4
CH2O Gsolv= -114.439569 Hsolv= -114.414737 E= -114.445345667
C    0.000000    0.000000   -0.534708
O    0.000000    0.000000    0.679928
H    0.000000    0.941324   -1.115588
H    0.000000   -0.941324   -1.115588
6
CH3OH Gsolv= -115.638666 Hsolv= -115.611561 E= -115.667052874
O   -0.748877    0.124099    0.000000
C    0.666626   -0.019927    0.000000
H    1.018708   -0.550487   -0.893194
H    1.095778    0.985301    0.000000
H    1.018708   -0.550486    0.893194
H   -1.141932   -0.757557    0.000000
5
CH3O Gsolv= -115.152333 Hsolv= -115.126204 E= -115.168042986
C   -0.578713   -0.000053   -0.000099
O    0.817777    0.000049    0.000051
H   -1.023413    0.802964   -0.627992
H   -1.022841   -0.945786   -0.380864
H   -1.023684    0.142749    1.009041
3
CO2 Gsolv= -188.511044 Hsolv= -188.486777 E= -188.502081623
C    0.000000    0.000000    0.000000
O    0.000000    0.000000    1.164738
O    0.000000    0.000000   -1.164738
6
H2COOH Gsolv= -190.372676 Hsolv= -190.343528 E= -190.391305059
C   -0.137990    0.486433    0.048484
O   -1.181694   -0.354973   -0.036674
H   -0.091575    1.250033   -0.758041
H   -0.084375    1.030084    1.019062
O    1.160009   -0.185074   -0.103653
H    1.177378   -0.878340    0.570693
3
H2O Gsolv= -76.407602 Hsolv= -76.386168 E= -76.4112378804
O    0.000000    0.000000    0.118201
H    0.000000    0.762551   -0.472805
H    0.000000   -0.762551   -0.472805
2
H2 Gsolv= -1.168262 Hsolv= -1.153471 E= -1.16690177123
H    0.000000    0.000000    0.371190
H    0.000000    0.000000   -0.371190
5
HCOOH Gsolv= -189.679352 Hsolv= -189.651094 E= -189.688752927
H   -0.101994    1.502762    0.000023
C   -0.124384    0.404399    0.000010
O    1.109183   -0.092367   -0.000010
O   -1.136457   -0.265385    0.000003
H    1.066492   -1.067138   -0.000029
4
HCOO Gsolv= -189.239657 Hsolv= -189.211920 E= -189.236617970
C   -0.000010    0.341540   -0.000105
O    1.127094   -0.219190    0.000026
O   -1.127088   -0.219192    0.000026
H    0.000014    1.457817    0.000210
7
HOCH2OH Gsolv= -190.846366 Hsolv= -190.816616 E= -190.879546664
H    1.317348   -0.695676   -0.740689
C    0.000046    0.527388    0.000040
O    1.164902   -0.255203    0.107250
H   -0.026894    1.154953    0.897326
H    0.026930    1.155133   -0.897125
O   -1.164976   -0.255121   -0.107275
H   -1.317073   -0.696141    0.740449
80
10Co Gsolv= -2176.528313 Hsolv= -2176.418770 E= -2177.14628533
Co    1.776205    0.142188    0.026709
P   -0.077915    1.508362   -0.146250
P    0.161126   -1.474443   -0.185816
N   -1.744884   -0.117657   -1.594454
N   -1.014066   -0.089165    1.952853
C   -1.065105    1.159555   -1.690590
H   -1.794290    1.968340   -1.779129
H   -0.392743    1.231496   -2.561260
C   -0.828654   -1.227262   -1.752262
H   -0.131233   -1.109567   -2.600016
H   -1.377177   -2.155759   -1.917471
C   -1.321068    1.117608    1.187277
H   -1.306221    1.973136    1.863366
H   -2.315162    1.075241    0.712081
C   -1.153408   -1.286747    1.126289
H   -2.130962   -1.334748    0.617922
H   -1.061270   -2.163971    1.767066
C    0.047409    3.386716   -0.018603
C    0.885839    3.938152   -1.168485
H    1.914920    3.564641   -1.146878
H    0.921499    5.032304   -1.076293
H    0.448867    3.702302   -2.146991
C   -1.345849    4.018080   -0.079084
H   -2.029827    3.638808    0.689143
H   -1.821004    3.894218   -1.059358
H   -1.234447    5.097666    0.091257
C    0.704319    3.733603    1.317184
H    0.099949    3.421915    2.179079
H    0.816454    4.824698    1.376950
H    1.701185    3.290172    1.415375
C   -3.051865   -0.197324   -2.318820
C   -4.036421    0.763581   -1.653849
H   -4.207602    0.474622   -0.607395
H   -4.997522    0.720825   -2.179715
H   -3.709483    1.809887   -1.672113
C   -2.885325    0.136905   -3.799792
H   -2.568965    1.176496   -3.950513
H   -3.833403   -0.002555   -4.333833
H   -2.138662   -0.521747   -4.263945
C   -3.644229   -1.598597   -2.181849
H   -3.136407   -2.343885   -2.804995
H   -4.689355   -1.571228   -2.509974
H   -3.628258   -1.940128   -1.137741
C    0.534459   -3.321330   -0.083525
C   -0.765975   -4.128239   -0.140036
H   -1.445838   -3.912325    0.691857
H   -0.504172   -5.193058   -0.073846
H   -1.313013   -3.988756   -1.080411
C    1.424839   -3.738203   -1.250472
H    0.946588   -3.549403   -2.220083
H    1.610558   -4.818476   -1.177278
H    2.393012   -3.227905   -1.234427
C    1.247191   -3.597581    1.240012
H    2.200992   -3.064233    1.311270
H    1.459226   -4.673619    1.304139
H    0.636504   -3.334690    2.113873
C   -1.737585   -0.179701    3.276600
C   -1.166546   -1.358779    4.063675
H   -1.444173   -2.334337    3.649784
H   -1.559697   -1.327729    5.085763
H   -0.071020   -1.300148    4.121828
C   -1.453299    1.086611    4.083123
H   -0.378528    1.312944    4.100972
H   -1.781963    0.930280    5.116253
H   -1.992375    1.964750    3.710775
C   -3.241309   -0.350261    3.089597
H   -3.677153    0.485368    2.527082
H   -3.732153   -0.381061    4.069747
H   -3.485466   -1.284312    2.568497
C    3.254018   -1.028830    0.224207
C    3.063264    1.533555    0.184355
H    0.610066    0.024269    2.257173
N    4.229682   -1.657902    0.409013
N    3.939853    2.308925    0.294989
O    1.605890    0.148008    2.115718
H    2.029524   -0.651391    2.460835
C    2.102170    0.220241   -1.852562
O    2.031717    1.221312   -2.551307
O    2.484817   -0.944882   -2.425176
H    2.639789   -0.772643   -3.373608
83
11Co Gsolv= -2215.728081 Hsolv= -2215.614462 E= -2216.37019825
Co    1.853143    0.042441    0.112196
P    0.120199    1.485261   -0.301406
P    0.183529   -1.481876   -0.107188
N   -1.511420   -0.131058   -1.775403
N   -1.430252    0.102522    1.716787
C   -0.750559    1.099513   -1.904062
H   -1.421472    1.939935   -2.089464
H   -0.005496    1.079252   -2.714409
C   -0.638876   -1.291356   -1.772668
H    0.143225   -1.255596   -2.551352
H   -1.215107   -2.203221   -1.941578
C   -1.307234    1.324184    0.879153
H   -1.202634    2.152161    1.581946
H   -2.224852    1.468496    0.299433
C   -1.268919   -1.203028    1.023360
H   -2.168910   -1.415090    0.437596
H   -1.177746   -1.949641    1.814062
C    0.359814    3.355887   -0.242604
C    1.316583    3.770891   -1.357084
H    2.302651    3.307382   -1.249434
H    1.449387    4.860174   -1.310858
H    0.918862    3.526535   -2.350050
C   -0.972781    4.084248   -0.436647
H   -1.700035    3.875961    0.356437
H   -1.439970    3.870664   -1.405406
H   -0.768640    5.163091   -0.409497
C    0.945556    3.727012    1.119838
H    0.285032    3.462870    1.955615
H    1.084652    4.816179    1.148603
H    1.921635    3.262017    1.291503
C   -2.722683   -0.245902   -2.654643
C   -3.580471    1.010484   -2.509899
H   -3.755127    1.253242   -1.452285
H   -4.554329    0.829740   -2.978434
H   -3.150982    1.887949   -3.006607
C   -2.329848   -0.434210   -4.117612
H   -1.707577    0.398641   -4.470395
H   -3.224954   -0.472247   -4.750600
H   -1.776430   -1.369132   -4.270873
C   -3.575508   -1.420908   -2.178875
H   -3.083769   -2.394657   -2.284957
H   -4.490184   -1.465028   -2.781151
H   -3.868938   -1.289995   -1.128327
C    0.442067   -3.333325    0.159781
C   -0.875689   -4.091989   -0.020481
H   -1.653562   -3.786828    0.688745
H   -0.673705   -5.156075    0.161580
H   -1.277176   -4.009211   -1.037301
C    1.453127   -3.849870   -0.860279
H    1.131893   -3.668055   -1.893536
H    1.548589   -4.935944   -0.728239
H    2.443179   -3.406648   -0.716306
C    0.973679   -3.560262    1.574742
H    1.918669   -3.035627    1.749256
H    1.160636   -4.635188    1.701927
H    0.259823   -3.262763    2.353659
C   -2.751782    0.127729    2.564925
C   -2.678525   -1.007592    3.577809
H   -2.780285   -1.995035    3.116030
H   -3.516935   -0.891810    4.272454
H   -1.751589   -0.976078    4.162359
C   -2.812965    1.460199    3.301672
H   -1.884744    1.673485    3.844775
H   -3.622947    1.399016    4.035674
H   -3.042204    2.299991    2.636911
C   -3.975487   -0.038488    1.680266
H   -4.047431    0.723292    0.895376
H   -4.856330    0.075264    2.322288
H   -4.038102   -1.031545    1.222253
C    3.205808   -1.176930    0.607599
C    3.202072    1.351668    0.315655
H    1.527697    0.218170    1.809025
H   -0.653564    0.176501    2.471736
N    4.109008   -1.835478    0.970248
N    4.118907    2.072456    0.460716
C    1.629897    0.187610    2.979375
H    2.402425    0.964356    3.150473
H    2.078904   -0.809736    3.155243
O    0.440000    0.404693    3.557213
C    2.390347   -0.046203   -1.724214
O    2.349631    0.885652   -2.509594
O    2.881020   -1.236107   -2.121326
H    3.133055   -1.155055   -3.061707
83
12 Gsolv= -2215.764430 Hsolv= -2215.650928 E= -2216.40765476
Co   -1.633291    0.189368   -0.513940
P   -0.013776   -1.465476   -0.368066
P    0.194258    1.506948   -0.090940
N    2.206529   -0.032210   -1.110596
N    0.521846   -0.244066    2.085606
C    1.407031   -1.163460   -1.539926
H    2.009941   -2.074115   -1.527716
H    1.004417   -1.050130   -2.558784
C    1.535328    1.225594   -1.361277
H    1.091848    1.299959   -2.370410
H    2.232420    2.058239   -1.258045
C    0.859552   -1.412685    1.276474
H    0.543549   -2.309506    1.810500
H    1.941981   -1.496803    1.083114
C    1.044646    0.985330    1.489891
H    2.123770    0.920361    1.271502
H    0.888577    1.806078    2.190786
C   -0.416188   -3.302953   -0.527563
C   -0.915794   -3.607068   -1.936826
H   -1.835338   -3.062631   -2.176269
H   -1.132320   -4.682089   -2.003969
H   -0.162834   -3.372076   -2.699576
C    0.830581   -4.147641   -0.252620
H    1.249411   -3.991041    0.748097
H    1.625187   -3.987411   -0.990777
H    0.540191   -5.205136   -0.317901
C   -1.496770   -3.653257    0.494455
H   -1.182946   -3.453171    1.528029
H   -1.710586   -4.728408    0.422094
H   -2.430135   -3.113434    0.303178
C    3.661434   -0.116198   -1.451585
C    4.277984   -1.276223   -0.670610
H    4.184161   -1.103451    0.410702
H    5.345026   -1.351242   -0.911291
H    3.830075   -2.249390   -0.904357
C    3.872047   -0.303616   -2.952784
H    3.477355   -1.264675   -3.304640
H    4.941631   -0.276893   -3.195325
H    3.379579    0.499556   -3.517621
C    4.380701    1.152927   -0.998736
H    4.174317    2.016472   -1.641837
H    5.461651    0.978363   -1.041268
H    4.122130    1.413034    0.036961
C    0.077983    3.375499    0.136422
C    1.449474    3.951729    0.497528
H    1.874026    3.524357    1.413253
H    1.325802    5.029286    0.671955
H    2.182681    3.838681   -0.310278
C   -0.403363    4.025817   -1.156995
H    0.269734    3.817575   -1.998446
H   -0.423334    5.114439   -1.010780
H   -1.413111    3.703362   -1.429871
C   -0.909950    3.668346    1.264987
H   -1.907742    3.269949    1.051633
H   -0.998421    4.757671    1.375911
H   -0.577552    3.267933    2.231740
C    0.842636   -0.398657    3.553602
C    0.250255    0.787220    4.313855
H    0.774855    1.730303    4.125633
H    0.329184    0.594081    5.389354
H   -0.813168    0.921657    4.072944
C    0.154939   -1.660960    4.072701
H   -0.899113   -1.692167    3.761625
H    0.183481   -1.657961    5.167696
H    0.644735   -2.584991    3.746555
C    2.345155   -0.481734    3.797896
H    2.797061   -1.326947    3.263136
H    2.537635   -0.625631    4.867872
H    2.858526    0.437514    3.489747
C   -2.920379    1.580574   -0.558752
C   -3.091905   -0.969614   -0.887782
H   -1.111701   -0.086917    1.948238
N   -3.813533    2.344529   -0.538206
N   -4.053669   -1.594934   -1.143991
O   -1.999782    0.167149    1.537442
C   -3.082778   -0.524390    2.142472
H   -3.024914   -1.607712    1.971490
H   -3.086751   -0.327581    3.221550
H   -4.015685   -0.145342    1.713432
C   -1.430597    0.317367   -2.410976
O   -1.262531   -0.614838   -3.184177
O   -1.532434    1.568466   -2.918717
H   -1.430031    1.501855   -3.887275
76
1Co-NH2 Gsolv= -1966.926241 Hsolv= -1966.821825 E= -1967.52159515
Co    1.261261   -0.143882   -0.828485
P   -0.072038    1.603001   -0.311520
P   -0.460398   -1.515458   -0.356434
N   -2.460362    0.306660   -0.024154
N    0.873435   -0.125016    1.423008
C   -1.888769    1.473741   -0.657847
H   -2.354738    2.377221   -0.265214
H   -2.024863    1.488319   -1.756665
C   -2.159622   -0.895815   -0.770397
H   -2.205396   -0.750200   -1.865946
H   -2.868559   -1.685373   -0.525541
C    0.179717    1.200623    1.465728
H    0.841936    1.954943    1.894367
H   -0.742318    1.179067    2.063692
C   -0.156581   -1.211442    1.432814
H   -1.049368   -0.942758    2.013259
H    0.262219   -2.122420    1.862402
C    0.342059    3.414040   -0.610819
C    0.578639    3.575183   -2.112017
H    1.467695    3.023311   -2.441720
H    0.736723    4.638240   -2.339874
H   -0.282036    3.232456   -2.702385
C   -0.812806    4.310276   -0.160632
H   -1.127914    4.088693    0.869626
H   -1.685028    4.238368   -0.820103
H   -0.470883    5.353798   -0.186539
C    1.588604    3.822712    0.171317
H    1.385280    3.899403    1.246680
H    1.895390    4.820303   -0.171816
H    2.433199    3.144695    0.019118
C   -3.864716    0.451095    0.468252
C   -3.925654    1.610349    1.462798
H   -3.190856    1.472165    2.267577
H   -4.923413    1.644600    1.914940
H   -3.756349    2.591481    1.004040
C   -4.838710    0.688191   -0.682832
H   -4.612567    1.621650   -1.213920
H   -5.867576    0.759595   -0.308511
H   -4.802950   -0.137205   -1.405952
C   -4.261347   -0.811457    1.234589
H   -4.440775   -1.676023    0.584907
H   -5.197629   -0.625291    1.772641
H   -3.492695   -1.080881    1.971623
C   -0.530599   -3.367960   -0.660685
C   -1.861014   -3.934271   -0.160033
H   -2.081008   -3.619780    0.870455
H   -1.795878   -5.030822   -0.166021
H   -2.707269   -3.658965   -0.799420
C   -0.397566   -3.576518   -2.168265
H   -1.159890   -3.019369   -2.729419
H   -0.530259   -4.642730   -2.398051
H    0.591749   -3.272453   -2.532771
C    0.596780   -4.087201    0.076481
H    1.582134   -3.655881   -0.122320
H    0.612786   -5.131918   -0.263013
H    0.429387   -4.102629    1.160694
C    1.919941   -0.280036    2.516792
C    2.568144   -1.658973    2.428702
H    1.920991   -2.471101    2.777673
H    3.453032   -1.666567    3.075091
H    2.896418   -1.879175    1.405662
C    3.027338    0.747367    2.310858
H    3.533282    0.590061    1.350834
H    3.767476    0.624908    3.109803
H    2.682365    1.785956    2.355996
C    1.276126   -0.100229    3.888565
H    0.886040    0.914249    4.032210
H    2.027315   -0.278386    4.667085
H    0.458900   -0.814216    4.049553
C    2.494949   -1.566375   -1.093553
C    2.791077    0.955393   -1.089276
N    3.332887   -2.343363   -1.375437
N    3.784283    1.521828   -1.368650
N    0.859422   -0.082328   -2.718314
H    1.337024    0.745930   -3.082665
H    1.377768   -0.850222   -3.152064
77
1'Co Gsolv= -2100.120321 Hsolv= -2100.012818 E= -2100.71198922
Co    1.181740   -0.225728   -0.695218
P   -0.104487    1.532358   -0.223573
P   -0.601624   -1.571433   -0.245164
N   -2.552952    0.340932   -0.012846
N    0.736173   -0.195867    1.575103
C   -1.868907    1.363977   -0.774641
H   -2.352140    2.334320   -0.649832
H   -1.851390    1.156140   -1.860636
C   -2.322222   -0.971055   -0.576830
H   -2.489568   -1.020108   -1.671263
H   -2.989662   -1.695950   -0.109361
C    0.027071    1.118458    1.563050
H    0.661123    1.885563    2.011834
H   -0.927610    1.101228    2.107198
C   -0.272064   -1.300128    1.539446
H   -1.165536   -1.077386    2.140536
H    0.177146   -2.216820    1.927426
C    0.290351    3.351339   -0.429845
C    0.097739    3.697498   -1.905112
H    0.745741    3.088209   -2.549420
H    0.361916    4.751915   -2.062154
H   -0.939864    3.565018   -2.234980
C   -0.668361    4.156204    0.450960
H   -0.541251    3.923957    1.516299
H   -1.722425    4.013019    0.189447
H   -0.443122    5.223065    0.317848
C    1.721731    3.669188   -0.010382
H    1.955650    3.324892    1.005154
H    1.846013    4.760271   -0.024139
H    2.456952    3.252557   -0.704162
C   -3.968302    0.650119    0.365349
C   -3.994834    1.972636    1.131524
H   -3.252007    1.970944    1.941076
H   -4.986124    2.112034    1.577159
H   -3.812687    2.845926    0.495349
C   -4.869741    0.734681   -0.863443
H   -4.527638    1.512711   -1.558148
H   -5.897496    0.980807   -0.568858
H   -4.898037   -0.220852   -1.402948
C   -4.484982   -0.429265    1.315715
H   -4.655063   -1.395246    0.826924
H   -5.451648   -0.112335    1.722999
H   -3.795108   -0.579186    2.157051
C   -0.676100   -3.416259   -0.596720
C   -2.017204   -3.992273   -0.140427
H   -2.245185   -3.729222    0.902553
H   -1.960064   -5.087555   -0.200195
H   -2.851595   -3.675276   -0.775966
C   -0.513310   -3.590407   -2.105932
H   -1.263251   -3.019690   -2.669626
H   -0.643412   -4.651454   -2.359171
H    0.482604   -3.280308   -2.446125
C    0.435390   -4.153648    0.146680
H    1.425858   -3.720436   -0.020737
H    0.457624   -5.189269   -0.218998
H    0.244829   -4.196640    1.226172
C    1.689935   -0.364322    2.757635
C    2.633908   -1.517996    2.442148
H    2.113134   -2.460116    2.234174
H    3.283921   -1.692715    3.307449
H    3.267699   -1.276020    1.580297
C    2.529455    0.892394    2.974016
H    2.946120    1.275465    2.038009
H    3.366632    0.630259    3.631188
H    1.974220    1.690545    3.480208
C    0.907549   -0.636899    4.041807
H    0.150214    0.137497    4.220134
H    1.604308   -0.615760    4.888057
H    0.416276   -1.615681    4.046724
C    2.391687   -1.661954   -1.011126
N    3.213231   -2.452646   -1.299462
C    2.816613    0.793870   -0.908032
O    3.678987    0.925432   -0.048297
O    3.054603    1.297812   -2.147906
H    3.933815    1.723037   -2.133581
C    0.759627   -0.158064   -2.483171
N    0.422962   -0.133145   -3.610708
77
1Co Gsolv= -2100.126824 Hsolv= -2100.019032 E= -2100.71823754
Co   -1.267879    0.089569   -0.567083
P    0.166654   -1.606733   -0.152092
P    0.441450    1.502004   -0.234722
N    2.533211   -0.230585    0.009030
N   -0.723068    0.092475    1.654886
C    1.973928   -1.447465   -0.534543
H    2.447796   -2.309283   -0.063806
H    2.104622   -1.552658   -1.628619
C    2.124257    0.924430   -0.760803
H    2.095615    0.738012   -1.849166
H    2.812950    1.751907   -0.596718
C   -0.020089   -1.225775    1.639765
H   -0.662711   -1.991506    2.079416
H    0.925990   -1.213662    2.200075
C    0.283182    1.196019    1.572482
H    1.230373    0.948211    2.070862
H   -0.115221    2.102094    2.030557
C   -0.217391   -3.422738   -0.475959
C   -0.573258   -3.550820   -1.956501
H   -1.481748   -2.990641   -2.211090
H   -0.751083   -4.609509   -2.189536
H    0.241823   -3.200155   -2.603259
C    0.997783   -4.295436   -0.158209
H    1.374946   -4.120962    0.859546
H    1.819192   -4.155742   -0.869762
H    0.687518   -5.347201   -0.220342
C   -1.373308   -3.898458    0.401951
H   -1.070200   -3.990114    1.452340
H   -1.667933   -4.900184    0.060583
H   -2.255843   -3.255883    0.343264
C    3.986120   -0.280822    0.368558
C    4.236794   -1.456598    1.311976
H    3.542697   -1.438630    2.162939
H    5.256855   -1.385857    1.705908
H    4.160173   -2.432327    0.819076
C    4.863813   -0.419409   -0.872300
H    4.638984   -1.346431   -1.415723
H    5.923836   -0.447178   -0.591144
H    4.724175    0.425386   -1.558822
C    4.348600    0.991183    1.135566
H    4.359238    1.891773    0.510938
H    5.358246    0.887469    1.548831
H    3.653075    1.154176    1.970019
C    0.425426    3.347116   -0.585285
C    1.772276    3.966098   -0.203156
H    2.076252    3.691041    0.817093
H    1.669862    5.059034   -0.235231
H    2.577739    3.697163   -0.895258
C    0.167038    3.503659   -2.082525
H    0.914332    2.970589   -2.685905
H    0.220496    4.567947   -2.349179
H   -0.829184    3.135581   -2.360960
C   -0.661261    4.054761    0.219075
H   -1.653636    3.622397    0.069258
H   -0.697775    5.101414   -0.112346
H   -0.436380    4.063096    1.293027
C   -1.675527    0.228870    2.835681
C   -2.266398    1.635613    2.885803
H   -1.568251    2.384976    3.275738
H   -3.123019    1.622617    3.569184
H   -2.626879    1.956947    1.901896
C   -2.836928   -0.740517    2.651544
H   -3.432844   -0.467941    1.772185
H   -3.485233   -0.681540    3.533394
H   -2.528466   -1.787135    2.551422
C   -0.938127   -0.051334    4.142491
H   -0.609877   -1.093692    4.223832
H   -1.611274    0.148791    4.984462
H   -0.062541    0.600358    4.256372
C   -2.587934    1.448937   -0.613913
C   -2.760351   -1.077750   -0.709562
N   -3.501292    2.187921   -0.664103
N   -3.754140   -1.684412   -0.874619
C   -1.088412    0.073590   -2.456083
O   -0.051388   -0.183427   -3.054710
O   -2.202434    0.365796   -3.171196
H   -1.969317    0.314155   -4.117318
79
2Co Gsolv= -2101.284650 Hsolv= -2101.176017 E= -2101.89307354
Co    0.066444    1.614704   -0.543490
P   -1.522653    0.004618   -0.151244
P    1.477783   -0.109714   -0.091385
N   -0.101491   -2.261728   -0.744623
N   -0.066360   -0.074543    2.191633
C   -1.296231   -1.546911   -1.151229
H   -2.179476   -2.152963   -0.942603
H   -1.316378   -1.281069   -2.220665
C    1.105538   -1.580178   -1.173943
H    1.066599   -1.238977   -2.224520
H    1.962721   -2.251723   -1.094681
C   -1.278954   -0.607028    1.603898
H   -2.146720   -0.274990    2.175312
H   -1.292167   -1.710309    1.574423
C    1.105366   -0.723259    1.640330
H    1.005777   -1.820364    1.585780
H    1.980710   -0.493477    2.249585
C   -3.365990    0.387881   -0.220787
C   -3.762406    0.802928   -1.635326
H   -3.250129    1.714909   -1.959163
H   -4.843138    0.999944   -1.648111
H   -3.561688    0.008626   -2.364917
C   -4.177921   -0.848366    0.176574
H   -3.883242   -1.267297    1.146428
H   -4.126612   -1.642843   -0.576855
H   -5.231610   -0.548488    0.258130
C   -3.659161    1.519402    0.765245
