H      -8.965217    0.552270    2.804394
H      -9.175492   -0.825092    1.696692
O      -0.115622   -0.448026    1.318089
H      -0.182463   -1.419800    1.321623
H      -0.850029   -0.141128    1.879063
22
Phenazine_S_0_C_0_optfreq   E(RB3LYP) =  -571.258814
C       0.000000    3.578000    0.715000
C       0.000000    2.399000    1.417000
C       0.000000    1.147000    0.725000
C       0.000000    1.147000   -0.725000
C       0.000000    2.399000   -1.417000
C       0.000000    3.578000   -0.715000
C      -0.000000   -1.147000   -0.725000
C      -0.000000   -1.147000    0.725000
C      -0.000000   -2.399000    1.417000
H       0.000000   -2.377000    2.509000
C      -0.000000   -3.578000    0.715000
C      -0.000000   -3.578000   -0.715000
C      -0.000000   -2.399000   -1.417000
H       0.000000    4.532000    1.247000
H       0.000000    2.377000    2.509000
H       0.000000    2.377000   -2.509000
H       0.000000    4.532000   -1.247000
H      -0.000000   -4.532000    1.247000
H      -0.000000   -4.532000   -1.247000
H       0.000000   -2.377000   -2.509000
N      -0.000000   -0.000000   -1.416000
N      -0.000000   -0.000000    1.416000
22
Phenazine_S_half_C_m1_optfreq   E(UB3LYP) =  -571.367175
C      -0.000000    3.613000    0.704000
C      -0.000000    2.407000    1.400000
C      -0.000000    1.158000    0.725000
C       0.000000    1.158000   -0.725000
C       0.000000    2.407000   -1.400000
C       0.000000    3.613000   -0.704000
C      -0.000000   -1.158000   -0.725000
C      -0.000000   -1.158000    0.725000
C      -0.000000   -2.407000    1.400000
H      -0.000000   -2.384000    2.494000
C      -0.000000   -3.613000    0.704000
C      -0.000000   -3.613000   -0.704000
C      -0.000000   -2.407000   -1.400000
H      -0.000000    4.560000    1.252000
H       0.000000    2.384000    2.494000
H       0.000000    2.384000   -2.494000
H       0.000000    4.560000   -1.252000
H      -0.000000   -4.560000    1.252000
H      -0.000000   -4.560000   -1.252000
H       0.000000   -2.384000   -2.494000
N       0.000000   -0.000000   -1.435000
N      -0.000000   -0.000000    1.435000