H   -3.544148    1.204202    1.809716
H   -4.703898    1.832272    0.634771
H   -3.025498    2.397175    0.596862
C   -0.101684   -3.740722   -0.989573
C   -1.425625   -4.342319   -0.522650
H   -1.687737   -3.995744    0.486441
H   -1.324895   -5.432842   -0.487370
H   -2.260737   -4.123897   -1.198176
C    0.106076   -4.062358   -2.467999
H   -0.653490   -3.567046   -3.087435
H    0.022103   -5.142805   -2.638059
H    1.097054   -3.748776   -2.819461
C    0.997226   -4.380431   -0.141459
H    2.004763   -4.020981   -0.380639
H    0.999541   -5.463594   -0.311083
H    0.813554   -4.204955    0.926752
C    3.354585    0.066957   -0.084338
C    4.000892   -1.276491    0.266811
H    3.599372   -1.726180    1.183389
H    5.072384   -1.100198    0.433696
H    3.917366   -2.007687   -0.545475
C    3.848175    0.507968   -1.458891
H    3.536337   -0.185626   -2.250367
H    4.946657    0.520729   -1.443639
H    3.501581    1.513086   -1.718763
C    3.745989    1.098980    0.974974
H    3.178739    2.032621    0.888987
H    4.809285    1.341427    0.844745
H    3.627688    0.711324    1.993779
C   -0.078904    0.166778    3.669101
C    1.184541    0.934936    4.052981
H    2.092789    0.323515    4.009296
H    1.091151    1.283919    5.087305
H    1.321427    1.813559    3.407785
C   -1.273402    1.055632    4.012613
H   -1.298296    1.947333    3.371294
H   -1.184274    1.387718    5.052840
H   -2.235609    0.538087    3.929763
C   -0.156168   -1.145246    4.442107
H   -1.071554   -1.698231    4.194957
H   -0.162406   -0.951690    5.521916
H    0.706519   -1.787239    4.222193
C    1.423473    2.935143   -0.687388
C   -1.143072    3.016487   -0.972023
N    2.175276    3.835461   -0.756802
N   -1.800743    3.942169   -1.274798
C    0.102151    1.282461   -2.439681
O   -0.837954    0.892392   -3.117736
O    1.267620    1.578238   -3.060623
H    1.145378    1.403989   -4.013589
H   -0.044435    2.317656    0.962692
H   -0.003385    1.539314    1.253316
79
3Co Gsolv= -2101.298555 Hsolv= -2101.188812 E= -2101.90959870
Co   -1.015897    1.432722   -0.177699
P    1.163858    0.955073    0.144290
P   -1.259120   -0.782413    0.107121
N    0.958377   -1.329908    1.628376
N    0.648910   -0.843556   -1.939024
C    1.478172    0.019884    1.728659
H    2.559837   -0.001869    1.864973
H    1.045526    0.602475    2.558597
C   -0.489903   -1.356949    1.709428
H   -0.892399   -0.724983    2.521778
H   -0.838980   -2.375502    1.891974
C    1.758797   -0.305195   -1.103631
H    2.474074    0.179860   -1.766617
H    2.246834   -1.139823   -0.589376
C   -0.232255   -1.732133   -1.131978
H    0.390497   -2.468725   -0.616317
H   -0.908654   -2.244895   -1.814115
C    2.535574    2.244272    0.030458
C    2.323819    3.296432    1.116131
H    1.380097    3.837480    0.989492
H    3.142619    4.026342    1.055278
H    2.345546    2.858223    2.121826
C    3.908700    1.598689    0.232646
H    4.112659    0.776726   -0.464246
H    4.052363    1.229668    1.254721
H    4.672951    2.367790    0.056556
C    2.481560    2.897290   -1.350759
H    2.741123    2.200303   -2.157924
H    3.217986    3.711942   -1.378061
H    1.498820    3.328347   -1.569008
C    1.659195   -2.387221    2.424812
C    3.172268   -2.225942    2.290840
H    3.470273   -2.099734    1.240747
H    3.657124   -3.132073    2.671041
H    3.568296   -1.386498    2.874056
C    1.273928   -2.316845    3.900706
H    1.475473   -1.316901    4.307901
H    1.857889   -3.039455    4.484095
H    0.212503   -2.545590    4.057280
C    1.307187   -3.753044    1.837170
H    0.233954   -3.976601    1.855385
H    1.805790   -4.538151    2.417762
H    1.658429   -3.824819    0.798235
C   -2.904467   -1.695507   -0.032798
C   -2.713539   -3.194245    0.213739
H   -1.950314   -3.649687   -0.428934
H   -3.664844   -3.696608   -0.008624
H   -2.468277   -3.419074    1.258004
C   -3.872330   -1.144195    1.010554
H   -3.475541   -1.240022    2.029414
H   -4.803300   -1.725291    0.961904
H   -4.120012   -0.093563    0.827854
C   -3.471020   -1.483256   -1.437398
H   -3.522192   -0.424521   -1.713232
H   -4.493133   -1.884868   -1.461054
H   -2.899905   -2.016423   -2.207706
C    1.082764   -1.427047   -3.313255
C   -0.188333   -1.767772   -4.080843
H   -0.686383   -2.670049   -3.712322
H    0.083148   -1.956443   -5.124117
H   -0.900487   -0.930858   -4.064764
C    1.827430   -0.328705   -4.060167
H    1.256794    0.610300   -4.070245
H    1.956049   -0.652472   -5.097805
H    2.827929   -0.137551   -3.659897
C    1.954183   -2.645779   -3.093880
H    2.877350   -2.398603   -2.557579
H    2.235990   -3.044369   -4.074809
H    1.425209   -3.438258   -2.552191
C   -2.803318    1.759725   -0.657545
C   -0.771905    3.272406   -0.479701
H    0.060519   -0.013749   -2.174561
N   -3.893135    2.065469   -0.982112
N   -0.726620    4.434858   -0.661890
C   -1.343887    1.880208    1.718717
O   -0.565861    2.421574    2.506853
O   -2.606245    1.638711    2.194771
H   -2.632505    1.957709    3.117190
H   -0.800165    1.246698   -1.687710
81
4'Co-CHO Gsolv= -2214.588521 Hsolv= -2214.474773 E= -2215.20963620
Co   -1.460370    0.314169   -0.924186
P    0.030931   -1.396892   -0.642234
P    0.275002    1.519278   -0.058332
N    2.390271   -0.022887   -0.830302
N    0.240487   -0.425211    2.011841
C    1.636307   -1.046876   -1.526638
H    2.196654   -1.984394   -1.556097
H    1.409526   -0.779236   -2.574821
C    1.836158    1.295597   -1.059995
H    1.612260    1.504288   -2.120009
H    2.528738    2.065522   -0.717582
C    0.625816   -1.550536    1.115434
H    0.180392   -2.458062    1.522057
H    1.716036   -1.652187    1.115835
C    0.852929    0.865920    1.591154
H    1.940731    0.743378    1.558343
H    0.597378    1.610081    2.344719
C   -0.427523   -3.172614   -1.047625
C   -0.673772   -3.260581   -2.552809
H   -1.466690   -2.580913   -2.885625
H   -0.987573   -4.284414   -2.797064
H    0.237329   -3.048719   -3.126958
C    0.697192   -4.136225   -0.666403
H    0.905702   -4.151709    0.409684
H    1.632376   -3.930812   -1.200594
H    0.381175   -5.150319   -0.946507
C   -1.694197   -3.534374   -0.271673
H   -1.552391   -3.475405    0.816249
H   -1.961502   -4.573051   -0.508724
H   -2.544268   -2.899660   -0.542853
C    3.880721   -0.165509   -0.904186
C    4.284055   -1.434550   -0.155602
H    4.007889   -1.359471    0.905619
H    5.371560   -1.560976   -0.213519
H    3.835694   -2.347879   -0.564264
C    4.359369   -0.215600   -2.353190
H    3.990669   -1.107393   -2.874579
H    5.455310   -0.238131   -2.392630
H    4.021654    0.672295   -2.904590
C    4.555353    1.003599   -0.189916
H    4.512464    1.938581   -0.760434
H    5.616102    0.765019   -0.053551
H    4.119716    1.174111    0.804464
C    0.138156    3.361542    0.297366
C    1.423636    3.895003    0.932842
H    1.678723    3.401847    1.878288
H    1.269279    4.959324    1.156324
H    2.287542    3.829778    0.261152
C   -0.106741    4.091217   -1.021493
H    0.721432    3.948891   -1.727765
H   -0.184222    5.167089   -0.814570
H   -1.037509    3.773594   -1.503329
C   -1.031991    3.582574    1.254413
H   -1.977598    3.209813    0.846689
H   -1.141821    4.661913    1.426206
H   -0.867872    3.112552    2.233343
C    0.428688   -0.736218    3.528085
C   -0.197670    0.415904    4.303472
H    0.398867    1.333093    4.273366
H   -0.270963    0.117930    5.354085
H   -1.213237    0.633386    3.945107
C   -0.346510   -2.011868    3.833494
H   -1.369996   -1.966501    3.435292
H   -0.416768   -2.113199    4.921144
H    0.148197   -2.914007    3.460032
C    1.900304   -0.892365    3.852334
H    2.358742   -1.727955    3.311079
H    1.986902   -1.107501    4.923345
H    2.471830    0.021168    3.652934
C   -2.664895    1.764873   -1.096441
C   -2.849714   -0.707263   -1.719893
H   -0.795841   -0.310383    1.896084
H   -4.142516   -0.296321    0.523999
C   -3.395632   -0.344767    1.343142
O   -2.198307   -0.030838    1.028305
O   -3.762444   -0.686313    2.479274
N   -3.505116    2.578487   -1.215834
N   -3.756355   -1.235991   -2.249793
C   -0.895577    0.583336   -2.707639
O   -0.744027    1.641220   -3.283387
H   -0.735583   -0.362804   -3.281972
80
4'Co-CN Gsolv= -2193.532455 Hsolv= -2193.418578 E= -2194.14263966
Co    1.489259    0.271594   -0.899382
P   -0.306134    1.513965   -0.186671
P    0.011337   -1.434697   -0.510546
N   -2.359420   -0.157787   -0.868427
N   -0.263817   -0.228329    2.045549
C   -1.832255    1.152259   -1.191194
H   -2.558971    1.926267   -0.934639
H   -1.582746    1.276941   -2.258135
C   -1.570296   -1.212198   -1.467910
H   -1.314645   -1.036722   -2.526616
H   -2.096909   -2.165876   -1.412377
C   -0.880238    1.019327    1.513096
H   -0.621788    1.829655    2.194916
H   -1.968085    0.895671    1.495396
C   -0.624259   -1.428721    1.239267
H   -1.715202   -1.526050    1.214087
H   -0.195075   -2.297893    1.737187
C   -0.183966    3.381946   -0.067278
C    0.065787    3.920648   -1.475254
H    0.998208    3.542268   -1.908359
H    0.141302    5.014893   -1.420766
H   -0.760302    3.679606   -2.156230
C   -1.484611    3.977566    0.476168
H   -1.757292    3.591770    1.465529
H   -2.332586    3.831613   -0.202394
H   -1.336914    5.060802    0.580608
C    0.969415    3.741862    0.867643
H    0.796158    3.401464    1.897422
H    1.061448    4.835755    0.897143
H    1.926737    3.335742    0.525596
C   -3.851380   -0.281235   -0.940033
C   -4.462518    0.591262    0.155150
H   -4.151007    0.236004    1.147632
H   -5.555792    0.528921    0.101456
H   -4.199727    1.652573    0.069628
C   -4.371246    0.129206   -2.315183
H   -4.191866    1.192102   -2.518459
H   -5.452404   -0.043323   -2.382092
H   -3.887596   -0.460261   -3.105669
C   -4.271826   -1.719781   -0.648971
H   -4.067483   -2.403113   -1.481347
H   -5.354281   -1.739902   -0.480498
H   -3.784428   -2.106321    0.256866
C    0.528944   -3.218695   -0.751157
C   -0.568806   -4.173031   -0.274573
H   -0.734532   -4.124836    0.807811
H   -0.243697   -5.196522   -0.504735
H   -1.528839   -4.017778   -0.781508
C    0.765830   -3.422993   -2.246860
H   -0.166189   -3.334171   -2.818794
H    1.157062   -4.436733   -2.405432
H    1.495168   -2.715324   -2.657794
C    1.801646   -3.475426    0.054659
H    2.643097   -2.863953   -0.286049
H    2.082025   -4.530365   -0.066475
H    1.657088   -3.296339    1.129296
C   -0.472824   -0.414279    3.581917
C    0.295911   -1.660890    3.998643
H   -0.192583   -2.589855    3.688118
H    0.347501   -1.676702    5.091751
H    1.325801   -1.646057    3.614806
C    0.146547    0.797774    4.265779
H    1.162875    0.990248    3.895352
H    0.215833    0.585901    5.337341
H   -0.452522    1.707271    4.158333
C   -1.949265   -0.539244    3.894418
H   -2.505152    0.371504    3.644849
H   -2.050442   -0.702274    4.973288
H   -2.412108   -1.394068    3.387621
C    2.886174   -0.801223   -1.617878
C    2.674719    1.720645   -1.227393
H    0.768813   -0.111070    1.936476
H    4.123337   -0.117737    0.520782
C    3.364729   -0.105330    1.326646
O    2.151903    0.122347    0.962415
O    3.699907   -0.295428    2.500337
N    3.796122   -1.352760   -2.114549
N    3.498283    2.524602   -1.460076
C    0.918591    0.443469   -2.657164
N    0.627511    0.559206   -3.788910
84
4'Co-COCH3 Gsolv= -2253.851494 Hsolv= -2253.735721 E= -2254.50017881
Co   -1.549814    0.494508   -0.533068
P   -0.075792   -1.273003   -0.836755
P    0.364637    1.462290    0.244778
N    2.306001    0.056890   -1.088360
N    0.559358   -0.835785    1.905165
C    1.473593   -0.891547   -1.804466
H    1.994529   -1.846887   -1.890546
H    1.189939   -0.564873   -2.815448
C    1.714004    1.381970   -1.047561
H    1.288510    1.703631   -2.013578
H    2.465895    2.123125   -0.768711
C    0.712084   -1.795743    0.776311
H    0.221370   -2.719374    1.081351
H    1.778450   -1.988797    0.613861
C    1.173636    0.486515    1.613331
H    2.223004    0.328508    1.345669
H    1.119182    1.082422    2.523104
C   -0.686058   -2.940006   -1.477542
C   -1.172464   -2.769424   -2.915341
H   -1.998436   -2.054821   -2.994216
H   -1.533377   -3.742432   -3.275652
H   -0.363886   -2.448428   -3.583745
C    0.427147   -3.989270   -1.459993
H    0.852625   -4.157596   -0.463829
H    1.242750   -3.748841   -2.151544
H   -0.005556   -4.943313   -1.790419
C   -1.838281   -3.405761   -0.585829
H   -1.525560   -3.599695    0.449124
H   -2.227148   -4.350759   -0.988634
H   -2.664363   -2.686540   -0.566054
C    3.771921    0.033775   -1.402979
C    4.268114   -1.408291   -1.476586
H    3.941709   -1.989097   -0.602633
H    5.363892   -1.402172   -1.483596
H    3.947251   -1.926351   -2.387448
C    4.066027    0.734476   -2.727727
H    3.482237    0.287874   -3.543499
H    5.128130    0.635514   -2.983352
H    3.835252    1.805995   -2.684791
C    4.529798    0.703893   -0.257546
H    4.240744    1.747682   -0.087933
H    5.602620    0.703878   -0.483930
H    4.383565    0.148136    0.679547
C    0.421389    3.196197    0.981238
C    1.848450    3.576028    1.380200
H    2.318723    2.856043    2.060623
H    1.805024    4.538389    1.908007
H    2.502999    3.714012    0.512042
C   -0.082999    4.189669   -0.061349
H    0.476102    4.122415   -1.004376
H    0.050636    5.206941    0.330791
H   -1.149744    4.052335   -0.267755
C   -0.481760    3.228756    2.214757
H   -1.493091    2.866013    1.999522
H   -0.565132    4.269452    2.556316
H   -0.074080    2.647491    3.051600
C    0.985365   -1.404345    3.292016
C    0.438352   -0.452142    4.348861
H    0.958518    0.510311    4.379428
H    0.575286   -0.917831    5.330213
H   -0.636500   -0.274325    4.208377
C    0.320684   -2.762971    3.465474
H   -0.751313   -2.722011    3.226194
H    0.415782   -3.054551    4.516185
H    0.794715   -3.548769    2.868523
C    2.494855   -1.517611    3.366976
H    2.904062   -2.138761    2.560914
H    2.750285   -2.000891    4.316638
H    2.988242   -0.539550    3.349986
C   -2.709680    1.901240   -0.031482
C   -3.075331   -0.313279   -1.311760
H   -0.474174   -0.679731    1.989308
H   -3.971304   -0.553954    1.106760
C   -3.117493   -0.738025    1.790779
O   -1.981428   -0.312567    1.394372
O   -3.320372   -1.326248    2.866366
N   -3.528189    2.660604    0.337354
N   -4.070561   -0.702278   -1.803336
C   -1.351506    1.150730   -2.336403
O   -0.815861    0.456949   -3.183925
C   -1.962865    2.462871   -2.744297
H   -1.599966    3.283886   -2.120568
H   -1.736114    2.660097   -3.797408
H   -3.049061    2.405978   -2.605301
85
4'Co-COOCH3 Gsolv= -2329.055418 Hsolv= -2328.935965 E= -2329.70689615
Co   -1.632029   -0.165806    0.183581
P    0.161029    0.545142    1.444510
P    0.062881   -0.885880   -1.187838
N    2.081331   -1.220529    0.638679
N    1.000844    1.789563   -0.966091
C    1.360137   -0.832142    1.834685
H    2.049809   -0.424574    2.575137
H    0.809072   -1.657876    2.312377
C    1.251685   -1.993709   -0.265942
H    0.672787   -2.784750    0.240607
H    1.869643   -2.488827   -1.018860
C    1.294008    1.679799    0.489005
H    1.193640    2.676830    0.914493
H    2.326339    1.336384    0.615875
C    1.212491    0.500522   -1.679203
H    2.245130    0.174511   -1.518528
H    1.057694    0.688858   -2.740566
C   -0.071641    1.535781    3.030651
C   -0.776141    0.666483    4.069641
H   -1.765522    0.336923    3.736425
H   -0.908552    1.262228    4.982830
H   -0.182345   -0.217681    4.334141
C    1.277283    1.983444    3.598624
H    1.846814    2.626732    2.918242
H    1.913080    1.140417    3.894268
H    1.079823    2.571682    4.504991
C   -0.925159    2.761729    2.703108
H   -0.449675    3.428661    1.971147
H   -1.068622    3.340591    3.625354
H   -1.914501    2.485164    2.322655
C    3.472143   -1.748553    0.826603
C    4.228586   -0.887850    1.835861
H    4.132555    0.182029    1.603610
H    5.292305   -1.146324    1.788099
H    3.908595   -1.055148    2.870724
C    3.449299   -3.195157    1.314750
H    2.858863   -3.283099    2.236934
H    4.466914   -3.541098    1.533527
H    3.023590   -3.873870    0.565474
C    4.220279   -1.632206   -0.500363
H    3.747403   -2.182598   -1.322311
H    5.231876   -2.038692   -0.384360
H    4.311181   -0.578009   -0.798264
C   -0.241852   -1.687178   -2.869688
C    1.086039   -1.967918   -3.578112
H    1.698712   -1.072433   -3.731845
H    0.854302   -2.373832   -4.572074
H    1.691311   -2.718311   -3.056348
C   -0.985025   -3.008600   -2.687956
H   -0.418998   -3.715168   -2.066928
H   -1.113645   -3.465820   -3.678317
H   -1.976472   -2.871125   -2.246029
C   -1.082868   -0.726906   -3.711039
H   -2.036294   -0.482944   -3.230043
H   -1.306155   -1.213206   -4.670261
H   -0.559839    0.210949   -3.939883
C    1.691913    3.005611   -1.655852
C    1.149845    3.087314   -3.077762
H    1.561209    2.319957   -3.741158
H    1.437810    4.056838   -3.496237
H    0.052696    3.027649   -3.093172
C    1.268494    4.257720   -0.898158
H    0.179347    4.292418   -0.757060
H    1.556134    5.129155   -1.494793
H    1.761007    4.361301    0.073886
C    3.196628    2.828839   -1.640807
H    3.596265    2.759706   -0.622452
H    3.644753    3.710855   -2.111815
H    3.518200    1.950799   -2.212593
C   -3.062780   -0.735373   -0.915062
C   -2.990226    0.389019    1.386129
H   -0.023061    1.996600   -1.039775
H   -3.612027    2.081749   -0.506830
C   -2.645174    2.445483   -0.908219
O   -1.651174    1.646993   -0.793560
O   -2.584735    3.566464   -1.434471
N   -4.018863   -1.005669   -1.542931
N   -3.904394    0.681958    2.064235
C   -1.683029   -1.845512    1.107933
O   -1.590413   -2.005119    2.316238
O   -1.842150   -2.902645    0.292031
C   -1.799181   -4.206678    0.893248
H   -2.616919   -4.330457    1.608932
H   -1.913285   -4.913666    0.069520
H   -0.838885   -4.365477    1.395954
82
4'Co-COOH Gsolv= -2289.814964 Hsolv= -2289.701243 E= -2290.44334564
Co   -1.528889    0.402681   -0.660858
P   -0.050881   -1.373100   -0.681850
P    0.335767    1.493388    0.098633
N    2.318401   -0.048390   -0.994757
N    0.460617   -0.606002    2.009289
C    1.499408   -1.040828   -1.665336
H    2.030037   -1.993057   -1.715516
H    1.212006   -0.762699   -2.690989
C    1.751386    1.282680   -1.104713
H    1.389898    1.521961   -2.119259
H    2.497783    2.037777   -0.848751
C    0.699400   -1.673832    1.000114
H    0.251247   -2.587287    1.387976
H    1.778607   -1.822948    0.887776
C    1.071681    0.691011    1.612827
H    2.139780    0.532893    1.435136
H    0.944862    1.378811    2.447399
C   -0.612753   -3.118004   -1.122499
C   -1.036047   -3.151072   -2.589095
H   -1.870667   -2.473090   -2.793793
H   -1.363456   -4.171293   -2.830753
H   -0.205575   -2.900580   -3.260958
C    0.518660   -4.127592   -0.912495
H    0.876971   -4.174577    0.122179
H    1.376709   -3.944485   -1.569991
H    0.127580   -5.123295   -1.161739
C   -1.796532   -3.480393   -0.224340
H   -1.535221   -3.491155    0.842509
H   -2.131364   -4.493166   -0.486487
H   -2.645501   -2.802220   -0.364052
C    3.798065   -0.130272   -1.227442
C    4.263479   -1.578966   -1.097505
H    3.874805   -2.043492   -0.180245
H    5.357827   -1.592419   -1.041986
H    3.983293   -2.200504   -1.955712
C    4.170202    0.401622   -2.609556
H    3.616634   -0.129578   -3.395269
H    5.241023    0.256600   -2.798645
H    3.959514    1.474211   -2.703741
C    4.516319    0.661860   -0.135585
H    4.245411    1.723729   -0.107828
H    5.597578    0.616143   -0.311166
H    4.318290    0.227978    0.854854
C    0.320804    3.299624    0.639713
C    1.706082    3.721712    1.134841
H    2.076512    3.116274    1.970436
H    1.631510    4.756599    1.495452
H    2.457709    3.711176    0.337062
C   -0.070147    4.182467   -0.542310
H    0.623434    4.071570   -1.385470
H   -0.032068    5.230315   -0.215473
H   -1.085926    3.975211   -0.892716
C   -0.701509    3.452980    1.766327
H   -1.706035    3.143839    1.456923
H   -0.747905    4.513704    2.047512
H   -0.429150    2.890944    2.668985
C    0.808168   -1.025349    3.471013
C    0.255331    0.057146    4.390742
H    0.829089    0.988822    4.358195
H    0.308088   -0.312286    5.419817
H   -0.797760    0.275241    4.166061
C    0.081530   -2.332520    3.758735
H   -0.975044   -2.280316    3.460473
H    0.114785   -2.509557    4.838432
H    0.550935   -3.196633    3.277686
C    2.307867   -1.178820    3.626874
H    2.725528   -1.917706    2.932660
H    2.505120   -1.534270    4.644467
H    2.838468   -0.228542    3.498847
C   -2.717767    1.868252   -0.510769
C   -3.007643   -0.529100   -1.399032
H   -0.575541   -0.455882    2.018331
H   -4.029267   -0.339666    0.949752
C   -3.206448   -0.415663    1.687917
O   -2.038796   -0.100690    1.266061
O   -3.454579   -0.782949    2.845350
N   -3.551663    2.686827   -0.387078
N   -3.972493   -1.005994   -1.870773
C   -1.148732    0.854738   -2.484684
O   -0.892036    0.058441   -3.376474
O   -1.228919    2.170043   -2.789208
H   -1.038101    2.266274   -3.742012
79
4'Co-H Gsolv= -2101.318618 Hsolv= -2101.209952 E= -2101.93220405
Co    1.339091    0.167606   -1.194491
H    0.563370    0.168197   -2.419172
P   -0.279621    1.506992   -0.390345
P   -0.050423   -1.449667   -0.480501
N   -2.437968   -0.149656   -0.697369
N    0.046732   -0.021086    1.950931
C   -1.914774    1.108411   -1.189567
H   -2.604005    1.924469   -0.960180
H   -1.749127    1.111413   -2.282667
C   -1.728425   -1.273871   -1.269209
H   -1.568006   -1.185241   -2.359949
H   -2.269472   -2.204351   -1.088416
C   -0.646713    1.182098    1.406310
H   -0.301229    2.044939    1.974440
H   -1.726474    1.066008    1.548630
C   -0.457017   -1.281097    1.330621
H   -1.541930   -1.339379    1.474347
H    0.018108   -2.111577    1.851368
C   -0.145554    3.377065   -0.432762
C   -0.208775    3.808288   -1.897510
H    0.540974    3.301058   -2.515713
H   -0.016683    4.888095   -1.956413
H   -1.200268    3.626030   -2.330249
C   -1.293918    4.033223    0.335330
H   -1.242220    3.850246    1.414852
H   -2.283512    3.722795   -0.021397
H   -1.222437    5.119650    0.189448
C    1.182983    3.784682    0.202202
H    1.260297    3.457293    1.248287
H    1.253071    4.881004    0.195918
H    2.043366    3.386863   -0.345817
C   -3.930110   -0.242537   -0.621920
C   -4.427874    0.770891    0.407571
H   -4.011706    0.546076    1.399713
H   -5.520448    0.712143    0.476808
H   -4.180447    1.809297    0.157409
C   -4.571799    0.009289   -1.984181
H   -4.394822    1.033402   -2.335095
H   -5.657229   -0.140025   -1.930079
H   -4.175140   -0.686538   -2.735699
C   -4.338787   -1.624169   -0.115398
H   -4.220907   -2.411820   -0.868481
H   -5.401026   -1.600478    0.152362
H   -3.771083   -1.905053    0.782445
C    0.372574   -3.272598   -0.612458
C   -0.642899   -4.133290    0.142034
H   -0.580358   -4.011695    1.229317
H   -0.421672   -5.187151   -0.075316
H   -1.679438   -3.948844   -0.167427
C    0.344494   -3.649124   -2.093839
H   -0.676419   -3.633291   -2.494957
H    0.726882   -4.672847   -2.204471
H    0.970808   -2.990653   -2.706620
C    1.762598   -3.490999   -0.016592
H    2.539900   -2.954877   -0.571457
H    1.997771   -4.563429   -0.055103
H    1.814659   -3.182569    1.037261
C    0.100758   -0.067949    3.508696
C    0.990589   -1.243708    3.893310
H    0.507652   -2.215991    3.752919
H    1.227541   -1.157167    4.958336
H    1.938373   -1.226892    3.337035
C    0.761218    1.221513    3.980745
H    1.693573    1.420500    3.434293
H    1.013457    1.105279    5.039474
H    0.104770    2.094000    3.904160
C   -1.297123   -0.215319    4.072733
H   -1.940928    0.632532    3.811648
H   -1.218881   -0.246567    5.165210
H   -1.778806   -1.144575    3.748816
C    2.499702   -0.983885   -2.134086
C    2.374539    1.534022   -1.978789
H    1.050430    0.066153    1.668615
H    4.164976   -0.356039   -0.209184
C    3.609753   -0.136289    0.726518
O    2.388092    0.208986    0.583613
O    4.195264   -0.228001    1.817613
N    3.260699   -1.603319   -2.784129
N    3.101677    2.295107   -2.505265
82
4'Co-Me Gsolv= -2140.564899 Hsolv= -2140.451785 E= -2141.20357587
Co    1.444655   -0.217553   -1.077653
P   -0.011506    1.447010   -0.484108
P   -0.310440   -1.498341   -0.350482
N   -2.425320    0.189060   -0.755084
N   -0.133520    0.075087    1.994976
C   -1.670678    1.290926   -1.321659
H   -2.197330    2.234131   -1.161940
H   -1.506731    1.191343   -2.408277
C   -1.917316   -1.088707   -1.211393
H   -1.764577   -1.139565   -2.302832
H   -2.610495   -1.887210   -0.944533
C   -0.531080    1.336590    1.305493
H   -0.047490    2.158630    1.832118
H   -1.617814    1.452998    1.375655
C   -0.803917   -1.121212    1.409925
H   -1.887786   -0.970692    1.452546
H   -0.536685   -1.979196    2.025772
C    0.461350    3.262296   -0.614014
C    0.651751    3.590459   -2.094031
H    1.424691    2.969476   -2.560131
H    0.964561    4.639481   -2.185313
H   -0.281579    3.473276   -2.659440
C   -0.622737    4.172806   -0.035894
H   -0.805041    4.003020    1.031676
H   -1.577332    4.091256   -0.568878
H   -0.282454    5.212003   -0.141739
C    1.764208    3.473396    0.158034
H    1.657815    3.249849    1.228630
H    2.054266    4.529562    0.073618
H    2.585150    2.866534   -0.238429
C   -3.913082    0.366716   -0.763487
C   -4.270424    1.542853    0.143881
H   -3.951310    1.342561    1.176348
H   -5.358116    1.680130    0.146744
H   -3.831807    2.495531   -0.174703
C   -4.435137    0.598338   -2.179433
H   -4.057617    1.536521   -2.604933
H   -5.530798    0.652027   -2.178985
H   -4.141039   -0.225831   -2.843113
C   -4.589090   -0.867141   -0.168108
H   -4.583289   -1.731003   -0.842788
H   -5.639944   -0.629981    0.032419
H   -4.123311   -1.158383    0.783718
C   -0.225766   -3.377162   -0.333460
C   -1.501457   -3.996766    0.239069
H   -1.728977   -3.657266    1.256757
H   -1.357524   -5.084820    0.286013
H   -2.379618   -3.816250   -0.391791
C   -0.044365   -3.850361   -1.775004
H   -0.896068   -3.568582   -2.407387
H    0.019769   -4.947088   -1.778818
H    0.874089   -3.460197   -2.227564
C    0.969915   -3.797916    0.520246
H    1.908676   -3.363819    0.160349
H    1.065740   -4.891225    0.473573
H    0.846583   -3.529000    1.577929
C   -0.226177    0.145591    3.548263
C    0.407436   -1.128280    4.096485
H   -0.220578   -2.014818    3.963203
H    0.552884   -0.999543    5.173721
H    1.391936   -1.312719    3.644917
C    0.604761    1.339376    4.002732
H    1.600928    1.336479    3.538273
H    0.743052    1.265213    5.085963
H    0.119255    2.300888    3.807545
C   -1.671644    0.280746    3.981312
H   -2.137629    1.193968    3.593685
H   -1.692079    0.339090    5.075345
H   -2.276994   -0.583654    3.685310
C    2.597748   -1.637166   -1.541180
C    2.789731    0.913019   -1.767458
H    0.890084   -0.041848    1.804806
H    4.172012    0.114303    0.272322
C    3.479803    0.020999    1.133770
O    2.253734   -0.193393    0.845498
O    3.929231    0.119331    2.287097
N    3.405129   -2.433411   -1.856298
N    3.673073    1.517459   -2.256814
C    0.816802   -0.290771   -2.967317
H    0.122833   -1.124280   -3.121412
H    0.329804    0.649240   -3.251467
H    1.679652   -0.443259   -3.623833
81
4'Co-NH2 Gsolv= -2156.624317 Hsolv= -2156.513558 E= -2157.25497293
Co   -1.438629    0.213998   -1.083274
P   -0.004320   -1.458924   -0.454243
P    0.335056    1.495794   -0.336547
N    2.406958   -0.238427   -0.772278
N    0.134557   -0.052263    2.009736
C    1.633797   -1.328983   -1.330865
H    2.143568   -2.280999   -1.175857
H    1.440016   -1.226762   -2.412080
C    1.907222    1.047564   -1.223752
H    1.685701    1.072881   -2.302296
H    2.631883    1.833901   -1.004151
C    0.529511   -1.319945    1.328158
H    0.054928   -2.138550    1.868155
H    1.618318   -1.429563    1.386920
C    0.821842    1.136891    1.426244
H    1.903808    0.977071    1.478949
H    0.557706    1.999472    2.037221
C   -0.495193   -3.268350   -0.558757
C   -0.653094   -3.616578   -2.038095
H   -1.390759   -2.977774   -2.537218
H   -1.000777   -4.655192   -2.121175
H    0.299055   -3.542699   -2.578379
C    0.568840   -4.174518    0.063306
H    0.668566   -4.033047    1.145726
H    1.558838   -4.055839   -0.393952
H    0.260936   -5.216731   -0.097002
C   -1.816961   -3.456419    0.184270
H   -1.741673   -3.183569    1.246326
H   -2.097012   -4.517715    0.139545
H   -2.629620   -2.874889   -0.263915
C    3.896116   -0.386639   -0.788246
C    4.284088   -1.787892   -0.319773
H    3.759418   -2.059721    0.606825
H    5.360146   -1.804419   -0.113478
H    4.094524   -2.562411   -1.071807
C    4.464155   -0.143531   -2.184624
H    3.996849   -0.814926   -2.917721
H    5.544372   -0.334315   -2.197415
H    4.306619    0.890725   -2.514411
C    4.494593    0.595254    0.217869
H    4.268587    1.644916   -0.004483
H    5.586529    0.497110    0.216172
H    4.135977    0.371640    1.232490
C    0.262537    3.372329   -0.354417
C    1.542658    3.989273    0.211147
H    1.755062    3.674790    1.240158
H    1.415156    5.080458    0.226350
H    2.423068    3.776899   -0.406320
C    0.090125    3.814980   -1.806477
H    0.942547    3.514343   -2.429064
H    0.030460    4.911580   -1.835528
H   -0.827351    3.417472   -2.255146
C   -0.932171    3.818516    0.486934
H   -1.874551    3.393714    0.124944
H   -1.012668    4.912582    0.429991
H   -0.819500    3.556408    1.547609
C    0.212392   -0.117093    3.564637
C   -0.422135    1.161580    4.099904
H    0.209755    2.045396    3.967784
H   -0.578026    1.039234    5.176432
H   -1.401917    1.346804    3.638198
C   -0.626585   -1.305897    4.017020
H   -1.617170   -1.303269    3.540992
H   -0.777283   -1.224282    5.098043
H   -0.141490   -2.270088    3.833970
C    1.653842   -0.253891    4.010209
H    2.125950   -1.161331    3.616351
H    1.663813   -0.324549    5.103626
H    2.259488    0.615303    3.729662
C   -2.590609    1.650236   -1.555549
C   -2.783996   -0.900517   -1.810910
H   -0.884299    0.073033    1.809547
H   -4.146886   -0.177387    0.220511
C   -3.466879   -0.010983    1.079742
O   -2.239351    0.211745    0.790129
O   -3.918797   -0.045420    2.233474
N   -3.392641    2.446951   -1.879537
N   -3.651656   -1.496903   -2.335474
N   -0.650249    0.299070   -2.847838
H   -0.618132   -0.661881   -3.200405
H   -1.368744    0.723267   -3.439378
81
4'Co-NO2 Gsolv= -2305.775386 Hsolv= -2305.659911 E= -2306.38935045
Co   -1.561067    0.122367   -0.721237
P    0.088419   -1.479488   -0.402763
P    0.200600    1.526848   -0.182484
N    2.306735    0.000093   -1.006342
N    0.504746   -0.163240    2.082989
C    1.573875   -1.156821   -1.484293
H    2.195543   -2.053899   -1.424796
H    1.237247   -1.063694   -2.529860
C    1.641138    1.241737   -1.338620
H    1.281603    1.296181   -2.379928
H    2.313093    2.088055   -1.187998
C    0.873646   -1.362163    1.282916
H    0.567779   -2.239534    1.851176
H    1.961423   -1.379574    1.159185
C    0.983985    1.097967    1.453874
H    2.068165    1.031994    1.313953
H    0.757089    1.912795    2.139576
C   -0.300370   -3.318918   -0.496753
C   -0.725836   -3.678621   -1.918236
H   -1.635013   -3.153025   -2.225943
H   -0.930976   -4.757021   -1.950119
H    0.066748   -3.469432   -2.647648
C    0.938706   -4.139892   -0.131305
H    1.304231   -3.950449    0.884180
H    1.766530   -3.991023   -0.834484
H    0.659988   -5.201093   -0.179106
C   -1.430824   -3.618340    0.488318
H   -1.161077   -3.390326    1.528299
H   -1.656976   -4.691780    0.438168
H   -2.347587   -3.070742    0.244208
C    3.792345   -0.059271   -1.208057
C    4.353891   -1.188193   -0.345850
H    4.175634   -0.983328    0.719189
H    5.437005   -1.257764   -0.500132
H    3.934043   -2.172671   -0.583451
C    4.136307   -0.273573   -2.679907
H    3.794625   -1.250968   -3.042434
H    5.221979   -0.226802   -2.828882
H    3.676947    0.506103   -3.302457
C    4.443506    1.233779   -0.722989
H    4.275687    2.080753   -1.398329
H    5.527165    1.079681   -0.673981
H    4.099119    1.508947    0.283423
C   -0.024637    3.387828   -0.003184
C    1.294495    4.042832    0.414435
H    1.699054    3.655854    1.356862
H    1.099841    5.113353    0.564127
H    2.068442    3.960138   -0.357820
C   -0.464152    3.978131   -1.340222
H    0.275169    3.801067   -2.131409
H   -0.563158    5.064822   -1.216400
H   -1.431474    3.586822   -1.670349
C   -1.089237    3.642662    1.063816
H   -2.046402    3.171414    0.815356
H   -1.256510    4.725917    1.131314
H   -0.781552    3.299287    2.060275
C    0.864547   -0.294649    3.596044
C    0.319963    0.940507    4.300754
H    0.914837    1.840129    4.113912
H    0.350220    0.756282    5.379197
H   -0.726101    1.132371    4.023448
C    0.132926   -1.522490    4.122435
H   -0.929756   -1.505251    3.842699
H    0.190530   -1.509408    5.215320
H    0.577670   -2.466045    3.791125
C    2.364396   -0.419878    3.765364
H    2.759170   -1.334184    3.308144
H    2.577371   -0.469185    4.839094
H    2.901446    0.446297    3.361726
C   -2.878604    1.489223   -0.905626
C   -2.962478   -1.089492   -1.189264
H   -0.537608   -0.114821    2.068582
H   -4.027971   -0.135733    1.002335
C   -3.176612   -0.142797    1.708237
O   -2.002621   -0.025508    1.191030
O   -3.371769   -0.257745    2.921722
N   -3.769474    2.245717   -1.013954
N   -3.884954   -1.744794   -1.500903
N   -1.167589    0.270531   -2.603322
O   -0.998884   -0.748166   -3.275776
O   -1.099451    1.377622   -3.139207
80
4'Co-OH Gsolv= -2176.523737 Hsolv= -2176.411492 E= -2177.14006796
Co    1.494769    0.272277   -0.915645
P   -0.298437    1.515996   -0.175271
P    0.018685   -1.441064   -0.500847
N   -2.342389   -0.156333   -0.883010
N   -0.265580   -0.227670    2.048307
C   -1.809799    1.155170   -1.198724
H   -2.541495    1.930483   -0.960390
H   -1.533715    1.270375   -2.259098
C   -1.546002   -1.209465   -1.479131
H   -1.264900   -1.016259   -2.527463
H   -2.077905   -2.161392   -1.448385
C   -0.889196    1.019864    1.518255
H   -0.640041    1.827589    2.206290
H   -1.975871    0.887313    1.496636
C   -0.634092   -1.429496    1.243790
H   -1.725965   -1.513847    1.214339
H   -0.218397   -2.299857    1.750569
C   -0.193447    3.385164   -0.037846
C    0.045829    3.941024   -1.440749
H    0.969290    3.557095   -1.888110
H    0.133719    5.033853   -1.374299
H   -0.789949    3.716774   -2.115435
C   -1.490319    3.972821    0.521017
H   -1.732977    3.605081    1.524946
H   -2.351722    3.796037   -0.133186
H   -1.360722    5.060903    0.598259
C    0.967618    3.741617    0.888766
H    0.815297    3.374632    1.912933
H    1.046969    4.835721    0.943018
H    1.924332    3.354480    0.522290
C   -3.831886   -0.279520   -0.974312
C   -4.457555    0.591901    0.113869
H   -4.156381    0.237128    1.109853
H   -5.550168    0.528145    0.048220
H   -4.194730    1.653373    0.031377
C   -4.336575    0.130900   -2.355463
H   -4.153145    1.193347   -2.557633
H   -5.417134   -0.040504   -2.435098
H   -3.844562   -0.459618   -3.140062
C   -4.257695   -1.718001   -0.688587
H   -4.045850   -2.401313   -1.519099
H   -5.341800   -1.737470   -0.530458
H   -3.779241   -2.105620    0.221508
C    0.515796   -3.234748   -0.722117
C   -0.585952   -4.178605   -0.236102
H   -0.737994   -4.132293    0.848461
H   -0.278786   -5.206224   -0.473568
H   -1.550699   -4.006680   -0.729249
C    0.752179   -3.459254   -2.214813
H   -0.179343   -3.375515   -2.788253
H    1.141824   -4.475524   -2.362001
H    1.482656   -2.756742   -2.632524
C    1.790593   -3.489547    0.081042
H    2.632976   -2.887043   -0.274790
H    2.065248   -4.547931   -0.023680
H    1.653540   -3.291560    1.153528
C   -0.460155   -0.411773    3.584871
C    0.315747   -1.654800    3.999880
H   -0.170828   -2.586716    3.695259
H    0.375233   -1.667829    5.092652
H    1.342885   -1.637017    3.608936
C    0.161340    0.802294    4.263762
H    1.175018    0.995640    3.886405
H    0.238079    0.592140    5.335175
H   -0.439249    1.711087    4.158875
C   -1.933696   -0.541136    3.910009
H   -2.495187    0.366131    3.660103
H   -2.026631   -0.700169    4.990210
H   -2.396471   -1.399603    3.409395
C    2.884239   -0.815404   -1.645369
C    2.679604    1.726608   -1.251697
H    0.765374   -0.110208    1.928956
H    4.129240   -0.108585    0.490876
C    3.373607   -0.099833    1.299862
O    2.159111    0.117910    0.939801
O    3.716317   -0.285978    2.473070
N    3.776630   -1.372652   -2.168881
N    3.492077    2.534040   -1.513861
O    0.778589    0.448255   -2.664225
H    1.531963    0.679401   -3.221804
82
4'Co Gsolv= -2289.814964 Hsolv= -2289.701243 E= -2290.44334564
Co   -1.528889    0.402681   -0.660858
P   -0.050881   -1.373100   -0.681850
P    0.335767    1.493388    0.098633
N    2.318401   -0.048390   -0.994757
N    0.460617   -0.606002    2.009289
C    1.499408   -1.040828   -1.665336
H    2.030037   -1.993057   -1.715516
H    1.212006   -0.762699   -2.690989
C    1.751386    1.282680   -1.104713
H    1.389898    1.521961   -2.119259
H    2.497783    2.037777   -0.848751
C    0.699400   -1.673832    1.000114
H    0.251247   -2.587287    1.387976
H    1.778607   -1.822948    0.887776
C    1.071681    0.691011    1.612827
H    2.139780    0.532893    1.435136
H    0.944862    1.378811    2.447399
C   -0.612753   -3.118004   -1.122499
C   -1.036047   -3.151072   -2.589095
H   -1.870667   -2.473090   -2.793793
H   -1.363456   -4.171293   -2.830753
H   -0.205575   -2.900580   -3.260958
C    0.518660   -4.127592   -0.912495
H    0.876971   -4.174577    0.122179
H    1.376709   -3.944485   -1.569991
H    0.127580   -5.123295   -1.161739
C   -1.796532   -3.480393   -0.224340
H   -1.535221   -3.491155    0.842509
H   -2.131364   -4.493166   -0.486487
H   -2.645501   -2.802220   -0.364052
C    3.798065   -0.130272   -1.227442
C    4.263479   -1.578966   -1.097505
H    3.874805   -2.043492   -0.180245
H    5.357827   -1.592419   -1.041986
H    3.983293   -2.200504   -1.955712
C    4.170202    0.401622   -2.609556
H    3.616634   -0.129578   -3.395269
H    5.241023    0.256600   -2.798645
H    3.959514    1.474211   -2.703741
C    4.516319    0.661860   -0.135585
H    4.245411    1.723729   -0.107828
H    5.597578    0.616143   -0.311166
H    4.318290    0.227978    0.854854
C    0.320804    3.299624    0.639713
C    1.706082    3.721712    1.134841
H    2.076512    3.116274    1.970436
H    1.631510    4.756599    1.495452
H    2.457709    3.711176    0.337062
C   -0.070147    4.182467   -0.542310
H    0.623434    4.071570   -1.385470
H   -0.032068    5.230315   -0.215473
H   -1.085926    3.975211   -0.892716
C   -0.701509    3.452980    1.766327
H   -1.706035    3.143839    1.456923
H   -0.747905    4.513704    2.047512
H   -0.429150    2.890944    2.668985
C    0.808168   -1.025349    3.471013
C    0.255331    0.057146    4.390742
H    0.829089    0.988822    4.358195
H    0.308088   -0.312286    5.419817
H   -0.797760    0.275241    4.166061
C    0.081530   -2.332520    3.758735
H   -0.975044   -2.280316    3.460473
H    0.114785   -2.509557    4.838432
H    0.550935   -3.196633    3.277686
C    2.307867   -1.178820    3.626874
H    2.725528   -1.917706    2.932660
H    2.505120   -1.534270    4.644467
H    2.838468   -0.228542    3.498847
C   -2.717767    1.868252   -0.510769
C   -3.007643   -0.529100   -1.399032
H   -0.575541   -0.455882    2.018331
H   -4.029267   -0.339666    0.949752
C   -3.206448   -0.415663    1.687917
O   -2.038796   -0.100690    1.266061
O   -3.454579   -0.782949    2.845350
N   -3.551663    2.686827   -0.387078
N   -3.972493   -1.005994   -1.870773
C   -1.148732    0.854738   -2.484684
O   -0.892036    0.058441   -3.376474
O   -1.228919    2.170043   -2.789208
H   -1.038101    2.266274   -3.742012
82
4Co Gsolv= -2289.794078 Hsolv= -2289.680423 E= -2290.42212482
Co   -1.653170   -0.018685   -0.536041
P    0.136420   -1.463107   -0.432880
P   -0.006493    1.527378   -0.197840
N    2.135951    0.209570   -1.260716
N    0.798839   -0.153796    2.013157
C    1.415629   -0.966200   -1.705258
H    2.093729   -1.814997   -1.803098
H    0.915781   -0.837995   -2.680675
C    1.358740    1.416839   -1.463759
H    0.910315    1.488437   -2.467115
H    1.983491    2.301014   -1.318704
C    1.132577   -1.304818    1.131820
H    0.945298   -2.206218    1.714134
H    2.194221   -1.253954    0.869339
C    0.965175    1.170151    1.350893
H    2.023829    1.289684    1.100215
H    0.687105    1.925903    2.084327
C   -0.036902   -3.340284   -0.539902
C   -0.658874   -3.711576   -1.883490
H   -1.674370   -3.317288   -1.992435
H   -0.711839   -4.806775   -1.945343
H   -0.053964   -3.360371   -2.729106
C    1.335913   -4.009761   -0.428163
H    1.872783   -3.760088    0.494488
H    1.986752   -3.786647   -1.281605
H    1.174368   -5.096137   -0.422367
C   -0.932132   -3.820579    0.602730
H   -0.479732   -3.668176    1.591050
H   -1.089540   -4.900826    0.482517
H   -1.914408   -3.336676    0.594299
C    3.580015    0.302269   -1.657611
C    4.287810   -1.016470   -1.350411
H    4.085350   -1.349434   -0.322964
H    5.368689   -0.864681   -1.445474
H    4.022000   -1.824441   -2.041750
C    3.721598    0.626185   -3.142383
H    3.207840   -0.124488   -3.757572
H    4.779123    0.630400   -3.433533
H    3.307506    1.613336   -3.382636
C    4.258560    1.374931   -0.807854
H    3.858241    2.382664   -0.967640
H    5.323395    1.414591   -1.064391
H    4.177449    1.133822    0.261104
C   -0.398462    3.353195    0.056416
C    0.869396    4.131283    0.417449
H    1.333264    3.801562    1.353876
H    0.586562    5.183665    0.553688
H    1.625218    4.100254   -0.375988
C   -0.975665    3.930256   -1.234214
H   -0.262309    3.864850   -2.065305
H   -1.192799    4.993476   -1.065908
H   -1.907065    3.438744   -1.530936
C   -1.418484    3.471847    1.189339
H   -2.362476    2.971229    0.948160
H   -1.634841    4.536878    1.347311
H   -1.050516    3.070893    2.143646
C    1.555776   -0.199312    3.395249
C    0.882043    0.819069    4.305577
H    1.093998    1.855396    4.023913
H    1.276035    0.679349    5.317452
H   -0.204379    0.670644    4.343662
C    1.386827   -1.593656    3.982994
H    0.340096   -1.920365    3.982360
H    1.722994   -1.555786    5.024042
H    2.001864   -2.343131    3.474125
C    3.026170    0.119807    3.201674
H    3.508029   -0.545944    2.475487
H    3.523066   -0.035582    4.165927
H    3.200376    1.161169    2.910943
C   -3.100636    1.184095   -0.696456
C   -2.979157   -1.375982   -0.607580
H   -0.201794   -0.295103    2.289161
N   -4.067407    1.841196   -0.811946
N   -3.880591   -2.128491   -0.634289
H   -2.107482    0.337842    1.275338
O   -3.779510    0.077738    2.369667
O   -1.797072   -0.913473    2.836750
C   -1.590343    0.024274   -2.436740
O   -1.711878   -0.944615   -3.159716
O   -1.423964    1.253944   -2.947548
H   -1.398701    1.180025   -3.921246
C   -2.586243   -0.193632    2.185090
78
5Co Gsolv= -2100.560534 Hsolv= -2100.449319 E= -2101.16359084
Co    1.245647    1.272606    0.069511
P   -1.051215    1.138656   -0.191879
P    1.132308   -0.995756   -0.174106
N   -1.239707   -1.236663   -1.520931
N   -0.634058   -0.597589    1.990399
C   -1.584094    0.158312   -1.685237
H   -2.666441    0.278739   -1.746135
H   -1.142465    0.627272   -2.578634
C    0.177193   -1.466980   -1.707846
H    0.606472   -0.913409   -2.561779
H    0.374836   -2.526348   -1.884403
C   -1.707865    0.071779    1.186767
H   -2.288550    0.698964    1.862083
H   -2.356523   -0.708301    0.774688
C    0.051081   -1.658412    1.185935
H   -0.718248   -2.310237    0.760731
H    0.680885   -2.237643    1.859628
C   -2.175025    2.646292   -0.102065
C   -1.809348    3.604247   -1.233760
H   -0.787773    3.987949   -1.139800
H   -2.496168    4.460319   -1.193363
H   -1.920887    3.135588   -2.219362
C   -3.639466    2.227817   -0.253449
H   -3.942630    1.443129    0.451171
H   -3.873430    1.892176   -1.270114
H   -4.264495    3.107806   -0.050409
C   -1.977472    3.327856    1.251668
H   -2.391215    2.742193    2.081855
H   -2.513799    4.285890    1.235630
H   -0.924079    3.539330    1.466118
C   -2.146055   -2.242737   -2.166399
C   -3.604245   -1.873979   -1.904251
H   -3.778673   -1.660372   -0.840610
H   -4.235379   -2.725462   -2.182085
H   -3.947285   -1.019407   -2.498559
C   -1.901756   -2.312408   -3.671684
H   -2.025056   -1.322956   -4.131834
H   -2.619889   -2.993703   -4.144210
H   -0.894560   -2.679312   -3.904741
C   -1.911574   -3.603469   -1.514337
H   -0.882370   -3.967391   -1.611860
H   -2.559008   -4.348222   -1.991626
H   -2.167738   -3.568452   -0.445981
C    2.627323   -2.134188   -0.081401
C    2.197967   -3.584982   -0.312008
H    1.382775   -3.903688    0.349830
H    3.062071   -4.227599   -0.096080
H    1.903668   -3.776539   -1.350005
C    3.618325   -1.718960   -1.165069
H    3.164834   -1.729548   -2.164853
H    4.447524   -2.438775   -1.168758
H    4.035530   -0.723790   -0.978589
C    3.270782   -2.013802    1.300855
H    3.451828   -0.974994    1.597048
H    4.242179   -2.524986    1.271284
H    2.676175   -2.501823    2.082627
C   -1.116324   -1.092991    3.404069
C    0.108641   -1.617925    4.139450
H    0.447995   -2.592455    3.774886
H   -0.161776   -1.748937    5.191791
H    0.942420   -0.904005    4.095643
C   -1.657042    0.122457    4.143153
H   -0.951289    0.963155    4.103500
H   -1.787546   -0.153038    5.194170
H   -2.633403    0.454207    3.777144
C   -2.171766   -2.163628    3.231715
H   -3.061511   -1.790418    2.712681
H   -2.483404   -2.485154    4.231627
H   -1.787967   -3.045067    2.706307
C    3.071705    1.308744    0.561190
C    1.304499    3.145767    0.312099
H    0.071009    0.118657    2.229294
N    4.175374    1.435615    0.943051
N    1.451928    4.300838    0.469297
C    1.604637    1.602297   -1.745157
O    0.772189    2.064113   -2.498350
O    2.846542    1.313940   -2.147263
H    2.919143    1.536315   -3.096201
80
6Co Gsolv= -2101.717636 Hsolv= -2101.609859 E= -2102.34308801
Co    1.807546   -0.076041    0.513955
P    0.226050    1.512659   -0.040451
P    0.096145   -1.484505   -0.073988
N   -1.275953    0.097137   -1.830640
N   -1.496629    0.063838    1.732773
C   -0.444318    1.281184   -1.764098
H   -1.040244    2.174654   -1.957771
H    0.398012    1.281251   -2.472975
C   -0.486086   -1.118637   -1.810948
H    0.389300   -1.089363   -2.480606
H   -1.091963   -1.973677   -2.120838
C   -1.341148    1.329186    0.956705
H   -1.356989    2.145041    1.677949
H   -2.199687    1.424222    0.283173
C   -1.477949   -1.145813    0.863905
H   -2.286988   -1.043430    0.134335
H   -1.672379   -2.005383    1.502944
C    0.566833    3.355001    0.174680
C    1.678403    3.780939   -0.781441
H    2.620128    3.259193   -0.584589
H    1.853032    4.855840   -0.640005
H    1.401518    3.624202   -1.831088
C   -0.691057    4.169617   -0.139244
H   -1.534911    3.947353    0.523772
H   -1.023134    4.055883   -1.177852
H   -0.442096    5.229318    0.005379
C    0.992969    3.603513    1.620744
H    0.213593    3.337207    2.346820
H    1.192915    4.676581    1.740391
H    1.908979    3.062956    1.881939
C   -2.392799    0.114187   -2.833659
C   -3.130414    1.449602   -2.767339
H   -3.381103    1.717419   -1.731262
H   -4.068354    1.359402   -3.326350
H   -2.570055    2.274508   -3.222016
C   -1.861680   -0.104466   -4.247846
H   -1.100896    0.646671   -4.498453
H   -2.674552   -0.015550   -4.978766
H   -1.417322   -1.100372   -4.367687
C   -3.403372   -0.968365   -2.460297
H   -2.983218   -1.980815   -2.448464
H   -4.215916   -0.970225   -3.196061
H   -3.842778   -0.763024   -1.474064
C    0.214084   -3.354748    0.127457
C   -1.114902   -4.012685   -0.254832
H   -1.961306   -3.695839    0.364762
H   -0.999575   -5.094780   -0.108091
H   -1.374327   -3.855614   -1.308168
C    1.308081   -3.903959   -0.783183
H    1.100301   -3.698845   -1.840846
H    1.340999   -4.994115   -0.656275
H    2.295496   -3.505189   -0.534218
C    0.542132   -3.650841    1.590317
H    1.512262   -3.236832    1.885279
H    0.589098   -4.740208    1.719579
H   -0.220257   -3.274333    2.285916
C   -2.728038    0.073425    2.722728
C   -2.557431   -1.120687    3.650425
H   -2.726492   -2.082671    3.156979
H   -3.305343   -1.035748    4.445260
H   -1.566782   -1.125946    4.123750
C   -2.650174    1.355434    3.535591
H   -1.648843    1.506206    3.960464
H   -3.355349    1.265286    4.367704
H   -2.940418    2.241633    2.962696
C   -4.019327   -0.010442    1.936181
H   -4.120001    0.798552    1.203406
H   -4.843688    0.091137    2.650746
H   -4.139830   -0.974202    1.430350
C    3.062932   -1.425238    0.964217
C    3.222486    1.133972    0.895117
N    3.900356   -2.178068    1.294674
N    4.163233    1.791144    1.141132
C    2.513211   -0.070596   -1.280566
O    2.687303    0.926133   -1.958383
O    2.858339   -1.278944   -1.758958
H    3.222874   -1.154665   -2.656944
H    1.484751    0.358655    2.154434
H    1.421339   -0.447688    2.156970
H   -0.693274    0.002794    2.373658
83
7''Co-NH2 Gsolv= -2157.755141 Hsolv= -2157.642765 E= -2158.40738122
Co   -1.381976    0.211323   -1.163937
P    0.002785   -1.472691   -0.426221
P    0.375818    1.497351   -0.381547
N    2.444002   -0.253449   -0.661994
N    0.039635   -0.002504    1.996606
C    1.682532   -1.345639   -1.229319
H    2.182836   -2.296158   -1.043401
H    1.531500   -1.256190   -2.317650
C    1.984652    1.021869   -1.178252
H    1.818003    1.015108   -2.267402
H    2.704523    1.809579   -0.947179
C    0.439650   -1.301550    1.376086
H   -0.088296   -2.091583    1.910602
H    1.519424   -1.436474    1.503983
C    0.768339    1.163489    1.410149
H    1.844137    0.990437    1.516456
H    0.485911    2.043292    1.988319
C   -0.422494   -3.303261   -0.572902
C   -0.494391   -3.631231   -2.064247
H   -1.248811   -3.027320   -2.582845
H   -0.776504   -4.686671   -2.177516
H    0.471366   -3.493547   -2.566177
C    0.646874   -4.172661    0.092136
H    0.716831   -4.004715    1.173354
H    1.644704   -4.047310   -0.343921
H    0.362940   -5.223903   -0.052540
C   -1.766860   -3.583824    0.092541
H   -1.747726   -3.375166    1.170885
H   -1.995860   -4.651440   -0.028426
H   -2.582539   -3.011645   -0.361486
C    3.930256   -0.420062   -0.600960
C    4.278308   -1.815553   -0.086528
H    3.702686   -2.065866    0.815537
H    5.341609   -1.837573    0.177205
H    4.122579   -2.601935   -0.834273
C    4.569195   -0.213229   -1.972125
H    4.129029   -0.893963   -2.713352
H    5.646062   -0.417997   -1.928193
H    4.442196    0.815760   -2.330522
C    4.489430    0.576928    0.412986
H    4.280648    1.623445    0.161121
H    5.579604    0.472201    0.462951
H    4.083103    0.375406    1.414301
C    0.324472    3.373391   -0.443539
C    1.567120    3.991415    0.199216
H    1.690802    3.712913    1.252709
H    1.458840    5.084154    0.164738
H    2.490174    3.742753   -0.337025
C    0.261350    3.778607   -1.915517
H    1.159936    3.467560   -2.463325
H    0.199044    4.873559   -1.977674
H   -0.617932    3.363639   -2.421979
C   -0.921987    3.853425    0.296255
H   -1.842859    3.466734   -0.154073
H   -0.960743    4.949981    0.243360
H   -0.910891    3.579119    1.360069
C    0.063464   -0.020500    3.557969
C   -0.574539    1.278052    4.036723
H    0.067322    2.153116    3.894776
H   -0.756470    1.188994    5.112435
H   -1.542350    1.456392    3.548095
C   -0.796477   -1.190709    4.018000
H   -1.771528   -1.197614    3.510624
H   -0.980721   -1.074606    5.090645
H   -0.309448   -2.161423    3.880341
C    1.489437   -0.153279    4.052807
H    1.969274   -1.072424    3.697432
H    1.462108   -0.197186    5.147348
H    2.108689    0.706323    3.772776
C   -2.469235    1.631326   -1.809095
C   -2.735522   -0.926385   -1.836800
H   -0.963336    0.148744    1.749754
N   -3.229143    2.420775   -2.235999
N   -3.591552   -1.550279   -2.347741
H   -4.194511   -0.332192    0.332993
C   -3.484856   -0.354671    1.188498
O   -2.300798    0.479596    0.675110
O   -3.934255    0.131298    2.320878
H   -3.003547   -1.357103    1.229901
H   -2.598878    1.402901    0.738461
N   -0.526521    0.137888   -2.895037
H   -0.541005   -0.842095   -3.192429
H   -1.194441    0.566498   -3.540216
83
7Co-NH2 Gsolv= -2157.752841 Hsolv= -2157.640657 E= -2158.40333251
Co   -1.697655    0.242592   -0.829565
P   -0.201560   -1.422525   -0.479781
P    0.170323    1.512282   -0.379887
N    2.122381   -0.186771   -1.219755
N    0.608875   -0.077258    1.961590
C    1.250007   -1.266085   -1.636322
H    1.778874   -2.218838   -1.599709
H    0.856044   -1.140934   -2.658847
C    1.542213    1.098662   -1.565394
H    1.122064    1.127690   -2.583009
H    2.288167    1.890425   -1.475944
C    0.634588   -1.350138    1.179663
H    0.132667   -2.096058    1.799699
H    1.677222   -1.652723    1.034380
C    1.032521    1.150652    1.227862
H    2.108504    1.100262    1.034472
H    0.825744    1.987668    1.896555
C   -0.672781   -3.244100   -0.583190
C   -1.084657   -3.517625   -2.029944
H   -1.911875   -2.873637   -2.352391
H   -1.425481   -4.559054   -2.105935
H   -0.248744   -3.393727   -2.729444
C    0.500170   -4.150639   -0.202882
H    0.803537   -4.032317    0.844303
H    1.382880   -4.010825   -0.837849
H    0.173689   -5.191895   -0.328250
C   -1.840521   -3.531930    0.355974
H   -1.582856   -3.356933    1.408724
H   -2.107179   -4.593344    0.260614
H   -2.726985   -2.939961    0.109560
C    3.573639   -0.352072   -1.553697
C    4.053373   -1.721109   -1.071595
H    3.740204   -1.906895   -0.034207
H    5.148519   -1.744766   -1.101409
H    3.703343   -2.549130   -1.698652
C    3.818164   -0.218532   -3.054653
H    3.220137   -0.946922   -3.618041
H    4.874040   -0.403133   -3.287875
H    3.568222    0.787029   -3.416183
C    4.385497    0.692215   -0.789198
H    4.147710    1.725558   -1.066370
H    5.450004    0.544468   -1.004838
H    4.243204    0.581121    0.294610
C    0.077291    3.390314   -0.354634
C    1.435268    4.025372   -0.048981
H    1.846865    3.718614    0.920020
H    1.295604    5.114504   -0.009886
H    2.182254    3.825771   -0.825817
C   -0.380966    3.841802   -1.741125
H    0.341380    3.562906   -2.518873
H   -0.464722    4.937072   -1.744840
H   -1.359559    3.430302   -2.011096
C   -0.925713    3.816404    0.716696
H   -1.901825    3.332903    0.597196
H   -1.077118    4.901993    0.642906
H   -0.559058    3.608265    1.730166
C    1.377875   -0.236819    3.322682
C    1.163141    1.031559    4.139366
H    1.704654    1.893397    3.737386
H    1.555325    0.848675    5.145012
H    0.100701    1.282928    4.233747
C    0.763474   -1.418076    4.062560
H   -0.331115   -1.346395    4.105051
H    1.138391   -1.403978    5.090927
H    1.044422   -2.383485    3.629823
C    2.859762   -0.464284    3.083297
H    3.069015   -1.379422    2.518422
H    3.332822   -0.577226    4.065476
H    3.343805    0.384076    2.586755
C   -2.908869    1.686039   -1.019358
C   -3.188222   -0.841204   -1.203799
H   -0.391050    0.119953    2.270791
N   -3.755831    2.491063   -1.152910
N   -4.178896   -1.420151   -1.462716
H   -2.173046    0.145927    0.808121
C   -2.718443    0.296284    1.871512
O   -3.280481   -0.970789    2.153860
O   -1.852916    0.741922    2.740836
H   -3.572094    0.951194    1.611417
H   -2.567074   -1.519897    2.517572
N   -1.286609    0.321862   -2.720969
H   -1.385008   -0.636757   -3.069969
H   -2.093136    0.788784   -3.144302
84
7''Co Gsolv= -2290.945399 Hsolv= -2290.830501 E= -2291.59540413
Co   -1.466213    0.376941   -0.815067
P   -0.008540   -1.409032   -0.608831
P    0.350563    1.526441   -0.001759
N    2.389430   -0.097472   -0.814355
N    0.287558   -0.455407    2.049926
C    1.594834   -1.082016   -1.517123
H    2.118580   -2.037354   -1.554776
H    1.356068   -0.798949   -2.555181
C    1.881993    1.242965   -1.028444
H    1.644504    1.458120   -2.084244
H    2.614655    1.986491   -0.705467
C    0.617484   -1.585582    1.136994
H    0.154654   -2.480483    1.552057
H    1.704684   -1.715140    1.115824
C    0.922416    0.826102    1.630811
H    2.005974    0.679921    1.587192
H    0.688173    1.564150    2.396777
C   -0.443653   -3.206264   -1.015140
C   -0.713041   -3.328354   -2.512834
H   -1.574492   -2.729297   -2.825035
H   -0.935003   -4.380774   -2.735177
H    0.155528   -3.037808   -3.116734
C    0.717060   -4.133274   -0.640548
H    0.956457   -4.120205    0.428940
H    1.633941   -3.926215   -1.204769
H    0.413665   -5.159308   -0.888342
C   -1.688498   -3.620764   -0.234256
H   -1.543999   -3.570310    0.853266
H   -1.916210   -4.666303   -0.482513
H   -2.560604   -3.014785   -0.500850
C    3.880507   -0.234432   -0.891063
C    4.283133   -1.695855   -0.706341
H    3.791994   -2.141554    0.169875
H    5.365364   -1.741786   -0.541136
H    4.070945   -2.316167   -1.584861
C    4.411041    0.270382   -2.230765
H    3.928353   -0.258516   -3.063567
H    5.491513    0.096132   -2.304251
H    4.238466    1.346050   -2.359263
C    4.501647    0.544920    0.267266
H    4.263342    1.615155    0.257195
H    5.593616    0.462650    0.215202
H    4.177369    0.126798    1.230757
C    0.303625    3.369097    0.403828
C    1.628364    3.815310    1.027186
H    1.890567    3.270532    1.941598
H    1.527808    4.874247    1.300771
H    2.466766    3.743306    0.324778
C    0.072150    4.165620   -0.876976
H    0.865635    3.997343   -1.615905
H    0.079163    5.233738   -0.621274
H   -0.893087    3.935674   -1.338304
C   -0.839228    3.622958    1.384924
H   -1.809916    3.328700    0.969953
H   -0.880062    4.700054    1.595505
H   -0.699280    3.109944    2.345858
C    0.516254   -0.786311    3.560633
C   -0.059967    0.368357    4.370721
H    0.552241    1.274718    4.328572
H   -0.096815    0.058519    5.419815
H   -1.084802    0.608511    4.056539
C   -0.271165   -2.051917    3.874928
H   -1.302542   -1.988869    3.498792
H   -0.320542   -2.158349    4.963172
H    0.202714   -2.959177    3.486965
C    1.995399   -0.968929    3.835083
H    2.435176   -1.780891    3.244438
H    2.107964   -1.233927    4.892357
H    2.566853   -0.049734    3.664508
C   -2.636590    1.855226   -0.984268
C   -2.905051   -0.657032   -1.494420
H   -0.741012   -0.296171    1.966947
N   -3.456866    2.692465   -1.067386
N   -3.832353   -1.210560   -1.956640
H   -4.165812   -0.363443    0.893813
C   -3.357284   -0.659493    1.597089
O   -2.178756    0.229031    1.149086
O   -3.607113   -0.478051    2.870707
H   -2.966059   -1.656776    1.299278
H   -2.420125    1.121104    1.450765
C   -0.946184    0.631598   -2.640226
O   -0.829653   -0.242225   -3.485229
O   -0.725333    1.917108   -2.991167
H   -0.473963    1.927938   -3.934554
84
7'Co Gsolv= -2290.968537 Hsolv= -2290.851428 E= -2291.61530846
Co   -1.480420    0.151675   -0.738269
P    0.123010   -1.479716   -0.417584
P    0.268390    1.508737   -0.140493
N    2.403272   -0.042248   -0.876889
N    0.409321   -0.221064    2.092436
C    1.674763   -1.174569   -1.412811
H    2.271196   -2.083124   -1.322469
H    1.397081   -1.062338   -2.473089
C    1.767503    1.216602   -1.216090
H    1.457203    1.276850   -2.273356
H    2.453212    2.048100   -1.037001
C    0.829041   -1.411206    1.307024
H    0.474004   -2.294117    1.836544
H    1.922996   -1.443145    1.250351
C    0.959471    1.038070    1.526029
H    2.047642    0.950137    1.443797
H    0.717953    1.844256    2.217720
C   -0.231643   -3.327107   -0.578315
C   -0.577340   -3.651467   -2.029134
H   -1.469956   -3.115762   -2.368440
H   -0.780273   -4.728462   -2.103707
H    0.251276   -3.421543   -2.710460
C    0.989461   -4.151467   -0.163338
H    1.289916   -3.989048    0.878069
H    1.859741   -3.978480   -0.807534
H    0.724630   -5.213197   -0.258972
C   -1.414587   -3.674137    0.324075
H   -1.231414   -3.437590    1.381444
H   -1.597181   -4.755337    0.258959
H   -2.328283   -3.159887    0.007848
C    3.894751   -0.059178   -1.018263
C    4.438891   -1.445821   -0.681223
H    4.021260   -1.823152    0.262628
H    5.525618   -1.375365   -0.559968
H    4.255853   -2.183649   -1.470939
C    4.320330    0.319008   -2.434916
H    3.847821   -0.342497   -3.173409
H    5.407351    0.222129   -2.546156
H    4.053748    1.354849   -2.678643
C    4.491669    0.908816    0.002163
H    4.150650    1.943424   -0.122844
H    5.583174    0.918045   -0.100256
H    4.250236    0.586337    1.025094
C    0.108100    3.377587    0.068318
C    1.424992    3.976267    0.568089
H    1.772165    3.546172    1.514521
H    1.259366    5.047911    0.743683
H    2.231264    3.891900   -0.169792
C   -0.240774    4.016553   -1.273172
H    0.520750    3.812476   -2.036539
H   -0.286148    5.105143   -1.133603
H   -1.213386    3.683953   -1.648702
C   -1.000861    3.658337    1.082376
H   -1.963417    3.243497    0.764455
H   -1.117392    4.746726    1.173907
H   -0.770111    3.270708    2.083300
C    0.637618   -0.358973    3.619664
C   -0.072036    0.808813    4.295502
H    0.428846    1.769636    4.139440
H   -0.077717    0.626102    5.374912
H   -1.115352    0.889555    3.962425
C   -0.019700   -1.655015    4.078440
H   -1.048711   -1.739805    3.702171
H   -0.063308   -1.645472    5.172139
H    0.543568   -2.548240    3.789629
C    2.122463   -0.358532    3.927697
H    2.649865   -1.176654    3.422693
H    2.247566   -0.501875    5.006801
H    2.601084    0.590798    3.662477
C   -2.742106    1.541678   -0.973281
C   -2.871756   -1.016604   -1.273172
H   -0.651867   -0.149501    1.948687
N   -3.594722    2.339391   -1.109627
N   -3.785539   -1.657579   -1.642252
H   -2.927823   -0.769137    2.811698
C   -3.076352   -0.608777    1.725010
O   -4.314399    0.077365    1.535706
O   -2.003845    0.076989    1.228064
H   -3.239338   -1.590955    1.251198
H   -4.201052    0.968444    1.896693
C   -1.048939    0.263743   -2.615286
O   -0.822926   -0.678410   -3.365177
O   -1.036029    1.512608   -3.144600
H   -0.820439    1.426996   -4.092955
84
7Co Gsolv= -2290.944687 Hsolv= -2290.829309 E= -2291.59136827
Co   -1.726840    0.253098   -0.317357
P   -0.106133   -1.309994   -0.733201
P    0.100923    1.505332    0.181291
N    1.969121    0.314812   -1.431947
N    1.096573   -0.666527    1.816200
C    1.131835   -0.727701   -1.998332
H    1.734758   -1.604819   -2.240027
H    0.596239   -0.424041   -2.910523
C    1.239891    1.564089   -1.297377
H    0.645107    1.823448   -2.189952
H    1.933241    2.390969   -1.129648
C    1.054057   -1.631848    0.686769
H    0.745581   -2.582721    1.122738
H    2.059543   -1.741580    0.266468
C    1.244896    0.766230    1.449263
H    2.267343    0.945993    1.101800
H    1.078595    1.329611    2.368108
C   -0.552505   -3.083874   -1.192706
C   -1.246641   -3.085474   -2.553147
H   -2.162903   -2.485794   -2.557467
H   -1.519304   -4.120583   -2.798984
H   -0.585524   -2.717799   -3.348023
C    0.700298   -3.959916   -1.278958
H    1.220123   -4.069825   -0.320323
H    1.419492   -3.603146   -2.026166
H    0.383945   -4.964835   -1.589234
C   -1.487351   -3.637553   -0.117302
H   -1.022934   -3.658759    0.877509
H   -1.741814   -4.673478   -0.379449
H   -2.421386   -3.070317   -0.052227
C    3.339561    0.450555   -2.031872
C    3.998692   -0.924779   -2.124836
H    3.903328   -1.480095   -1.181239
H    5.066793   -0.790970   -2.329216
H    3.596380   -1.539380   -2.938385
C    3.277102    1.078006   -3.422431
H    2.625164    0.496482   -4.087558
H    4.276884    1.102252   -3.872834
H    2.905064    2.109430   -3.387398
C    4.206443    1.299228   -1.103237
H    3.830509    2.318666   -0.959482
H    5.209660    1.391889   -1.535326
H    4.306594    0.825490   -0.117121
C   -0.019483    3.267790    0.849027
C    1.371529    3.835850    1.140021
H    1.915827    3.277404    1.910124
H    1.240326    4.858688    1.518027
H    2.001855    3.901718    0.245490
C   -0.704645    4.147118   -0.193603
H   -0.142783    4.180240   -1.135857
H   -0.754267    5.171624    0.198912
H   -1.726274    3.817391   -0.406615
C   -0.839505    3.249096    2.138820
H   -1.854884    2.873665    1.976468
H   -0.918902    4.279581    2.510659
H   -0.371577    2.654436    2.934556
C    2.153663   -1.090238    2.899503
C    1.969385   -0.180893    4.107845
H    2.323857    0.839315    3.929113
H    2.567403   -0.589228    4.929008
H    0.924681   -0.146775    4.439242
C    1.864261   -2.531416    3.300231
H    0.811979   -2.680831    3.569266
H    2.470938   -2.760893    4.182087
H    2.144200   -3.249501    2.522198
C    3.565052   -0.968827    2.354945
H    3.740275   -1.599183    1.476012
H    4.246330   -1.314504    3.140814
H    3.843922    0.064057    2.120419
C   -3.023169    1.520931    0.201448
C   -3.208217   -0.828297   -0.768151
H    0.163746   -0.773652    2.327510
N   -3.911587    2.208661    0.546312
N   -4.195700   -1.402512   -1.044751
H   -1.887149   -0.348182    1.299063
C   -2.208894   -0.509491    2.452615
O   -3.425318   -1.221352    2.402683
O   -1.226788   -1.102196    3.080876
H   -2.479232    0.514916    2.774367
H   -3.209581   -2.143644    2.190759
C   -1.809488    0.841509   -2.144887
O   -2.101599    2.146248   -2.319014
H   -2.146463    2.315355   -3.279988
O   -1.666460    0.120625   -3.118666
84
8Co Gsolv= -2290.954848 Hsolv= -2290.840937 E= -2291.60586740
Co   -1.870206    0.005568   -0.025440
P   -0.087201   -1.408009   -0.421207
P   -0.127758    1.507406   -0.003629
N    1.653406    0.292968   -1.694950
N    1.405313   -0.244891    1.751619
C    0.796143   -0.844568   -1.970859
H    1.394137   -1.695229   -2.299944
H    0.052916   -0.653122   -2.763867
C    0.868069    1.509289   -1.576961
H    0.181911    1.668471   -2.424420
H    1.527300    2.377615   -1.514678
C    1.306534   -1.353406    0.804398
H    1.183051   -2.268513    1.393190
H    2.213795   -1.472152    0.189022
C    1.188264    1.114563    1.252190
H    2.099797    1.546712    0.807041
H    0.925856    1.733437    2.117680
C   -0.276652   -3.282891   -0.641893
C   -1.153405   -3.556884   -1.860723
H   -2.160943   -3.145238   -1.743491
H   -1.243373   -4.644648   -1.984488
H   -0.718075   -3.154137   -2.783977
C    1.088407   -3.947396   -0.849736
H    1.746796   -3.857702    0.021938
H    1.625367   -3.574747   -1.730152
H    0.912616   -5.019591   -1.011270
C   -0.928311   -3.885991    0.600555
H   -0.321514   -3.745654    1.504534
H   -1.030890   -4.968442    0.443228
H   -1.928851   -3.479365    0.779609
C    2.868914    0.408928   -2.565834
C    3.648500   -0.905370   -2.526514
H    3.802953   -1.244065   -1.492322
H    4.633201   -0.749644   -2.981222
H    3.166790   -1.711704   -3.091488
C    2.499022    0.742930   -4.009299
H    1.828283   -0.014486   -4.435521
H    3.400225    0.776592   -4.633934
H    2.008069    1.721267   -4.085479
C    3.789558    1.489364   -2.000169
H    3.369840    2.499850   -2.062069
H    4.721395    1.502267   -2.577110
H    4.042571    1.278835   -0.952260
C   -0.422750    3.337357    0.380576
C    0.903156    4.084859    0.551901
H    1.473506    3.748359    1.425008
H    0.669250    5.146516    0.709617
H    1.550263    4.024578   -0.331444
C   -1.199366    3.969474   -0.772073
H   -0.646213    3.925245   -1.718527
H   -1.364293    5.029534   -0.535833
H   -2.178744    3.502502   -0.916760
C   -1.230239    3.461165    1.671846
H   -2.213008    2.985094    1.590517
H   -1.393086    4.528470    1.875032
H   -0.707624    3.041060    2.540286
C    2.695468   -0.326226    2.553700
C    2.659305    0.718550    3.668841
H    2.733441    1.743909    3.289133
H    3.520499    0.558428    4.327045
H    1.752672    0.637367    4.281049
C    2.802912   -1.709572    3.196309
H    1.892301   -1.982512    3.743941
H    3.631605   -1.699545    3.912904
H    3.020263   -2.498313    2.466855
C    3.947337   -0.087419    1.706785
H    4.042278   -0.802599    0.880238
H    4.829669   -0.211908    2.345910
H    3.989056    0.928525    1.296416
C   -3.304444    1.235505    0.147005
C   -3.199494   -1.349744    0.133717
H    0.265880   -0.584709    3.141273
N   -4.261486    1.905431    0.275310
N   -4.088422   -2.102266    0.291504
H   -2.462436   -1.119636    3.629920
C   -1.583928   -1.002933    2.987827
O   -1.780425    0.066073    2.072620
O   -0.475654   -0.739949    3.788016
H   -1.446632   -1.901709    2.373824
H   -2.320163    0.767505    2.467062
C   -2.245578    0.111487   -1.895053
O   -2.621333   -0.800077   -2.614993
O   -2.129591    1.353334   -2.413830
H   -2.361957    1.305780   -3.360708
80
9Co Gsolv= -2176.522160 Hsolv= -2176.411924 E= -2177.13958565
Co    1.780828    0.034691    0.064235
P    0.042923    1.519083   -0.190058
P    0.087461   -1.484616   -0.175427
N   -1.728530   -0.010495   -1.603580
N   -1.034193    0.011743    1.926538
C   -0.963938    1.214525   -1.732022
H   -1.634520    2.069460   -1.826788
H   -0.285612    1.227041   -2.600588
C   -0.890398   -1.187089   -1.739233
H   -0.184459   -1.123669   -2.585398
H   -1.506905   -2.073596   -1.903954
C   -1.253264    1.240074    1.121055
H   -1.214854    2.092616    1.798253
H   -2.242917    1.201810    0.651294
C   -1.233370   -1.212662    1.110848
H   -2.208284   -1.166556    0.614925
H   -1.216562   -2.069171    1.783618
C    0.270518    3.387098   -0.069590
C    1.149271    3.868874   -1.220629
H    2.150657    3.427660   -1.186014
H    1.258019    4.959008   -1.140080
H    0.701825    3.651450   -2.198601
C   -1.080103    4.103658   -0.144885
H   -1.786855    3.785568    0.630464
H   -1.563427    3.990785   -1.122638
H   -0.899657    5.176947    0.003860
C    0.942738    3.701881    1.266306
H    0.322367    3.424968    2.128633
H    1.112887    4.785589    1.322723
H    1.913467    3.204664    1.366283
C   -3.035338   -0.074189   -2.333797
C   -3.801935    1.233287   -2.146819
H   -3.832654    1.531142   -1.089415
H   -4.833921    1.087005   -2.484791
H   -3.390047    2.061323   -2.735143
C   -2.823769   -0.327680   -3.824762
H   -2.158865    0.431566   -4.258202
H   -3.779993   -0.280118   -4.360239
H   -2.387131   -1.316465   -4.012293
C   -3.890756   -1.178596   -1.714082
H   -3.428433   -2.171817   -1.757797
H   -4.841497   -1.246360   -2.255942
H   -4.116099   -0.948383   -0.663146
C    0.330131   -3.350534   -0.035484
C   -1.013030   -4.074851   -0.158743
H   -1.759973   -3.741479    0.571194
H   -0.836396   -5.143308    0.025347
H   -1.444507   -3.987961   -1.162770
C    1.254244   -3.838430   -1.147575
H    0.856740   -3.607355   -2.144034
H    1.340845   -4.930666   -1.069484
H    2.259624   -3.414078   -1.064264
C    0.954978   -3.651591    1.326661
H    1.915097   -3.141530    1.460243
H    1.138891   -4.732605    1.391612
H    0.299625   -3.384388    2.165484
C   -1.804653   -0.009613    3.266855
C   -1.299186   -1.202545    4.071367
H   -1.629827   -2.167324    3.673752
H   -1.701054   -1.124903    5.086838
H   -0.203638   -1.200680    4.143342
C   -1.461787    1.265054    4.029383
H   -0.377580    1.434477    4.063971
H   -1.816103    1.152784    5.059116
H   -1.952454    2.154697    3.621348
C   -3.297219   -0.108139    3.012759
H   -3.668864    0.730815    2.412360
H   -3.813319   -0.076850    3.978913
H   -3.573600   -1.047220    2.519685
C    3.162981   -1.226512    0.337571
C    3.156281    1.334403    0.207854
H    0.032437    0.024695    2.172668
N    4.080616   -1.922082    0.575752
N    4.078659    2.056273    0.312005
O    1.521992    0.109580    2.078647
H    1.892734   -0.711601    2.425520
C    2.156119    0.052410   -1.825422
O    2.138426    1.033648   -2.560271
O    2.515711   -1.138903   -2.369219
H    2.700664   -0.987324   -3.315891
83
TS11,1-Co Gsolv= -2215.729735 Hsolv= -2215.617641 E= -2216.36989686
Co    1.858513    0.043245    0.122422
P    0.120865    1.495444   -0.244521
P    0.188641   -1.476310   -0.152951
N   -1.497892   -0.078688   -1.786391
N   -1.429232    0.036122    1.720482
C   -0.737761    1.155980   -1.864614
H   -1.407966    2.001216   -2.028738
H    0.013787    1.164414   -2.669373
C   -0.623848   -1.237393   -1.816699
H    0.161124   -1.177641   -2.590903
H   -1.197675   -2.145144   -2.014945
C   -1.298792    1.288825    0.937054
H   -1.178735    2.088415    1.671003
H   -2.214887    1.476342    0.365350
C   -1.271797   -1.235080    0.973604
H   -2.162995   -1.425961    0.366438
H   -1.190650   -2.017813    1.729692
C    0.343093    3.368050   -0.143461
C    1.286278    3.817838   -1.256091
H    2.277531    3.361356   -1.166055
H    1.409304    4.906947   -1.185581
H    0.884210    3.592558   -2.251692
C   -1.000603    4.083853   -0.307628
H   -1.708775    3.860118    0.498387
H   -1.485546    3.874233   -1.268403
H   -0.807056    5.164485   -0.274700
C    0.937376    3.723370    1.218938
H    0.295402    3.422446    2.057021
H    1.046367    4.815100    1.270804
H    1.928187    3.281737    1.364566
C   -2.702059   -0.162132   -2.678110
C   -3.561917    1.087440   -2.491621
H   -3.738721    1.292870   -1.426416
H   -4.534443    0.922781   -2.968831
H   -3.132211    1.982511   -2.955740
C   -2.298464   -0.294757   -4.144359
H   -1.670802    0.549050   -4.459574
H   -3.188637   -0.304807   -4.785355
H   -1.747076   -1.225142   -4.329604
C   -3.556832   -1.355263   -2.253785
H   -3.061792   -2.323521   -2.390515
H   -4.465395   -1.379546   -2.866404
H   -3.861516   -1.264245   -1.202221
C    0.462665   -3.330702    0.069199
C   -0.845893   -4.096077   -0.146562
H   -1.638240   -3.811935    0.555324
H   -0.638480   -5.162180    0.016851
H   -1.230935   -3.995242   -1.168210
C    1.487842   -3.818349   -0.951080
H    1.167109   -3.624886   -1.982402
H    1.595106   -4.905269   -0.835754
H    2.472592   -3.366036   -0.799237
C    0.975037   -3.583013    1.487684
H    1.900194   -3.036316    1.699350
H    1.190360   -4.655321    1.589120
H    0.237730   -3.327505    2.259359
C   -2.756214    0.030921    2.545739
C   -2.709333   -1.143845    3.516602
H   -2.799836   -2.112233    3.013479
H   -3.564596   -1.055082    4.194636
H   -1.796930   -1.139352    4.123476
C   -2.830581    1.332029    3.336811
H   -1.912679    1.519783    3.906136
H   -3.654771    1.244224    4.052224
H   -3.044801    2.199691    2.703467
C   -3.974250   -0.094767    1.643434
H   -4.039079    0.703669    0.895117
H   -4.862906   -0.012882    2.279682
H   -4.030946   -1.064066    1.136192
C    3.213446   -1.195148    0.568066
C    3.201162    1.348784    0.390403
H    1.539313    0.044483    1.848399
H   -0.616475    0.059473    2.529677
N    4.116521   -1.867913    0.903517
N    4.112924    2.066001    0.578230
C    1.579309    0.239365    2.988868
H    1.996084    1.261412    3.067260
H    2.346733   -0.486325    3.317852
O    0.353147    0.065136    3.534221
C    2.400475    0.018478   -1.708837
O    2.382698    0.983594   -2.451872
O    2.859078   -1.166917   -2.149810
H    3.116297   -1.059101   -3.086039
84
TS1,7'-Co Gsolv= -2290.969685 Hsolv= -2290.854235 E= -2291.61380807
Co   -1.415940    0.136574   -0.828548
P    0.155944   -1.492421   -0.383900
P    0.296988    1.507872   -0.166776
N    2.462983   -0.068726   -0.735912
N    0.239049   -0.171621    2.093987
C    1.762315   -1.207305   -1.292964
H    2.348991   -2.116077   -1.155243
H    1.545526   -1.112604   -2.369885
C    1.858121    1.185295   -1.140851
H    1.614833    1.224609   -2.216898
H    2.536585    2.017408   -0.938595
C    0.727777   -1.377069    1.386642
H    0.324658   -2.249483    1.899048
H    1.824057   -1.422272    1.417415
C    0.859253    1.060023    1.553112
H    1.950698    0.959850    1.545982
H    0.587501    1.889185    2.206136
C   -0.192987   -3.342300   -0.535378
C   -0.460249   -3.692652   -1.996468
H   -1.337923   -3.169154   -2.389828
H   -0.652075   -4.772170   -2.063906
H    0.400086   -3.467308   -2.638913
C    1.005614   -4.155775   -0.039869
H    1.260056   -3.959260    1.008006
H    1.904263   -4.004357   -0.649625
H    0.742610   -5.219762   -0.113169
C   -1.421497   -3.681195    0.307500
H   -1.287283   -3.450521    1.373025
H   -1.608262   -4.760911    0.230401
H   -2.315659   -3.160630   -0.051004
C    3.959903   -0.098721   -0.778680
C    4.468166   -1.481596   -0.376069
H    3.982191   -1.834454    0.544106
H    5.544640   -1.416331   -0.181777
H    4.333622   -2.236143   -1.159879
C    4.480499    0.245206   -2.172568
H    4.050113   -0.428978   -2.925318
H    5.571449    0.137482   -2.211409
H    4.238889    1.277327   -2.455184
C    4.497246    0.886259    0.258496
H    4.166702    1.919191    0.096836
H    5.593012    0.892630    0.220632
H    4.195732    0.581363    1.270522
C    0.127143    3.381688   -0.014779
C    1.417160    3.987727    0.544541
H    1.713238    3.570067    1.513811
H    1.244659    5.062063    0.695323
H    2.260499    3.890864   -0.149124
C   -0.146500    3.991966   -1.386675
H    0.653668    3.767453   -2.103213
H   -0.193983    5.083556   -1.273781
H   -1.099525    3.653864   -1.805392
C   -1.035158    3.688820    0.929276
H   -1.979342    3.264074    0.571391
H   -1.156892    4.779231    0.982360
H   -0.860284    3.331068    1.952216
C    0.327048   -0.262278    3.627750
C   -0.510771    0.871158    4.211347
H   -0.095640    1.865603    4.017837
H   -0.544828    0.748578    5.299099
H   -1.542297    0.839471    3.836266
C   -0.282745   -1.585862    4.077115
H   -1.258912   -1.765142    3.606666
H   -0.438900   -1.540715    5.159813
H    0.371348   -2.442945    3.884399
C    1.773105   -0.166112    4.084305
H    2.401784   -0.930982    3.611337
H    1.808511   -0.331677    5.167045
H    2.207310    0.820348    3.886298
C   -2.666618    1.520543   -1.162560
C   -2.791480   -1.040843   -1.391228
H   -0.895642   -0.085986    1.794175
N   -3.512640    2.308681   -1.374054
N   -3.697063   -1.682678   -1.778399
H   -3.003844   -0.724430    2.695998
C   -3.124480   -0.572192    1.607495
O   -4.328050    0.134970    1.364732
O   -2.019163    0.100972    1.130300
H   -3.273631   -1.552556    1.130099
H   -4.250465    0.997977    1.796298
C   -0.890031    0.207021   -2.676132
O   -0.650325   -0.752829   -3.397680
O   -0.812853    1.447677   -3.216909
H   -0.553608    1.345545   -4.152499
79
TS2,3-Co Gsolv= -2101.280913 Hsolv= -2101.175941 E= -2101.89250810
Co    0.160611    1.584603   -0.545931
P   -1.525393    0.088336   -0.174160
P    1.478696   -0.208361   -0.132020
N   -0.240549   -2.260123   -0.734184
N   -0.053084   -0.036153    2.151660
C   -1.386626   -1.482888   -1.161540
H   -2.306402   -2.035906   -0.967409
H   -1.374240   -1.219627   -2.231854
C    1.005990   -1.672570   -1.185163
H    0.978751   -1.344589   -2.240412
H    1.816716   -2.398806   -1.102848
C   -1.304341   -0.522207    1.584863
H   -2.146232   -0.146174    2.166903
H   -1.353733   -1.621874    1.572308
C    1.078361   -0.775222    1.609200
H    0.889186   -1.858523    1.575907
H    1.966976   -0.599168    2.216478
C   -3.345779    0.569596   -0.229100
C   -3.719576    1.025654   -1.637048
H   -3.163506    1.917599   -1.944852
H   -4.789687    1.274106   -1.647893
H   -3.556296    0.235574   -2.380446
C   -4.219805   -0.627760    0.155323
H   -3.937008   -1.077122    1.115504
H   -4.216877   -1.412011   -0.610373
H   -5.255129   -0.273775    0.252964
C   -3.580811    1.700783    0.772796
H   -3.491003    1.362513    1.812380
H   -4.606266    2.071920    0.641879
H   -2.899534    2.545111    0.621456
C   -0.339933   -3.744733   -0.904642
C   -1.694936   -4.234064   -0.395444
H   -1.922756   -3.815780    0.594733
H   -1.663917   -5.325248   -0.300924
H   -2.521742   -3.999554   -1.075773
C   -0.170553   -4.148678   -2.367554
H   -0.907236   -3.637112   -3.001342
H   -0.320702   -5.228821   -2.486443
H    0.832591   -3.910072   -2.742263
C    0.724942   -4.411276   -0.034837
H    1.751072   -4.133782   -0.303266
H    0.652270   -5.499696   -0.144348
H    0.566482   -4.164456    1.023536
C    3.361679   -0.150031   -0.133797
C    3.928097   -1.536294    0.185474
H    3.499924   -1.981043    1.092827
H    5.008206   -1.428347    0.354868
H    3.800944   -2.242418   -0.643036
C    3.861960    0.290565   -1.505737
H    3.487560   -0.357185   -2.308848
H    4.958777    0.228332   -1.512810
H    3.581552    1.324850   -1.729427
C    3.828204    0.836510    0.937576
H    3.314836    1.802513    0.877422
H    4.901565    1.019823    0.793553
H    3.704155    0.437342    1.951352
C   -0.037515    0.231340    3.633416
C    1.268094    0.942268    3.983183
H    2.139795    0.279449    3.953399
H    1.199523    1.326112    5.006728
H    1.449046    1.792809    3.311863
C   -1.187605    1.177657    3.970308
H   -1.184509    2.058107    3.313651
H   -1.067868    1.524852    5.002235
H   -2.170990    0.698636    3.911421
C   -0.167780   -1.065977    4.419229
H   -1.111194   -1.577479    4.190278
H   -0.153690   -0.853845    5.495237
H    0.662274   -1.749806    4.202274
C    1.576161    2.841612   -0.637450
C   -0.965694    3.064547   -0.910935
N    2.366732    3.710609   -0.679454
N   -1.571205    4.037483   -1.174051
C    0.167622    1.298586   -2.453555
O   -0.784419    0.937234   -3.134618
O    1.328433    1.597784   -3.089702
H    1.184215    1.454608   -4.044686
H    0.078199    1.336629    1.375027
H    0.113553    2.130054    1.005315
83
TS3,11-Co Gsolv= -2215.720133 Hsolv= -2215.608217 E= -2216.36166313
Co   -1.736800    0.236449   -0.186941
P   -0.194466   -1.354125   -0.632973
P    0.094353    1.497546    0.110642
N    1.860762    0.207872   -1.538362
N    1.015627   -0.588048    1.842886
C    0.987817   -0.860515   -1.989234
H    1.574935   -1.752026   -2.215652
H    0.397402   -0.606819   -2.884618
C    1.153945    1.471573   -1.430111
H    0.502890    1.683676   -2.296089
H    1.864934    2.296710   -1.353142
C    1.019695   -1.616317    0.762503
H    0.764790   -2.564384    1.234347
H    2.032644   -1.677432    0.349932
C    1.307131    0.781480    1.331096
H    2.288604    0.750438    0.849365
H    1.350776    1.442968    2.195111
C   -0.673927   -3.144041   -0.990215
C   -1.524167   -3.187846   -2.258204
H   -2.459206   -2.628039   -2.153658
H   -1.779977   -4.236234   -2.463667
H   -0.979370   -2.803739   -3.129600
C    0.564354   -4.017546   -1.205711
H    1.267002   -3.999941   -0.364028
H    1.109777   -3.755436   -2.119746
H    0.225051   -5.056124   -1.319399
C   -1.470071   -3.682653    0.199545
H   -0.849440   -3.819427    1.094558
H   -1.865605   -4.671310   -0.069989
H   -2.320935   -3.043415    0.461058
C    3.206628    0.291343   -2.195349
C    3.838025   -1.098083   -2.262730
H    3.779377   -1.611826   -1.292737
H    4.897428   -0.991352   -2.521487
H    3.387750   -1.737960   -3.030232
C    3.100698    0.868944   -3.604763
H    2.401935    0.282480   -4.216057
H    4.078654    0.846296   -4.101024
H    2.759081    1.911335   -3.593297
C    4.124376    1.152729   -1.328737
H    3.762897    2.177859   -1.187114
H    5.108105    1.226808   -1.806878
H    4.263673    0.697107   -0.338569
C    0.047312    3.288253    0.705863
C    1.459469    3.871670    0.794088
H    2.130950    3.304681    1.449830
H    1.378614    4.883556    1.213610
H    1.935268    3.969175   -0.188613
C   -0.766701    4.121677   -0.279958
H   -0.342252    4.093610   -1.291632
H   -0.754299    5.166912    0.057275
H   -1.809926    3.794710   -0.328391
C   -0.611366    3.326490    2.085138
H   -1.629507    2.923776    2.065819
H   -0.672803    4.374511    2.408416
H   -0.036719    2.787529    2.850154
C    1.935497   -0.953516    3.071240
C    1.516228   -0.042089    4.217093
H    1.793808    1.005022    4.059977
H    2.034914   -0.377070    5.121182
H    0.436653   -0.101947    4.409086
C    1.678475   -2.404416    3.449133
H    0.608997   -2.620199    3.555082
H    2.152848   -2.580930    4.419855
H    2.125035   -3.108059    2.739000
C    3.393739   -0.750711    2.706073
H    3.685071   -1.320184    1.815273
H    3.994231   -1.123409    3.543264
H    3.652076    0.303336    2.561742
C   -2.972390    1.513135    0.428146
C   -3.247580   -0.867198   -0.399653
H   -1.678903   -0.209687    1.311354
H    0.064685   -0.596667    2.246775
N   -3.822994    2.216898    0.835890
N   -4.258379   -1.458927   -0.514225
C   -2.270876   -0.548917    2.794822
H   -3.281898   -0.704521    2.376139
H   -2.049484    0.496130    3.094940
O   -1.606662   -1.499619    3.255698
C   -1.984715    0.744489   -2.065226
O   -1.942786    0.000440   -3.042638
O   -2.311284    2.049526   -2.296809
H   -2.454075    2.149116   -3.257570
81
TS3,4-Co-NH2 Gsolv= -2156.592964 Hsolv= -2156.481291 E= -2157.21808139
Co   -1.399974    0.146028   -1.072766
P    0.099384   -1.459824   -0.470068
P    0.235565    1.497365   -0.343426
N    2.431136   -0.061068   -0.766918
N    0.142571   -0.111748    1.998503
C    1.732630   -1.201458   -1.327756
H    2.310668   -2.112180   -1.173678
H    1.517368   -1.100673   -2.403258
C    1.847557    1.186868   -1.223411
H    1.652413    1.205197   -2.309131
H    2.509722    2.025671   -0.996811
C    0.627381   -1.350797    1.316470
H    0.198057   -2.202293    1.843785
H    1.719440   -1.383138    1.395286
C    0.738954    1.126865    1.411864
H    1.827659    1.029488    1.454853
H    0.426826    1.964224    2.035995
C   -0.246398   -3.301920   -0.660495
C   -0.490604   -3.572084   -2.144350
H   -1.349612   -3.010558   -2.529424
H   -0.701914   -4.642014   -2.276884
H    0.387415   -3.330472   -2.756612
C    0.936620   -4.145149   -0.179371
H    1.194301   -3.961425    0.870864
H    1.837495   -4.005009   -0.787875
H    0.654319   -5.203700   -0.261987
C   -1.484839   -3.673219    0.153302
H   -1.328297   -3.550908    1.233154
H   -1.709673   -4.733891   -0.023870
H   -2.363693   -3.090292   -0.139400
C    3.927200   -0.108280   -0.781976
C    4.409975   -1.478780   -0.309953
H    3.905722   -1.782233    0.618255
H    5.484915   -1.422100   -0.104786
H    4.273208   -2.267547   -1.058752
C    4.478792    0.171849   -2.178178
H    4.058769   -0.529540   -2.911604
H    5.569462    0.055080   -2.190502
H    4.250877    1.193000   -2.508019
C    4.457076    0.914997    0.221771
H    4.165447    1.946466   -0.008644
H    5.553152    0.888568    0.224311
H    4.109973    0.674433    1.236600
C    0.030566    3.363121   -0.289423
C    1.222017    4.040786    0.390586
H    1.318663    3.777223    1.450384
H    1.063891    5.126895    0.344476
H    2.176231    3.831926   -0.107460
C   -0.070341    3.856210   -1.732672
H    0.862469    3.687665   -2.285879
H   -0.258152    4.938557   -1.724120
H   -0.892294    3.379022   -2.278391
C   -1.244855    3.690513    0.486426
H   -2.139945    3.284517    0.004056
H   -1.354191    4.782365    0.537462
H   -1.212954    3.316859    1.519871
C    0.249497   -0.136586    3.563617
C   -0.682415    0.949978    4.081807
H   -0.360254    1.963228    3.821566
H   -0.698864    0.890348    5.174819
H   -1.709283    0.798348    3.721950
C   -0.236755   -1.488341    4.062033
H   -1.205047   -1.763819    3.625867
H   -0.370229   -1.412437    5.145981
H    0.486039   -2.290238    3.880938
C    1.688767    0.102369    3.976154
H    2.375065   -0.613160    3.506788
H    1.753147   -0.040875    5.060339
H    2.027183    1.120112    3.755918
C   -2.560363    1.497338   -1.667772
C   -2.800932   -1.034718   -1.545318
H   -0.871268   -0.069618    1.809727
N   -3.343204    2.252920   -2.118098
N   -3.731764   -1.671320   -1.883156
H   -2.026542    0.297901    0.386730
O   -4.111891    0.813020    1.006821
O   -3.036047   -1.072786    1.814540
C   -3.356906   -0.074065    1.246259
N   -0.675041    0.032033   -2.912323
H   -1.497056   -0.181375   -3.483028
H   -0.463683    0.995942   -3.187371
82
TS3,4-Co Gsolv= -2289.785280 Hsolv= -2289.670729 E= -2290.40725637
Co   -1.468213    0.117508   -0.781144
P    0.156309   -1.441211   -0.472522
P    0.173529    1.524833   -0.126139
N    2.382366    0.104834   -0.870237
N    0.397289   -0.261849    2.080929
C    1.675226   -1.002811   -1.477801
H    2.303931   -1.893453   -1.493495
H    1.356176   -0.810258   -2.517370
C    1.729935    1.371925   -1.141818
H    1.462689    1.506956   -2.200831
H    2.379705    2.202111   -0.856178
C    0.871447   -1.405230    1.251609
H    0.562805   -2.319767    1.756449
H    1.964076   -1.363759    1.195832
C    0.855838    1.050442    1.543812
H    1.947953    1.028413    1.485549
H    0.547862    1.813082    2.257702
C   -0.093863   -3.298597   -0.706025
C   -0.498371   -3.567152   -2.153180
H   -1.455101   -3.098702   -2.407352
H   -0.606132   -4.652045   -2.286459
H    0.260156   -3.219205   -2.866014
C    1.201270   -4.055303   -0.400385
H    1.571332   -3.888989    0.618251
H    2.008094   -3.822897   -1.104829
H    0.991132   -5.129181   -0.495155
C   -1.194755   -3.781937    0.236641
H   -0.939386   -3.646662    1.295640
H   -1.337072   -4.858552    0.071823
H   -2.150581   -3.284648    0.043525
C    3.875776    0.121706   -0.995904
C    4.442420   -1.272424   -0.735435
H    4.030921   -1.709817    0.184629
H    5.527692   -1.189950   -0.608978
H    4.273911   -1.968895   -1.565078
C    4.308013    0.590861   -2.383383
H    3.852913   -0.032729   -3.164640
H    5.397426    0.518489   -2.489242
H    4.026822    1.634992   -2.567708
C    4.443103    1.039078    0.086750
H    4.092088    2.075291    0.012843
H    5.535879    1.066818    0.003421
H    4.188546    0.657628    1.085752
C   -0.128497    3.365332    0.145087
C    1.113429    4.043578    0.729385
H    1.419313    3.637086    1.700233
H    0.871929    5.103257    0.887967
H    1.973426    4.007270    0.050627
C   -0.459982    4.023334   -1.192188
H    0.366953    3.934408   -1.907893
H   -0.632583    5.093729   -1.016337
H   -1.364666    3.608123   -1.647097
C   -1.300405    3.519701    1.114332
H   -2.223087    3.081683    0.719397
H   -1.478907    4.591599    1.274686
H   -1.101150    3.074031    2.098714
C    0.670637   -0.410082    3.619512
C   -0.174321    0.649958    4.313485
H    0.208951    1.666090    4.178082
H   -0.160662    0.445545    5.388732
H   -1.220710    0.612738    3.978784
C    0.203001   -1.790681    4.054543
H   -0.817655   -2.002596    3.713559
H    0.200084   -1.808205    5.149043
H    0.873034   -2.590176    3.722925
C    2.149239   -0.226234    3.895380
H    2.765723   -0.943345    3.340329
H    2.312131   -0.409532    4.963262
H    2.495216    0.789949    3.679198
C   -2.768194    1.435263   -1.106134
C   -2.870955   -1.110729   -1.091666
H   -0.631292   -0.268189    2.007493
N   -3.645884    2.175749   -1.359761
N   -3.816377   -1.785126   -1.276486
H   -1.922958    0.149392    0.764955
O   -3.866631    0.621982    1.710688
O   -2.716963   -1.327741    2.197103
C   -1.118264    0.194363   -2.701311
O   -1.288307   -0.701509   -3.520551
O   -0.713749    1.406734   -3.165760
H   -0.611639    1.335453   -4.134196
C   -3.091335   -0.281134    1.757582
83
TS3,7-Co-CHO Gsolv= -2215.711075 Hsolv= -2215.599234 E= -2216.35168580
Co   -1.633099    0.158003   -0.733681
P   -0.092105   -1.435772   -0.377187
P    0.129708    1.491146   -0.392112
N    2.160640   -0.148545   -1.212789
N    0.724112   -0.022825    1.996449
C    1.335509   -1.289816   -1.569108
H    1.913344   -2.213583   -1.498837
H    0.931807   -1.232087   -2.594235
C    1.511338    1.094905   -1.582835
H    1.094316    1.080693   -2.606722
H    2.218803    1.923618   -1.538512
C    0.852229   -1.289582    1.222804
H    0.482653   -2.077807    1.879408
H    1.909567   -1.469075    1.007364
C    0.982492    1.237754    1.239209
H    2.060336    1.342666    1.081431
H    0.640026    2.048815    1.884179
C   -0.547394   -3.263200   -0.328572
C   -1.109168   -3.648315   -1.695764
H   -2.016104   -3.088732   -1.947412
H   -1.365483   -4.716355   -1.678612
H   -0.371599   -3.499368   -2.495073
C    0.672508   -4.139692   -0.035147
H    1.147946   -3.915908    0.927037
H    1.434834   -4.083411   -0.821018
H    0.332122   -5.183145    0.009720
C   -1.593375   -3.475107    0.767055
H   -1.177776   -3.332278    1.773132
H   -1.951944   -4.511940    0.710163
H   -2.460385   -2.815163    0.653591
C    3.612302   -0.273407   -1.564354
C    4.211488   -1.441020   -0.781867
H    4.118971   -1.271274    0.299893
H    5.278412   -1.523167   -1.019727
H    3.759141   -2.410280   -1.021722
C    3.805477   -0.480507   -3.064379
H    3.373180   -1.430713   -3.401702
H    4.873646   -0.495174   -3.313574
H    3.339684    0.333169   -3.636046
C    4.357865    0.984150   -1.119805
H    4.169778    1.849249   -1.765979
H    5.435489    0.789829   -1.159951
H    4.101541    1.252794   -0.085035
C   -0.000300    3.371409   -0.413163
C    1.339303    4.032218   -0.079901
H    1.676640    3.818158    0.941091
H    1.203027    5.119852   -0.151773
H    2.142684    3.761814   -0.775252
C   -0.432448    3.783409   -1.819713
H    0.319330    3.519234   -2.574108
H   -0.556972    4.874383   -1.844550
H   -1.389810    3.332223   -2.106266
C   -1.039161    3.820260    0.613288
H   -2.026876    3.389315    0.422828
H   -1.133470    4.913155    0.553857
H   -0.745363    3.578810    1.643177
C    1.546359   -0.066348    3.340228
C    1.204292    1.196763    4.119033
H    1.672378    2.092916    3.699139
H    1.588364    1.080578    5.137533
H    0.119853    1.354193    4.186313
C    1.095048   -1.291109    4.125291
H    0.004664   -1.338543    4.224419
H    1.519834   -1.215606    5.131505
H    1.460236   -2.227982    3.692730
C    3.035070   -0.142476    3.057496
H    3.321851   -1.071800    2.553173
H    3.547480   -0.128487    4.026232
H    3.409327    0.711372    2.482215
C   -2.914839    1.516514   -0.949049
C   -3.104332   -0.997789   -0.922397
H   -0.263998    0.002555    2.331426
N   -3.796883    2.282850   -1.094359
N   -4.094978   -1.618567   -1.061374
H   -1.966442    0.204753    0.829532
C   -2.614571    0.428705    2.256321
O   -3.929208    0.166473    2.019913
O   -1.934836   -0.317208    2.998714
H   -2.436707    1.513580    2.178538
H   -4.086426   -0.778887    2.189388
C   -1.419185    0.203975   -2.656420
O   -1.564596   -0.703618   -3.464861
H   -1.200409    1.220186   -3.085074
82
TS3,7-Co-CN Gsolv= -2194.658544 Hsolv= -2194.545312 E= -2195.28519968
Co   -1.654231    0.235941   -0.741689
P   -0.065379   -1.385772   -0.550438
P    0.107444    1.532070   -0.130308
N    2.177377    0.040713   -1.123899
N    0.620471   -0.318693    2.031827
C    1.371689   -1.032368   -1.673780
H    1.951660   -1.956283   -1.725667
H    0.987662   -0.824652   -2.686498
C    1.528656    1.322355   -1.314404
H    1.149305    1.480444   -2.338494
H    2.221537    2.135037   -1.092227
C    0.798556   -1.448788    1.092418
H    0.401649   -2.331920    1.598106
H    1.861249   -1.614700    0.876048
C    0.868909    1.039929    1.490103
H    1.945460    1.232489    1.398917
H    0.454220    1.742854    2.218095
C   -0.528308   -3.180167   -0.836574
C   -0.972623   -3.317081   -2.292115
H   -1.813064   -2.659452   -2.539760
H   -1.296423   -4.352385   -2.463089
H   -0.150004   -3.107923   -2.987530
C    0.670415   -4.099012   -0.590041
H    1.017677   -4.080674    0.449310
H    1.520910   -3.881433   -1.246875
H    0.351459   -5.127663   -0.805301
C   -1.654945   -3.556317    0.125050
H   -1.342949   -3.490766    1.175738
H   -1.939170   -4.599806   -0.066726
H   -2.547398   -2.937563   -0.011916
C    3.635865   -0.020330   -1.470279
C    4.228418   -1.303815   -0.890492
H    4.095567   -1.339486    0.199486
H    5.304087   -1.326622   -1.099962
H    3.805304   -2.218392   -1.321850
C    3.850326    0.027340   -2.980857
H    3.419049   -0.849434   -3.480213
H    4.922461    0.045590   -3.212072
H    3.400213    0.929464   -3.415650
C    4.366763    1.147716   -0.809773
H    4.186503    2.107072   -1.308484
H    5.445874    0.964868   -0.860650
H    4.090992    1.242994    0.249828
C   -0.086614    3.391957    0.066021
C    1.222674    4.028763    0.538332
H    1.537521    3.670669    1.525584
H    1.052263    5.110264    0.625347
H    2.051209    3.890209   -0.165657
C   -0.465051    3.955708   -1.302915
H    0.325511    3.796387   -2.046890
H   -0.612697    5.039462   -1.204762
H   -1.398047    3.526038   -1.685910
C   -1.177176    3.695706    1.090955
H   -2.143786    3.263709    0.816282
H   -1.302451    4.785529    1.143485
H   -0.911504    3.351714    2.098542
C    1.425902   -0.549477    3.340644
C    1.099636    0.585143    4.305895
H    1.555342    1.535848    4.010179
H    1.508331    0.324559    5.287640
H    0.018061    0.726803    4.420434
C    0.978452   -1.869949    3.960708
H   -0.110192   -1.925325    4.074136
H    1.421752   -1.940993    4.959443
H    1.324257   -2.742856    3.397238
C    2.924175   -0.594500    3.077416
H    3.217179   -1.445694    2.452350
H    3.426858   -0.716142    4.043927
H    3.311267    0.326777    2.627642
C   -2.950274    1.612462   -0.833371
C   -3.094745   -0.888452   -1.242298
H   -0.546368   -0.380703    2.387982
C   -1.322173    0.488634   -2.551147
N   -3.847693    2.366713   -0.904381
N   -4.060604   -1.470190   -1.570914
H   -2.147510   -0.016322    0.820195
C   -2.611609    0.059150    1.943638
O   -3.879326   -0.495132    1.869160
O   -1.765567   -0.559507    2.743035
H   -2.733831    1.148651    2.069291
H   -3.783240   -1.462027    1.873742
N   -1.191269    0.654582   -3.706571
86
TS3,7-Co-COCH3 Gsolv= -2254.977503 Hsolv= -2254.860381 E= -2255.64265138
Co   -1.648107    0.463265   -0.246087
P   -0.089244   -0.878696   -1.200623
P    0.185889    1.289338    0.735416
N    2.131488    0.737488   -1.121965
N    0.944132   -1.400565    1.445516
C    1.312989   -0.005024   -2.067326
H    1.907455   -0.800496   -2.520684
H    0.890937    0.612592   -2.873157
C    1.410449    1.864384   -0.552996
H    0.863412    2.460710   -1.303036
H    2.109123    2.537696   -0.053104
C    0.914086   -1.864422    0.028476
H    0.484170   -2.866834    0.049601
H    1.942274   -1.928591   -0.342311
C    1.252929    0.045558    1.623314
H    2.283937    0.214823    1.300592
H    1.170412    0.251610    2.690101
C   -0.599490   -2.269265   -2.372634
C   -1.221796   -1.645352   -3.620545
H   -2.100500   -1.035016   -3.386782
H   -1.542889   -2.455041   -4.289935
H   -0.500448   -1.028396   -4.170739
C    0.593193   -3.128682   -2.796872
H    1.096580   -3.619193   -1.955437
H    1.338943   -2.567537   -3.371810
H    0.215463   -3.924542   -3.453274
C   -1.621802   -3.153428   -1.657646
H   -1.190760   -3.687815   -0.801190
H   -1.977077   -3.913980   -2.366272
H   -2.493363   -2.587610   -1.312317
C    3.520981    1.068229   -1.583236
C    4.168404   -0.168026   -2.203137
H    4.050178   -1.049331   -1.557839
H    5.241365    0.018332   -2.323942
H    3.773188   -0.403386   -3.197787
C    3.517403    2.200948   -2.608507
H    2.866282    1.961015   -3.459500
H    4.529799    2.361545   -2.999033
H    3.178726    3.147852   -2.170588
C    4.365506    1.454247   -0.369042
H    3.999975    2.345154    0.154679
H    5.387748    1.677228   -0.696617
H    4.415385    0.626521    0.351469
C    0.142282    2.652719    2.041212
C    1.553923    3.062842    2.466395
H    2.162826    2.228040    2.833535
H    1.460384    3.781409    3.291925
H    2.103994    3.568102    1.664256
C   -0.564265    3.867264    1.445482
H   -0.097265    4.198809    0.508321
H   -0.497659    4.698403    2.160633
H   -1.625529    3.667761    1.264083
C   -0.630215    2.147810    3.260066
H   -1.638322    1.809138    2.998376
H   -0.731409    2.977549    3.972931
H   -0.113809    1.333988    3.786014
C    1.868079   -2.297413    2.354716
C    1.547696   -1.949927    3.803174
H    1.935520   -0.971758    4.104693
H    2.030356   -2.695517    4.443325
H    0.469190   -1.985555    4.002341
C    1.523749   -3.757147    2.092902
H    0.449652   -3.951275    2.188939
H    2.040625   -4.358186    2.848003
H    1.869200   -4.103318    1.113195
C    3.331417   -2.038749    2.046544
H    3.577502   -2.204178    0.991361
H    3.918442   -2.755014    2.632342
H    3.658038   -1.035866    2.340412
C   -2.883508    1.380090    0.830023
C   -3.153573   -0.215830   -1.141653
H   -0.009437   -1.593374    1.821369
N   -3.730724    1.847456    1.500934
N   -4.161242   -0.543415   -1.656191
H   -1.829951   -0.685258    0.872454
C   -2.398565   -1.525650    2.073699
O   -3.677430   -1.785932    1.674339
O   -1.571778   -2.459939    2.203214
H   -2.391777   -0.635212    2.722209
H   -3.680554   -2.643483    1.215290
C   -1.718859    1.789206   -1.711145
O   -1.188077    1.586457   -2.800523
C   -2.568093    3.027656   -1.571496
H   -2.266269    3.622674   -0.704356
H   -2.506706    3.634065   -2.482887
H   -3.609404    2.727223   -1.401148
87
TS3,7-Co-COOCH3 Gsolv= -2330.181399 Hsolv= -2330.064142 E= -2330.85278466
Co    1.684795   -0.128359    0.088538
P   -0.110096   -0.450849    1.431036
P    0.103816    0.788797   -1.239345
N   -1.712877    1.621597    0.641446
N   -1.498775   -1.591009   -0.810806
C   -0.951798    1.176256    1.795155
H   -1.617509    1.001025    2.641860
H   -0.185982    1.899518    2.124519
C   -0.842981    2.155472   -0.391342
H   -0.119101    2.897893   -0.018086
H   -1.440168    2.638218   -1.166441
C   -1.538383   -1.367962    0.660455
H   -1.550027   -2.358635    1.113797
H   -2.463099   -0.841955    0.918061
C   -1.311942   -0.360854   -1.632076
H   -2.232892    0.228406   -1.581929
H   -1.165135   -0.699941   -2.658077
C    0.001881   -1.372674    3.075941
C    0.977491   -0.640200    3.994014
H    1.990812   -0.603590    3.581877
H    1.021190   -1.179850    4.949729
H    0.647979    0.384696    4.206597
C   -1.361800   -1.439120    3.768511
H   -2.133824   -1.936002    3.169508
H   -1.734250   -0.451912    4.066407
H   -1.240203   -2.028156    4.687769
C    0.499990   -2.792564    2.800603
H   -0.238905   -3.401725    2.263958
H    0.685392   -3.286779    3.763905
H    1.436464   -2.805089    2.231278
C   -2.919189    2.458188    0.952382
C   -3.827320    1.698979    1.919998
H   -4.041548    0.686304    1.550988
H   -4.779617    2.233873    2.006784
H   -3.420014    1.622089    2.934485
C   -2.523544    3.802233    1.558571
H   -1.967465    3.669871    2.495795
H   -3.417435    4.396539    1.784808
H   -1.902385    4.387423    0.868198
C   -3.720648    2.677644   -0.330784
H   -3.231501    3.355025   -1.040099
H   -4.684181    3.133599   -0.077256
H   -3.920011    1.722936   -0.837229
C    0.465766    1.432507   -2.981676
C   -0.819796    1.872452   -3.687942
H   -1.534956    1.055902   -3.837344
H   -0.541052    2.239311   -4.685046
H   -1.332138    2.695482   -3.175941
C    1.407717    2.631463   -2.887606
H    0.964882    3.458189   -2.317286
H    1.600109    2.997002   -3.905335
H    2.369072    2.368806   -2.435075
C    1.123445    0.316564   -3.793396
H    2.063241   -0.021847   -3.345209
H    1.350553    0.707758   -4.794415
H    0.467231   -0.553293   -3.929335
C   -2.718288   -2.444237   -1.324506
C   -2.404292   -2.855935   -2.756610
H   -2.485785   -2.026677   -3.466431
H   -3.136407   -3.611134   -3.059925
H   -1.405561   -3.303517   -2.841795
C   -2.827228   -3.684898   -0.448532
H   -1.869670   -4.210815   -0.353819
H   -3.536700   -4.367224   -0.927364
H   -3.217903   -3.461729    0.549785
C   -4.001977   -1.638145   -1.259415
H   -4.217127   -1.265573   -0.251227
H   -4.821513   -2.309503   -1.539461
H   -4.015111   -0.800438   -1.964444
C    3.136035    0.130454   -1.074973
C    2.918733   -1.054696    1.167149
H   -0.686884   -2.232432   -0.969239
N    4.103770    0.230518   -1.736881
N    3.765603   -1.612111    1.764117
H    1.473151   -1.520794   -0.678243
C    1.547850   -2.801180   -1.364281
O    2.842838   -3.197891   -1.148632
O    0.594947   -3.481814   -0.891690
H    1.483775   -2.331459   -2.362732
H    2.865591   -3.699898   -0.315733
C    2.168686    1.532753    0.998357
O    2.429421    1.683548    2.186960
O    2.227921    2.601493    0.169206
C    2.431877    3.889464    0.766763
H    3.401236    3.942127    1.271019
H    2.400906    4.606614   -0.056348
H    1.632889    4.109765    1.484779
84
TS3,7-Co-COOH Gsolv= -2290.947029 Hsolv= -2290.830617 E= -2291.58949050
Co   -1.697015    0.251811   -0.369447
P   -0.066231   -1.274325   -0.798791
P    0.087349    1.491871    0.230841
N    2.020638    0.387054   -1.365293
N    1.041163   -0.737970    1.809807
C    1.207037   -0.633214   -2.003301
H    1.823074   -1.492496   -2.273456
H    0.692214   -0.287933   -2.913001
C    1.283110    1.627326   -1.198641
H    0.716981    1.924391   -2.098532
H    1.968260    2.445646   -0.968059
C    1.065491   -1.650157    0.634351
H    0.775434   -2.629867    1.013988
H    2.088773   -1.704721    0.248727
C    1.204582    0.709451    1.500256
H    2.234630    0.879563    1.173164
H    1.035333    1.240471    2.437198
C   -0.481605   -3.035035   -1.336453
C   -1.175142   -2.991390   -2.696392
H   -2.105311   -2.414049   -2.674722
H   -1.422840   -4.020303   -2.990410
H   -0.522562   -2.572637   -3.472897
C    0.781830   -3.890731   -1.460246
H    1.330829   -3.997883   -0.517589
H    1.474112   -3.517632   -2.224485
H    0.474334   -4.899152   -1.768654
C   -1.408636   -3.648630   -0.286559
H   -0.922445   -3.765205    0.690675
H   -1.699797   -4.652298   -0.625089
H   -2.324411   -3.063948   -0.147359
C    3.415217    0.548910   -1.895266
C    4.085993   -0.818791   -2.012441
H    3.964867   -1.404094   -1.090206
H    5.159118   -0.671486   -2.177727
H    3.715729   -1.409877   -2.857791
C    3.413889    1.233785   -3.259981
H    2.797738    0.677551   -3.978644
H    4.433193    1.284314   -3.662103
H    3.031351    2.260259   -3.199129
C    4.237167    1.358468   -0.892902
H    3.855877    2.372527   -0.726519
H    5.260359    1.464608   -1.271691
H    4.288050    0.842630    0.075889
C   -0.062747    3.225006    0.969757
C    1.316038    3.807037    1.289291
H    1.892323    3.201559    1.998312
H    1.163527    4.789713    1.755746
H    1.925664    3.968227    0.392603
C   -0.757866    4.137202   -0.037496
H   -0.201043    4.207865   -0.980431
H   -0.812698    5.146853    0.391418
H   -1.778339    3.808583   -0.256866
C   -0.888338    3.142723    2.253727
H   -1.880811    2.712844    2.081643
H   -1.027812    4.162088    2.638578
H   -0.390052    2.566615    3.044459
C    2.034459   -1.198738    2.940361
C    1.716612   -0.379179    4.184227
H    2.052073    0.660014    4.106704
H    2.251864   -0.825750    5.028401
H    0.645060   -0.394886    4.420994
C    1.776151   -2.672926    3.221483
H    0.713398   -2.880149    3.393858
H    2.319699   -2.936972    4.134296
H    2.148211   -3.326245    2.425300
C    3.473386   -0.988350    2.507654
H    3.719639   -1.517079    1.579476
H    4.112122   -1.403136    3.295735
H    3.736498    0.069339    2.402151
C   -3.008730    1.484550    0.176195
C   -3.158519   -0.831104   -0.857812
H    0.100697   -0.880599    2.252054
N   -3.904197    2.161136    0.528133
N   -4.139335   -1.414932   -1.142484
H   -1.862007   -0.347896    1.121788
C   -2.258727   -0.638003    2.448715
O   -3.579798   -1.006361    2.316600
O   -1.421753   -1.490949    2.873260
H   -2.221563    0.414169    2.783261
H   -3.603890   -1.966113    2.164268
C   -1.742719    0.911158   -2.203998
O   -1.595031    0.240768   -3.220136
O   -2.038860    2.229455   -2.355419
H   -2.074788    2.413968   -3.313753
81
TS3,7-Co-H Gsolv= -2102.442954 Hsolv= -2102.334106 E= -2103.07286364
Co   -1.481645    0.284649   -1.096515
H   -0.858616    0.313637   -2.463464
P   -0.121923   -1.398747   -0.590158
P    0.242269    1.494186   -0.408333
N    2.301085   -0.210041   -1.003237
N    0.283281   -0.140412    1.947948
C    1.483108   -1.282329   -1.532598
H    1.993007   -2.241024   -1.425187
H    1.226896   -1.151895   -2.600339
C    1.772509    1.081739   -1.393065
H    1.493357    1.130657   -2.461188
H    2.509432    1.865514   -1.207029
C    0.506504   -1.390867    1.164865
H   -0.035215   -2.178433    1.689483
H    1.575638   -1.626576    1.168752
C    0.836477    1.091342    1.309472
H    1.926793    0.998302    1.280613
H    0.564959    1.927256    1.955301
C   -0.645425   -3.196680   -0.755340
C   -0.853884   -3.477192   -2.243218
H   -1.562731   -2.780359   -2.704327
H   -1.256735   -4.492443   -2.359689
H    0.090927   -3.432336   -2.799135
C    0.421704   -4.149796   -0.211589
H    0.556494   -4.064690    0.873057
H    1.399869   -4.025463   -0.692216
H    0.091302   -5.177714   -0.414176
C   -1.940525   -3.402992    0.028755
H   -1.801046   -3.241461    1.106264
H   -2.270383   -4.442514   -0.104146
H   -2.746610   -2.746258   -0.315278
C    3.784509   -0.366734   -1.129570
C    4.195835   -1.759742   -0.655405
H    3.743775   -1.998073    0.317684
H    5.284695   -1.785485   -0.535408
H    3.937207   -2.552518   -1.366527
C    4.244240   -0.159151   -2.570352
H    3.733083   -0.855695   -3.248171
H    5.322950   -0.338021   -2.658448
H    4.047772    0.863863   -2.914624
C    4.466380    0.635596   -0.199164
H    4.263386    1.682058   -0.454795
H    5.552659    0.500372   -0.257324
H    4.159278    0.467897    0.842537
C    0.209933    3.374343   -0.354816
C    1.495271    3.945820    0.247293
H    1.627717    3.681661    1.303081
H    1.433425    5.041451    0.196943
H    2.397377    3.648815   -0.300520
C    0.070519    3.867103   -1.795110
H    0.960038    3.630473   -2.392606
H   -0.039345    4.960047   -1.785809
H   -0.808637    3.446496   -2.296625
C   -0.978552    3.829496    0.490016
H   -1.933842    3.493715    0.074939
H   -0.990040    4.927770    0.514844
H   -0.908229    3.482712    1.530119
C    0.749147   -0.267413    3.446564
C    0.164945    0.922890    4.196788
H    0.671603    1.864417    3.963188
H    0.297904    0.746924    5.269147
H   -0.910311    1.036141    4.005731
C    0.182659   -1.560471    4.016921
H   -0.895144   -1.652553    3.840877
H    0.345275   -1.542835    5.099271
H    0.691514   -2.448944    3.629176
C    2.264258   -0.274460    3.529288
H    2.715824   -1.076516    2.933164
H    2.532612   -0.456675    4.575975
H    2.708985    0.683738    3.241855
C   -2.594502    1.721366   -1.562380
C   -2.872643   -0.760047   -1.800068
H   -0.750315   -0.045191    2.029598
N   -3.385147    2.539388   -1.869875
N   -3.806338   -1.311928   -2.261241
H   -2.171945    0.260481    0.326596
C   -3.082228    0.345312    1.577003
O   -4.319868    0.133989    1.040089
O   -2.576080   -0.480234    2.370657
H   -2.903213    1.430450    1.656095
H   -4.507070   -0.819919    1.079541
84
TS3,7-Co-Me Gsolv= -2141.688917 Hsolv= -2141.576457 E= -2142.34615922
Co   -1.565401    0.225057   -0.942905
P   -0.039305   -1.383704   -0.594704
P    0.150689    1.511323   -0.306725
N    2.297237   -0.044396   -1.024492
N    0.440918   -0.218606    1.980950
C    1.510223   -1.121079   -1.599073
H    2.070934   -2.056587   -1.570077
H    1.222316   -0.940501   -2.648760
C    1.699232    1.246793   -1.314282
H    1.450622    1.381907   -2.380903
H    2.388888    2.045334   -1.037445
C    0.717755   -1.398765    1.111609
H    0.310268   -2.264051    1.634694
H    1.801532   -1.511960    1.012771
C    0.814696    1.100123    1.385827
H    1.906568    1.157609    1.344872
H    0.444060    1.864552    2.070991
C   -0.449483   -3.210485   -0.796538
C   -0.853749   -3.438234   -2.252469
H   -1.738129   -2.856204   -2.533855
H   -1.093126   -4.501741   -2.389125
H   -0.036910   -3.193456   -2.943666
C    0.747518   -4.106097   -0.470494
H    1.130181   -3.966461    0.547805
H    1.578185   -3.976822   -1.174399
H    0.418718   -5.151535   -0.549152
C   -1.605372   -3.554871    0.143753
H   -1.301093   -3.543826    1.198423
H   -1.950867   -4.572892   -0.082807
H   -2.458079   -2.876508    0.025820
C    3.776551   -0.130068   -1.247673
C    4.287154   -1.476628   -0.735730
H    3.969211   -1.652087    0.301378
H    5.382837   -1.473008   -0.754292
H    3.966619   -2.326846   -1.348313
C    4.133083    0.031597   -2.723341
H    3.666483   -0.751410   -3.334713
H    5.218723   -0.039578   -2.864050
H    3.812519    1.008022   -3.108685
C    4.472606    0.951966   -0.421617
H    4.306286    1.965636   -0.803552
H    5.554845    0.781723   -0.447993
H    4.149719    0.916609    0.628528
C    0.006656    3.386975   -0.178431
C    1.301696    4.033114    0.317083
H    1.622588    3.657903    1.296383
H    1.120082    5.110891    0.428901
H    2.132626    3.921088   -0.388717
C   -0.311787    3.913181   -1.577675
H    0.498450    3.700029   -2.286721
H   -0.426929    5.004572   -1.526994
H   -1.244062    3.495083   -1.974544
C   -1.120570    3.738125    0.791878
H   -2.069853    3.265731    0.520309
H   -1.270861    4.826239    0.770755
H   -0.878512    3.468022    1.828154
C    1.033448   -0.381909    3.429755
C    0.437498    0.729382    4.284098
H    0.860788    1.712978    4.058208
H    0.669615    0.513026    5.331962
H   -0.654948    0.776421    4.186310
C    0.594811   -1.735112    3.973650
H   -0.483336   -1.896914    3.860834
H    0.825567   -1.752931    5.043584
H    1.135943   -2.568343    3.513742
C    2.547941   -0.293807    3.400449
H    3.001413   -1.037588    2.734756
H    2.904572   -0.504906    4.414952
H    2.911752    0.702624    3.129397
C   -2.817243    1.602000   -1.156212
C   -2.983013   -0.907210   -1.416936
H   -0.586247   -0.234435    2.152124
N   -3.687455    2.380756   -1.317640
N   -3.934260   -1.520642   -1.746430
H   -2.058539    0.127093    0.562135
C   -2.884929    0.140353    1.889186
O   -4.164532   -0.030308    1.453404
O   -2.322720   -0.736613    2.586016
H   -2.684466    1.217892    2.015652
H   -4.353899   -0.984710    1.439487
C   -1.171358    0.371986   -2.928245
H   -0.433430    1.152069   -3.152793
H   -0.811623   -0.581542   -3.336627
H   -2.103612    0.629612   -3.445954
83
TS3,7-Co-NH2 Gsolv= -2157.755379 Hsolv= -2157.641471 E= -2158.40048950
Co   -1.598157    0.181795   -0.920022
P   -0.015860   -1.416951   -0.551531
P    0.106325    1.505165   -0.297987
N    2.250288   -0.006147   -1.082430
N    0.506387   -0.220267    1.990573
C    1.487797   -1.125720   -1.607424
H    2.080898   -2.040453   -1.571063
H    1.140581   -0.972364   -2.641283
C    1.592033    1.250369   -1.392667
H    1.249864    1.314354   -2.439190
H    2.268609    2.087560   -1.214282
C    0.790372   -1.404437    1.128708
H    0.419987   -2.273928    1.672563
H    1.873667   -1.492747    0.999816
C    0.820881    1.104475    1.373960
H    1.908890    1.205208    1.304589
H    0.436420    1.859268    2.062381
C   -0.410854   -3.244462   -0.752738
C   -0.838338   -3.462097   -2.203956
H   -1.723655   -2.874194   -2.470741
H   -1.084378   -4.523635   -2.343646
H   -0.031589   -3.215413   -2.906097
C    0.802459   -4.127036   -0.454836
H    1.189396   -3.999469    0.563442
H    1.626157   -3.971069   -1.161419
H    0.489688   -5.176022   -0.550562
C   -1.543392   -3.608776    0.207406
H   -1.219452   -3.586599    1.256093
H   -1.871950   -4.634451   -0.009660
H   -2.411546   -2.948151    0.102621
C    3.725024   -0.036760   -1.343216
C    4.298987   -1.367138   -0.856970
H    3.991907   -1.577514    0.176927
H    5.393213   -1.311535   -0.876635
H    4.017416   -2.218828   -1.486619
C    4.036000    0.147975   -2.826337
H    3.561845   -0.635623   -3.431377
H    5.117881    0.094469   -3.000168
H    3.689579    1.123399   -3.191546
C    4.400280    1.063153   -0.523756
H    4.151257    2.075580   -0.861628
H    5.487758    0.961590   -0.614164
H    4.139467    0.977975    0.540591
C   -0.070540    3.374781   -0.168201
C    1.206441    4.034124    0.355338
H    1.451006    3.735041    1.381315
H    1.043751    5.120604    0.367425
H    2.080683    3.847446   -0.279200
C   -0.367386    3.893808   -1.575043
H    0.470908    3.718644   -2.261013
H   -0.530317    4.978983   -1.524087
H   -1.269995    3.440355   -2.001549
C   -1.222023    3.709977    0.777383
H   -2.169280    3.267241    0.453389
H   -1.350896    4.800889    0.795343
H   -1.021019    3.391918    1.809115
C    1.138961   -0.348410    3.424269
C    0.540153    0.760263    4.280695
H    0.938807    1.749780    4.036252
H    0.799326    0.559157    5.325224
H   -0.555018    0.784774    4.207341
C    0.741491   -1.702499    3.996868
H   -0.336557   -1.885223    3.915911
H    1.000790   -1.702326    5.060354
H    1.285128   -2.532167    3.533819
C    2.649615   -0.227744    3.354195
H    3.102506   -0.972554    2.689043
H    3.037914   -0.411722    4.362330
H    2.983301    0.771898    3.056854
C   -2.865397    1.533681   -1.207987
C   -3.014420   -0.996009   -1.323465
H   -0.519818   -0.266392    2.189425
N   -3.732428    2.297123   -1.436781
N   -3.965746   -1.629248   -1.607127
H   -2.115914    0.133632    0.580432
C   -2.793989    0.164839    1.852216
O   -4.116802    0.014185    1.511464
O   -2.221589   -0.720276    2.549494
H   -2.593441    1.241133    2.006106
H   -4.309097   -0.938853    1.484096
N   -1.087853    0.247365   -2.829970
H   -1.952199    0.006487   -3.321727
H   -0.982212    1.241621   -3.053902
83
TS3,7-Co-NO2 Gsolv= -2306.902706 Hsolv= -2306.788635 E= -2307.53262075
Co   -1.727665    0.175672   -0.402882
P   -0.052991   -1.392261   -0.562136
P    0.072650    1.530261    0.008901
N    1.988072    0.196828   -1.425662
N    1.029180   -0.421905    1.919783
C    1.149719   -0.890413   -1.896282
H    1.755141   -1.774571   -2.108734
H    0.591638   -0.652211   -2.816289
C    1.266853    1.454493   -1.420771
H    0.714377    1.657552   -2.353923
H    1.956428    2.286230   -1.269508
C    1.099488   -1.479782    0.892110
H    0.862058   -2.416454    1.399065
H    2.111501   -1.557720    0.476647
C    1.134660    0.969398    1.426542
H    2.169573    1.210244    1.150287
H    0.846150    1.611713    2.262456
C   -0.450946   -3.216726   -0.818435
C   -1.185116   -3.392479   -2.145578
H   -2.142158   -2.862216   -2.166312
H   -1.387412   -4.462800   -2.285119
H   -0.580787   -3.054482   -2.996816
C    0.835058   -4.047113   -0.855012
H    1.415513   -3.995619    0.073056
H    1.489524   -3.777682   -1.692440
H    0.547208   -5.097749   -0.995465
C   -1.327702   -3.686486    0.343344
H   -0.789193   -3.692404    1.299770
H   -1.641758   -4.719476    0.141861
H   -2.232864   -3.079680    0.456855
C    3.369273    0.232604   -2.013663
C    4.114600   -1.036328   -1.603758
H    4.186414   -1.109819   -0.510021
H    5.133102   -0.998912   -2.007092
H    3.658451   -1.957670   -1.984002
C    3.320379    0.355002   -3.534507
H    2.857853   -0.524478   -3.999563
H    4.334989    0.448674   -3.940670
H    2.755489    1.245787   -3.839820
C    4.145947    1.412643   -1.430831
H    3.835881    2.379591   -1.843741
H    5.206892    1.292098   -1.676351
H    4.055929    1.450645   -0.336088
C   -0.120602    3.361798    0.428430
C    1.245073    3.987920    0.727459
H    1.733446    3.554729    1.607946
H    1.079960    5.052450    0.941283
H    1.939983    3.933977   -0.119083
C   -0.752419    4.081637   -0.760739
H   -0.140451    4.000431   -1.667520
H   -0.836315    5.147574   -0.510585
H   -1.757319    3.708084   -0.983111
C   -1.013912    3.506102    1.659369
H   -2.003540    3.061844    1.511283
H   -1.155074    4.577592    1.855251
H   -0.564231    3.070237    2.560314
C    2.045078   -0.683081    3.062519
C    1.841098    0.384184    4.133561
H    2.223226    1.365197    3.830835
H    2.397986    0.084038    5.027195
H    0.785152    0.483787    4.414129
C    1.753410   -2.052308    3.670304
H    0.702668   -2.159956    3.962892
H    2.362783   -2.156339    4.574153
H    2.025881   -2.879518    3.006578
C    3.481123   -0.648518    2.558200
H    3.695961   -1.453904    1.846636
H    4.141135   -0.794381    3.421099
H    3.752840    0.310266    2.101828
C   -3.070824    1.491547   -0.133105
C   -3.186376   -1.024430   -0.623211
H   -0.079797   -0.571479    2.470236
N   -3.984950    2.209433    0.032133
N   -4.161287   -1.665810   -0.751329
H   -1.912689   -0.147196    1.199216
C   -2.159704   -0.154160    2.415948
O   -3.423834   -0.680926    2.548490
O   -1.190025   -0.838909    2.981392
H   -2.214890    0.929599    2.616773
H   -3.355808   -1.649778    2.512178
N   -1.748444    0.539307   -2.303419
O   -1.812281   -0.393336   -3.103691
O   -1.729074    1.702296   -2.705335
82
TS3,7-Co-OH Gsolv= -2177.649907 Hsolv= -2177.537657 E= -2178.28248988
Co   -1.659985    0.238867   -0.766525
P   -0.072567   -1.392153   -0.541533
P    0.104372    1.533353   -0.120996
N    2.148491    0.051226   -1.155254
N    0.634344   -0.313922    2.026423
C    1.344683   -1.034672   -1.686515
H    1.933566   -1.952298   -1.749348
H    0.934287   -0.830299   -2.688461
C    1.487293    1.327994   -1.347100
H    1.064726    1.460035   -2.356361
H    2.181222    2.149852   -1.164895
C    0.803838   -1.452217    1.094297
H    0.406576   -2.330817    1.606989
H    1.865776   -1.623100    0.877613
C    0.924085    1.028385    1.467080
H    2.004158    1.161032    1.323752
H    0.580278    1.752826    2.209459
C   -0.520265   -3.195500   -0.800600
C   -0.944960   -3.366443   -2.258117
H   -1.777805   -2.708669   -2.530756
H   -1.274249   -4.403255   -2.409672
H   -0.112028   -3.179000   -2.947260
C    0.674655   -4.107677   -0.515923
H    0.981692   -4.093431    0.536096
H    1.548447   -3.876119   -1.137084
H    0.375303   -5.138273   -0.750123
C   -1.664031   -3.550725    0.148709
H   -1.385551   -3.420035    1.203285
H   -1.920152   -4.609456    0.006656
H   -2.564600   -2.959504   -0.047729
C    3.604195   -0.001319   -1.506941
C    4.209109   -1.281412   -0.931442
H    4.077139   -1.321529    0.158666
H    5.284963   -1.293852   -1.141128
H    3.794093   -2.198422   -1.365226
C    3.813007    0.049918   -3.018340
H    3.379068   -0.826015   -3.517067
H    4.883868    0.069649   -3.255728
H    3.359193    0.952518   -3.448428
C    4.331953    1.169166   -0.846150
H    4.143829    2.129567   -1.339854
H    5.412044    0.993296   -0.902084
H    4.059470    1.258471    0.215062
C   -0.077153    3.388944    0.111199
C    1.229143    4.012542    0.607545
H    1.495869    3.686039    1.619470
H    1.087329    5.101113    0.646384
H    2.081383    3.822085   -0.055746
C   -0.443345    3.986226   -1.246575
H    0.369880    3.876043   -1.974782
H   -0.629901    5.061040   -1.118454
H   -1.351413    3.537649   -1.666510
C   -1.178331    3.664828    1.132652
H   -2.156639    3.313755    0.790394
H   -1.246376    4.750293    1.286450
H   -0.965778    3.209526    2.109240
C    1.422474   -0.549652    3.343052
C    1.117301    0.600399    4.297681
H    1.606852    1.534833    4.003676
H    1.503645    0.333617    5.286821
H    0.039225    0.776818    4.395943
C    0.940563   -1.853353    3.972760
H   -0.150047   -1.882138    4.077809
H    1.374364   -1.925656    4.975610
H    1.269529   -2.739763    3.420380
C    2.921673   -0.629634    3.092329
H    3.201877   -1.494165    2.479905
H    3.415269   -0.748818    4.063859
H    3.329570    0.278113    2.633017
C   -2.951887    1.628521   -0.876537
C   -3.094042   -0.890123   -1.301543
H   -0.536302   -0.333668    2.369395
N   -3.840365    2.390950   -0.977441
N   -4.044714   -1.468252   -1.679345
H   -2.155689   -0.037072    0.794633
C   -2.625377    0.079721    1.895401
O   -3.867800   -0.545199    1.845771
O   -1.759369   -0.450756    2.741958
H   -2.813634    1.163539    1.976609
H   -3.719089   -1.504127    1.886657
O   -1.168760    0.491103   -2.580829
H   -2.006786    0.591327   -3.051021
84
TS3,7-Co Gsolv= -2290.947029 Hsolv= -2290.830617 E= -2291.58949050
Co   -1.697015    0.251811   -0.369447
P   -0.066231   -1.274325   -0.798791
P    0.087349    1.491871    0.230841
N    2.020638    0.387054   -1.365293
N    1.041163   -0.737970    1.809807
C    1.207037   -0.633214   -2.003301
H    1.823074   -1.492496   -2.273456
H    0.692214   -0.287933   -2.913001
C    1.283110    1.627326   -1.198641
H    0.716981    1.924391   -2.098532
H    1.968260    2.445646   -0.968059
C    1.065491   -1.650157    0.634351
H    0.775434   -2.629867    1.013988
H    2.088773   -1.704721    0.248727
C    1.204582    0.709451    1.500256
H    2.234630    0.879563    1.173164
H    1.035333    1.240471    2.437198
C   -0.481605   -3.035035   -1.336453
C   -1.175142   -2.991390   -2.696392
H   -2.105311   -2.414049   -2.674722
H   -1.422840   -4.020303   -2.990410
H   -0.522562   -2.572637   -3.472897
C    0.781830   -3.890731   -1.460246
H    1.330829   -3.997883   -0.517589
H    1.474112   -3.517632   -2.224485
H    0.474334   -4.899152   -1.768654
C   -1.408636   -3.648630   -0.286559
H   -0.922445   -3.765205    0.690675
H   -1.699797   -4.652298   -0.625089
H   -2.324411   -3.063948   -0.147359
C    3.415217    0.548910   -1.895266
C    4.085993   -0.818791   -2.012441
H    3.964867   -1.404094   -1.090206
H    5.159118   -0.671486   -2.177727
H    3.715729   -1.409877   -2.857791
C    3.413889    1.233785   -3.259981
H    2.797738    0.677551   -3.978644
H    4.433193    1.284314   -3.662103
H    3.031351    2.260259   -3.199129
C    4.237167    1.358468   -0.892902
H    3.855877    2.372527   -0.726519
H    5.260359    1.464608   -1.271691
H    4.288050    0.842630    0.075889
C   -0.062747    3.225006    0.969757
C    1.316038    3.807037    1.289291
H    1.892323    3.201559    1.998312
H    1.163527    4.789713    1.755746
H    1.925664    3.968227    0.392603
C   -0.757866    4.137202   -0.037496
H   -0.201043    4.207865   -0.980431
H   -0.812698    5.146853    0.391418
H   -1.778339    3.808583   -0.256866
C   -0.888338    3.142723    2.253727
H   -1.880811    2.712844    2.081643
H   -1.027812    4.162088    2.638578
H   -0.390052    2.566615    3.044459
C    2.034459   -1.198738    2.940361
C    1.716612   -0.379179    4.184227
H    2.052073    0.660014    4.106704
H    2.251864   -0.825750    5.028401
H    0.645060   -0.394886    4.420994
C    1.776151   -2.672926    3.221483
H    0.713398   -2.880149    3.393858
H    2.319699   -2.936972    4.134296
H    2.148211   -3.326245    2.425300
C    3.473386   -0.988350    2.507654
H    3.719639   -1.517079    1.579476
H    4.112122   -1.403136    3.295735
H    3.736498    0.069339    2.402151
C   -3.008730    1.484550    0.176195
C   -3.158519   -0.831104   -0.857812
H    0.100697   -0.880599    2.252054
N   -3.904197    2.161136    0.528133
N   -4.139335   -1.414932   -1.142484
H   -1.862007   -0.347896    1.121788
C   -2.258727   -0.638003    2.448715
O   -3.579798   -1.006361    2.316600
O   -1.421753   -1.490949    2.873260
H   -2.221563    0.414169    2.783261
H   -3.603890   -1.966113    2.164268
C   -1.742719    0.911158   -2.203998
O   -1.595031    0.240768   -3.220136
O   -2.038860    2.229455   -2.355419
H   -2.074788    2.413968   -3.313753
83
TS6,3-Co-NH2 Gsolv= -2157.755666 Hsolv= -2157.643070 E= -2158.40028768
Co    1.656663    0.589677   -0.805137
P   -0.279104    1.571657   -0.128906
P    0.333816   -1.245683   -0.763906
N   -2.118336   -0.119472   -1.201807
N   -0.532879   -0.481648    1.899326
C   -1.666538    1.256989   -1.318863
H   -2.471564    1.947256   -1.061345
H   -1.299680    1.510265   -2.326121
C   -1.169900   -1.014549   -1.836777
H   -0.833764   -0.664884   -2.826785
H   -1.610219   -2.003385   -1.965226
C   -1.005788    0.859431    1.429714
H   -0.758113    1.551457    2.237718
H   -2.093003    0.828021    1.308864
C   -0.452919   -1.580803    0.885327
H   -1.463589   -1.956494    0.698383
H    0.142487   -2.370016    1.351336
C   -0.359426    3.413885    0.243589
C   -0.074543    4.149024   -1.065843
H    0.900194    3.879167   -1.488032
H   -0.067802    5.229548   -0.868191
H   -0.847881    3.956688   -1.820053
C   -1.738398    3.824650    0.764452
H   -1.993593    3.349180    1.719090
H   -2.545313    3.625241    0.049699
H   -1.723197    4.909277    0.938400
C    0.693622    3.763280    1.293104
H    0.507265    3.267743    2.254892
H    0.657952    4.846138    1.474518
H    1.707354    3.512781    0.966396
C   -3.559525   -0.345639   -1.543508
C   -4.428604    0.458420   -0.577941
H   -4.213036    0.181642    0.463065
H   -5.483893    0.237661   -0.775641
H   -4.309882    1.543111   -0.680659
C   -3.864015    0.053853   -2.984839
H   -3.704283    1.126869   -3.149647
H   -4.910677   -0.166953   -3.228103
H   -3.233696   -0.501885   -3.691353
C   -3.906335   -1.819235   -1.333362
H   -3.506540   -2.474154   -2.116171
H   -4.995783   -1.935329   -1.353146
H   -3.546973   -2.176305   -0.357365
C    0.948160   -2.967186   -1.235253
C   -0.133980   -4.026128   -1.008853
H   -0.403725   -4.133910    0.048627
H    0.270419   -4.992896   -1.338200
H   -1.049449   -3.848278   -1.585190
C    1.317489   -2.918619   -2.717951
H    0.450668   -2.707412   -3.356225
H    1.711897   -3.900545   -3.012326
H    2.095443   -2.172865   -2.922455
C    2.173819   -3.339462   -0.406178
H    2.999020   -2.634758   -0.544250
H    2.520179   -4.330213   -0.730830
H    1.948104   -3.409258    0.665220
C   -1.337175   -0.957156    3.176176
C   -0.695031   -2.246588    3.670288
H   -0.935354   -3.106842    3.037272
H   -1.095025   -2.457481    4.667259
H    0.394592   -2.156398    3.758531
C   -1.212723    0.123612    4.241502
H   -0.168728    0.395720    4.430795
H   -1.627928   -0.280829    5.170371
H   -1.786447    1.024004    4.000456
C   -2.798970   -1.185474    2.836519
H   -3.316970   -0.263081    2.552517
H   -3.281858   -1.557211    3.747407
H   -2.955110   -1.941108    2.058643
C    3.233210   -0.281813   -1.373194
C    2.722467    2.154180   -0.843551
N    4.252114   -0.714918   -1.771055
N    3.471652    3.055665   -0.941666
H    1.946488    0.610388    0.754035
H    2.436650   -0.135506    0.955345
H    0.431702   -0.331469    2.267734
O    3.184721   -0.987877    1.722029
C    2.920253   -0.751684    2.948857
H    3.619641   -1.203338    3.679291
O    1.965715   -0.067767    3.366223
N    1.187366    0.923321   -2.681898
H    1.956633    1.496693   -3.035818
H    1.332000    0.039656   -3.178645
84
TS6,3-Co Gsolv= -2290.946627 Hsolv= -2290.830175 E= -2291.58766372
Co    1.557521   -0.820438    0.106654
P   -0.434559   -1.245265   -0.872849
P    0.287376    0.670690    1.282237
N   -2.158034   -0.538141    1.131389
N   -0.675698    1.612525   -1.274532
C   -1.716612   -1.712032    0.401688
H   -2.552450   -2.161926   -0.138746
H   -1.291957   -2.497096    1.050070
C   -1.177821   -0.125977    2.117595
H   -0.812712   -0.947532    2.754427
H   -1.597669    0.639289    2.772505
C   -1.239576    0.270152   -1.596646
H   -1.215266    0.171061   -2.681828
H   -2.278196    0.260268   -1.257393
C   -0.595425    1.898899    0.186125
H   -1.612536    2.028018    0.571286
H   -0.053920    2.839875    0.280302
C   -0.623531   -2.448949   -2.311945
C   -0.191847   -3.841637   -1.860486
H    0.864897   -3.874998   -1.577803
H   -0.341254   -4.535544   -2.698491
H   -0.792387   -4.205050   -1.017065
C   -2.081509   -2.510844   -2.774268
H   -2.488420   -1.538998   -3.077151
H   -2.744989   -2.947680   -2.019075
H   -2.122835   -3.164855   -3.655778
C    0.259622   -1.971199   -3.464451
H   -0.082518   -1.020666   -3.893748
H    0.214453   -2.721324   -4.265320
H    1.308256   -1.862274   -3.168157
C   -3.590145   -0.573515    1.577496
C   -4.487024   -0.577638    0.340401
H   -4.339020    0.337897   -0.248568
H   -5.536333   -0.610243    0.655847
H   -4.325173   -1.440187   -0.316712
C   -3.869255   -1.796940    2.447525
H   -3.757298   -2.732010    1.884991
H   -4.896147   -1.763876    2.831647
H   -3.189630   -1.827457    3.309684
C   -3.921551    0.693612    2.363256
H   -3.507641    0.691348    3.378322
H   -5.009775    0.766812    2.467398
H   -3.572604    1.594259    1.839289
C    1.036603    1.859756    2.544385
C   -0.019221    2.846477    3.051542
H   -0.413786    3.502843    2.267397
H    0.462996    3.492646    3.797215
H   -0.861096    2.352321    3.551155
C    1.569163    1.059409    3.730459
H    0.772547    0.503498    4.240470
H    1.997503    1.765531    4.454418
H    2.355800    0.357165    3.438224
C    2.175041    2.632998    1.879585
H    2.969301    1.971821    1.518109
H    2.614431    3.306073    2.628181
H    1.835348    3.258995    1.044099
C   -1.452824    2.744030   -2.074010
C   -1.016764    4.104806   -1.552557
H   -1.410518    4.316203   -0.552790
H   -1.433204    4.857443   -2.230189
H    0.071724    4.221833   -1.551861
C   -1.056341    2.603103   -3.535664
H    0.028065    2.688177   -3.669337
H   -1.528914    3.421326   -4.089282
H   -1.402655    1.669251   -3.990406
C   -2.951068    2.577479   -1.894173
H   -3.349423    1.703324   -2.419320
H   -3.428391    3.462625   -2.328804
H   -3.247007    2.534877   -0.838820
C    3.191105   -0.472177    1.001181
C    2.603858   -1.954122   -0.990495
N    4.243246   -0.357632    1.511337
N    3.349517   -2.602841   -1.625803
H    1.609398    0.270354   -1.070338
H    2.435616    0.576133   -1.031659
H    0.299767    1.688890   -1.633451
O    3.593273    1.346712   -1.444622
C    3.141065    2.446778   -1.898560
H    3.906366    3.172614   -2.242108
O    1.937709    2.765016   -1.987183
C    1.340791   -2.294809    1.350022
O    1.200866   -3.475263    1.059436
O    1.396852   -1.957340    2.660101
H    1.300729   -2.776941    3.182059
83
TS7,1-Co-NH2 Gsolv= -2157.755551 Hsolv= -2157.642745 E= -2158.40101514
Co   -1.663693    0.323191   -0.874238
P   -0.248027   -1.403964   -0.484389
P    0.251138    1.500195   -0.340954
N    2.156358   -0.267492   -1.165679
N    0.527109   -0.113493    1.996540
C    1.248712   -1.316092   -1.585995
H    1.734465   -2.289222   -1.507560
H    0.894558   -1.202513   -2.625486
C    1.622956    1.039352   -1.506998
H    1.218975    1.091770   -2.530324
H    2.395177    1.803961   -1.401501
C    0.486558   -1.382367    1.221975
H   -0.134746   -2.071745    1.800857
H    1.493363   -1.810812    1.143538
C    1.057936    1.071327    1.278081
H    2.131800    0.955336    1.090173
H    0.902878    1.926143    1.939322
C   -0.801509   -3.199694   -0.628143
C   -1.151468   -3.444883   -2.095987
H   -1.930559   -2.761146   -2.454998
H   -1.534978   -4.468937   -2.199082
H   -0.276940   -3.354436   -2.751703
C    0.305733   -4.163432   -0.194858
H    0.553894   -4.067188    0.868938
H    1.228294   -4.059444   -0.778170
H   -0.060821   -5.187301   -0.349733
C   -2.027885   -3.439239    0.248636
H   -1.807429   -3.319691    1.317501
H   -2.358131   -4.476865    0.103204
H   -2.863450   -2.783571   -0.013931
C    3.599333   -0.467870   -1.521519
C    4.034054   -1.883443   -1.144885
H    3.719195   -2.145443   -0.125139
H    5.127795   -1.938801   -1.181900
H    3.656193   -2.646398   -1.835411
C    3.843875   -0.244588   -3.012420
H    3.205556   -0.900192   -3.619547
H    4.887433   -0.469973   -3.264328
H    3.648844    0.794276   -3.306209
C    4.448808    0.496169   -0.694671
H    4.234002    1.552329   -0.894838
H    5.507241    0.338166   -0.932637
H    4.313071    0.312990    0.379869
C    0.243273    3.379623   -0.299848
C    1.620161    3.944255    0.055352
H    1.983005    3.612892    1.035775
H    1.535744    5.038993    0.095787
H    2.383187    3.708716   -0.695546
C   -0.151344    3.869239   -1.692742
H    0.581025    3.566812   -2.452062
H   -0.184478    4.967259   -1.684185
H   -1.138979    3.506543   -1.998346
C   -0.771814    3.839113    0.745478
H   -1.768436    3.416836    0.576145
H   -0.856901    4.933228    0.695359
H   -0.458567    3.583293    1.766237
C    1.249862   -0.324583    3.358291
C    1.087013    0.939335    4.198125
H    1.678976    1.779295    3.820835
H    1.452773    0.720856    5.206852
H    0.039291    1.248542    4.281481
C    0.573688   -1.486314    4.079707
H   -0.517039   -1.368352    4.109187
H    0.936305   -1.503758    5.112589
H    0.815904   -2.458216    3.637100
C    2.729886   -0.618450    3.163666
H    2.914670   -1.524271    2.575431
H    3.168214   -0.782785    4.154800
H    3.268532    0.219562    2.707303
C   -2.806182    1.826078   -1.075440
C   -3.186199   -0.688063   -1.323496
H   -0.567913    0.194098    2.310964
N   -3.610980    2.670691   -1.222884
N   -4.190200   -1.212858   -1.639135
H   -2.215669    0.143549    0.773932
C   -2.708162    0.359876    1.811919
O   -3.439986   -0.807641    2.120770
O   -1.760113    0.679942    2.686424
H   -3.459617    1.141897    1.611455
H   -2.800404   -1.486228    2.390813
N   -1.196913    0.407594   -2.739648
H   -1.304331   -0.546447   -3.098833
H   -1.978471    0.895170   -3.186684
84
TS7,1 Gsolv= -2290.945319 Hsolv= -2290.831513 E= -2291.58997388
Co   -1.741981    0.309666   -0.294815
P   -0.191238   -1.317662   -0.712864
P    0.151984    1.519786    0.121991
N    1.947004    0.226626   -1.478013
N    1.029717   -0.619908    1.827926
C    1.071305   -0.810655   -1.986905
H    1.645293   -1.713447   -2.199677
H    0.536931   -0.528306   -2.907595
C    1.256544    1.500264   -1.384621
H    0.654950    1.740745   -2.278330
H    1.973688    2.314404   -1.258002
C    0.881780   -1.651065    0.768782
H    0.431382   -2.521475    1.253438
H    1.867801   -1.943558    0.387615
C    1.307194    0.758452    1.364575
H    2.314851    0.825979    0.941770
H    1.255285    1.393144    2.249973
C   -0.671350   -3.084517   -1.186096
C   -1.343477   -3.056498   -2.557507
H   -2.258487   -2.453906   -2.558642
H   -1.616567   -4.085553   -2.827034
H   -0.674207   -2.675993   -3.338830
C    0.564999   -3.986076   -1.249798
H    1.073169   -4.084306   -0.283344
H    1.297330   -3.662615   -1.998770
H    0.229119   -4.990407   -1.541241
C   -1.638179   -3.648603   -0.147215
H   -1.172463   -3.771613    0.838872
H   -1.952349   -4.647703   -0.478591
H   -2.537951   -3.035655   -0.037346
C    3.315049    0.293313   -2.090596
C    3.917899   -1.108752   -2.156140
H    3.802033   -1.638504   -1.199985
H    4.990025   -1.023171   -2.365449
H    3.487353   -1.723088   -2.955359
C    3.265326    0.890855   -3.494686
H    2.574337    0.328039   -4.136209
H    4.258103    0.852253   -3.959403
H    2.946751    1.940486   -3.480136
C    4.220694    1.126847   -1.185886
H    3.869870    2.155181   -1.039612
H    5.217555    1.193679   -1.637187
H    4.327256    0.654427   -0.199731
C    0.094824    3.298757    0.747354
C    1.509523    3.860058    0.908620
H    2.145741    3.264121    1.573387
H    1.422207    4.859546    1.355733
H    2.024458    3.980572   -0.051584
C   -0.662648    4.164537   -0.255653
H   -0.204752    4.135846   -1.252608
H   -0.629399    5.204800    0.094969
H   -1.712938    3.871588   -0.343992
C   -0.619037    3.313712    2.100078
H   -1.594558    2.815357    2.064506
H   -0.786954    4.359723    2.389694
H   -0.024012    2.849770    2.896707
C    2.071291   -1.072506    2.896495
C    2.013388   -0.103822    4.073829
H    2.416030    0.885173    3.831409
H    2.638675   -0.513596    4.874034
H    0.997178    0.009505    4.466610
C    1.675984   -2.463831    3.379623
H    0.617446   -2.511627    3.665320
H    2.272521   -2.699451    4.266958
H    1.880696   -3.243165    2.637775
C    3.481464   -1.093601    2.325528
H    3.584089   -1.746687    1.451441
H    4.146685   -1.487746    3.102420
H    3.844775   -0.093103    2.065567
C   -2.969164    1.636737    0.265581
C   -3.276872   -0.727951   -0.668902
H    0.034335   -0.539205    2.442404
N   -3.816502    2.360077    0.639158
N   -4.292626   -1.281907   -0.875179
H   -1.902369   -0.420282    1.328157
C   -2.164169   -0.521901    2.465132
O   -2.742950   -1.804385    2.593871
O   -1.068596   -0.320843    3.189487
H   -2.987361    0.193260    2.631159
H   -2.019693   -2.451544    2.575758
C   -1.860229    0.876829   -2.114339
O   -1.721326    0.140067   -3.074311
O   -2.164897    2.174124   -2.293960
H   -2.225402    2.335838   -3.255373
83
TS7'',9-Co-NH2 Gsolv= -2157.753886 Hsolv= -2157.641692 E= -2158.40344498
Co   -1.270472    0.267506   -1.215292
P    0.054836   -1.454365   -0.469988
P    0.463321    1.501085   -0.315921
N    2.518491   -0.281361   -0.531172
N   -0.064319   -0.053959    1.967907
C    1.773762   -1.336388   -1.185456
H    2.249369   -2.303203   -1.017657
H    1.679618   -1.196176   -2.274987
C    2.115536    1.023419   -1.019804
H    2.027181    1.067530   -2.117431
H    2.831815    1.785847   -0.705759
C    0.406038   -1.329854    1.354972
H   -0.123740   -2.146818    1.844353
H    1.482067   -1.439226    1.531584
C    0.727237    1.118991    1.490427
H    1.789942    0.931435    1.676583
H    0.410984    1.988824    2.066464
C   -0.410818   -3.265858   -0.668588
C   -0.435413   -3.569599   -2.166106
H   -1.142699   -2.927794   -2.704951
H   -0.753416   -4.611221   -2.309577
H    0.555985   -3.461115   -2.623906
C    0.604787   -4.178744    0.020852
H    0.639246   -4.033367    1.107069
H    1.621573   -4.073208   -0.375513
H    0.297644   -5.218713   -0.155062
C   -1.788747   -3.501754   -0.055314
H   -1.811736   -3.270935    1.018989
H   -2.044302   -4.564453   -0.166074
H   -2.566149   -2.915586   -0.555901
C    3.992679   -0.477917   -0.370584
C    4.283683   -1.902782    0.096881
H    3.640176   -2.187525    0.940869
H    5.323835   -1.954672    0.437797
H    4.173953   -2.648944   -0.698718
C    4.734673   -0.213494   -1.678899
H    4.341255   -0.848719   -2.483965
H    5.802750   -0.437177   -1.566240
H    4.647005    0.834070   -1.992946
C    4.488515    0.456671    0.731846
H    4.305977    1.517415    0.522534
H    5.571670    0.336441    0.852019
H    4.010954    0.206981    1.689906
C    0.442108    3.379252   -0.338872
C    1.659751    3.965017    0.377478
H    1.737798    3.645462    1.423833
H    1.560149    5.059242    0.379387
H    2.602684    3.729353   -0.129173
C    0.456173    3.816798   -1.802894
H    1.373251    3.499152   -2.315179
H    0.416161    4.913823   -1.845068
H   -0.405576    3.427515   -2.357586
C   -0.831943    3.863343    0.350802
H   -1.735828    3.483259   -0.137330
H   -0.861978    4.960436    0.302328
H   -0.865541    3.583696    1.412523
C   -0.232222   -0.118744    3.509739
C   -0.889441    1.182698    3.956397
H   -0.208824    2.039702    3.935876
H   -1.214823    1.061266    4.994495
H   -1.777606    1.412974    3.352167
C   -1.180520   -1.271263    3.821251
H   -2.090255   -1.220051    3.206148
H   -1.483577   -1.188887    4.869852
H   -0.718524   -2.256360    3.701271
C    1.117450   -0.315634    4.169456
H    1.599038   -1.247624    3.851531
H    0.963395   -0.374595    5.252724
H    1.797651    0.522047    3.976990
C   -2.310287    1.724749   -1.853409
C   -2.612558   -0.822412   -1.986011
H   -1.043469    0.101828    1.593794
N   -3.039755    2.540810   -2.284671
N   -3.466456   -1.409312   -2.543331
H   -4.389629    0.073328   -0.010475
C   -3.939142   -0.335642    0.913098
O   -2.257025    0.412449    0.555883
O   -4.324829    0.073088    2.035729
H   -3.549474   -1.364501    0.794574
H   -2.468421    1.351282    0.672207
N   -0.336884    0.240790   -2.920127
H   -0.983592    0.678796   -3.580444
H   -0.334096   -0.732505   -3.239097
84
TS7'',9-Co Gsolv= -2290.945292 Hsolv= -2290.830064 E= -2291.59189349
Co   -1.296226    0.459851   -0.970490
P    0.036028   -1.398395   -0.622297
P    0.466205    1.505195    0.068122
N    2.504720   -0.221745   -0.521266
N    0.007085   -0.476101    2.041681
C    1.750073   -1.153856   -1.331715
H    2.224372   -2.135337   -1.322666
H    1.652495   -0.847396   -2.386059
C    2.099051    1.148516   -0.763669
H    2.006112    1.394113   -1.835174
H    2.828476    1.841123   -0.337242
C    0.444977   -1.609319    1.183239
H   -0.067622   -2.504305    1.533682
H    1.526482   -1.744579    1.295764
C    0.778483    0.763913    1.753260
H    1.847528    0.553637    1.859140
H    0.487035    1.510270    2.490821
C   -0.458718   -3.162695   -1.088384
C   -0.600481   -3.266368   -2.604566
H   -1.387295   -2.610949   -2.992406
H   -0.868506   -4.301888   -2.854382
H    0.337118   -3.032824   -3.124256
C    0.606081   -4.159357   -0.621704
H    0.770753   -4.147078    0.462002
H    1.571665   -4.019331   -1.121221
H    0.254733   -5.167126   -0.881168
C   -1.791446   -3.497111   -0.421767
H   -1.744272   -3.453426    0.674896
H   -2.065312   -4.525857   -0.692524
H   -2.594920   -2.836278   -0.764104
C    3.983902   -0.439843   -0.419794
C    4.283751   -1.924370   -0.222295
H    3.661130   -2.358486    0.572119
H    5.332197   -2.033034    0.076990
H    4.152266   -2.515262   -1.136197
C    4.701351    0.055936   -1.673040
H    4.295111   -0.429922   -2.570446
H    5.771329   -0.179820   -1.619803
H    4.608316    1.141957   -1.795874
C    4.497770    0.284504    0.823592
H    4.300281    1.363163    0.817663
H    5.584648    0.159039    0.893758
H    4.048320   -0.143909    1.730612
C    0.464781    3.345973    0.489307
C    1.720265    3.713486    1.283970
H    1.827508    3.149242    2.217622
H    1.645856    4.774926    1.556424
H    2.639106    3.595350    0.698389
C    0.441860    4.164733   -0.798809
H    1.316787    3.963462   -1.429617
H    0.464579    5.229331   -0.529674
H   -0.462610    3.984908   -1.388250
C   -0.779651    3.655532    1.321328
H   -1.702878    3.425718    0.777681
H   -0.784651    4.730292    1.547428
H   -0.796880    3.122326    2.280987
C   -0.075964   -0.832730    3.552695
C   -0.658948    0.372358    4.281305
H    0.053208    1.196675    4.390338
H   -0.935677    0.056715    5.292179
H   -1.567269    0.741214    3.786083
C   -1.045303   -2.000391    3.691742
H   -1.990418   -1.803800    3.165777
H   -1.275772   -2.125737    4.754545
H   -0.629753   -2.951541    3.344330
C    1.299238   -1.186582    4.081049
H    1.718443   -2.071536    3.589067
H    1.203644   -1.415718    5.148372
H    2.006138   -0.354325    3.983813
C   -2.356960    2.000189   -1.252757
C   -2.708920   -0.484445   -1.815514
H   -0.988801   -0.253539    1.756034
N   -3.116231    2.882426   -1.416678
N   -3.619883   -0.981989   -2.366376
H   -4.377268    0.049732    0.357511
C   -3.865894   -0.511942    1.161712
O   -2.222627    0.284255    0.850836
O   -4.180482   -0.315575    2.363605
H   -3.501304   -1.504773    0.835514
H   -2.414875    1.185412    1.152166
C   -0.556316    0.694324   -2.729120
O   -0.406690   -0.174459   -3.577783
O   -0.206033    1.965592   -3.040939
H    0.143964    1.961827   -3.952460
83
TS8,7''-Co-NH2 Gsolv= -2157.755379 Hsolv= -2157.644878 E= -2158.40574027
Co   -1.942303    0.106838   -0.434794
P   -0.195129   -1.431022   -0.434369
P   -0.149884    1.502459   -0.238438
N    1.805710    0.103500   -1.526570
N    1.023230   -0.176371    1.860557
C    0.974098   -1.048933   -1.833267
H    1.595802   -1.934839   -1.964805
H    0.362390   -0.913711   -2.737850
C    1.036606    1.327090   -1.656566
H    0.465321    1.389004   -2.598592
H    1.695787    2.196169   -1.612492
C    0.989687   -1.389419    0.998208
H    0.706298   -2.214379    1.658788
H    1.986959   -1.595863    0.594886
C    0.968334    1.162569    1.209561
H    1.973332    1.454601    0.884549
H    0.642447    1.855002    1.991524
C   -0.497305   -3.288505   -0.611392
C   -1.164197   -3.509859   -1.968672
H   -2.108592   -2.960172   -2.057420
H   -1.387444   -4.579781   -2.079069
H   -0.512139   -3.221794   -2.802554
C    0.809400   -4.083205   -0.547611
H    1.302236   -4.006973    0.428855
H    1.530543   -3.802263   -1.323735
H    0.565871   -5.143070   -0.704020
C   -1.415834   -3.776381    0.505816
H   -0.960969   -3.658917    1.497949
H   -1.601014   -4.849169    0.357453
H   -2.383763   -3.265549    0.499952
C    3.144751    0.119306   -2.201158
C    3.906624   -1.156057   -1.840479
H    3.935058   -1.307540   -0.752769
H    4.939353   -1.067685   -2.196281
H    3.492605   -2.057171   -2.307182
C    3.012099    0.228663   -3.718539
H    2.459287   -0.622809   -4.135222
H    4.004384    0.241144   -4.186052
H    2.496407    1.152126   -4.011653
C    3.961076    1.296033   -1.667182
H    3.593189    2.270627   -2.007660
H    4.992538    1.209017   -2.026913
H    3.983219    1.294712   -0.568433
C   -0.382672    3.364806   -0.070028
C    0.934534    4.075302    0.249686
H    1.306378    3.838804    1.253595
H    0.749309    5.157679    0.220566
H    1.731298    3.862837   -0.473813
C   -0.921420    3.869539   -1.409117
H   -0.179837    3.776011   -2.211991
H   -1.166348    4.935724   -1.309983
H   -1.835195    3.344983   -1.714051
C   -1.383324    3.654645    1.046479
H   -2.373207    3.237090    0.832531
H   -1.493932    4.743206    1.143626
H   -1.045289    3.273379    2.019623
C    2.206505   -0.239627    2.877651
C    2.057019    0.924465    3.850820
H    2.279878    1.892606    3.389363
H    2.777710    0.781362    4.662798
H    1.055376    0.961489    4.294356
C    2.111687   -1.551816    3.647907
H    1.125259   -1.689799    4.103853
H    2.853689   -1.520514    4.452659
H    2.346844   -2.423351    3.028111
C    3.553841   -0.156331    2.177713
H    3.731139   -0.991585    1.490878
H    4.327571   -0.205952    2.952484
H    3.699730    0.786525    1.639259
C   -3.287009    1.424203   -0.619614
C   -3.358072   -1.165992   -0.553113
H    0.109482   -0.260451    2.520050
N   -4.198675    2.154219   -0.758494
N   -4.304040   -1.860302   -0.629922
H   -3.031678   -0.683261    3.304736
C   -2.105764   -0.714350    2.700087
O   -2.324416    0.231150    1.599749
O   -1.009134   -0.405064    3.410492
H   -2.068383   -1.686558    2.172427
H   -2.314512    1.126123    1.971685
N   -1.820088    0.094746   -2.361271
H   -2.756346   -0.165757   -2.680866
H   -1.759245    1.076406   -2.646782
84
TS8,7''-Co Gsolv= -2290.945515 Hsolv= -2290.832403 E= -2291.59325834
Co   -1.877357   -0.006068    0.039934
P   -0.105612   -1.406268   -0.439683
P   -0.160722    1.517300    0.020711
N    1.597012    0.325354   -1.721539
N    1.441415   -0.260647    1.721339
C    0.736588   -0.809976   -1.999629
H    1.329667   -1.650763   -2.362039
H   -0.028858   -0.605408   -2.766831
C    0.816644    1.540128   -1.563299
H    0.116002    1.722042   -2.393886
H    1.480234    2.404258   -1.490028
C    1.335826   -1.358819    0.732216
H    1.268724   -2.277927    1.319412
H    2.236798   -1.399296    0.111023
C    1.178266    1.125861    1.255982
H    2.093889    1.548400    0.828362
H    0.925685    1.695968    2.154541
C   -0.276069   -3.280879   -0.665004
C   -1.192354   -3.552016   -1.855089
H   -2.196719   -3.144143   -1.702722
H   -1.282897   -4.639601   -1.978800
H   -0.788211   -3.145039   -2.790465
C    1.087755   -3.927692   -0.927769
H    1.775920   -3.848159   -0.078253
H    1.590841   -3.536897   -1.820114
H    0.915531   -4.998675   -1.099987
C   -0.879879   -3.893343    0.596554
H   -0.253735   -3.735375    1.484640
H   -0.961824   -4.978211    0.444833
H   -1.883498   -3.506646    0.800551
C    2.789411    0.456587   -2.624713
C    3.595622   -0.841420   -2.589598
H    3.803910   -1.152678   -1.556517
H    4.555638   -0.677640   -3.091738
H    3.107216   -1.670199   -3.114764
C    2.375726    0.765779   -4.061483
H    1.733259   -0.023347   -4.472916
H    3.262784    0.838126   -4.702721
H    1.838356    1.719960   -4.130991
C    3.698181    1.564903   -2.095384
H    3.272677    2.568147   -2.210651
H    4.636772    1.557581   -2.660815
H    3.938144    1.403978   -1.035527
C   -0.446635    3.343042    0.437495
C    0.881712    4.090419    0.586887
H    1.470958    3.748996    1.445536
H    0.648499    5.149832    0.758692
H    1.510217    4.040094   -0.310257
C   -1.251437    3.983187   -0.691996
H   -0.718694    3.952171   -1.650440
H   -1.414709    5.039440   -0.439138
H   -2.231730    3.513154   -0.820124
C   -1.227670    3.451559    1.746075
H   -2.214607    2.981825    1.676440
H   -1.382260    4.516410    1.966429
H   -0.690634    3.020481    2.600975
C    2.796910   -0.330443    2.497816
C    2.728129    0.664326    3.650899
H    2.749315    1.705702    3.312143
H    3.611528    0.512626    4.279940
H    1.840101    0.506998    4.273369
C    2.960718   -1.739700    3.056910
H    2.078420   -2.065554    3.618513
H    3.812396   -1.729680    3.745152
H    3.185392   -2.477935    2.279336
C    3.981462   -0.000497    1.602103
H    4.063940   -0.667553    0.736048
H    4.889359   -0.135270    2.201099
H    3.979678    1.038316    1.253967
C   -3.314334    1.207334    0.263834
C   -3.192136   -1.373958    0.185020
H    0.672607   -0.520063    2.521744
N   -4.271532    1.871275    0.417391
N   -4.071562   -2.140284    0.326826
H   -2.225892   -1.071121    3.854219
C   -1.445939   -1.088131    3.070421
O   -1.810261   -0.029526    2.126213
O   -0.207670   -0.908179    3.564228
H   -1.580186   -2.002102    2.462358
H   -1.739795    0.825407    2.577421
C   -2.296108    0.133582   -1.823809
O   -2.679236   -0.767244   -2.553168
O   -2.199886    1.385472   -2.321165
H   -2.449798    1.354633   -3.264296
80
TS9,10-Co Gsolv= -2176.525674 Hsolv= -2176.415637 E= -2177.13956817
Co    1.762861    0.141968   -0.011913
P   -0.070141    1.516573   -0.198888
P    0.162048   -1.484589   -0.179468
N   -1.796701   -0.129532   -1.535978
N   -0.928956   -0.042815    1.967515
C   -1.112020    1.136459   -1.699818
H   -1.835182    1.949015   -1.778350
H   -0.468565    1.180945   -2.593352
C   -0.897315   -1.255816   -1.700529
H   -0.230033   -1.156667   -2.575051
H   -1.466534   -2.178452   -1.834861
C   -1.285521    1.153072    1.167793
H   -1.287320    2.015567    1.833339
H   -2.287749    1.032663    0.737821
C   -1.102597   -1.283237    1.174504
H   -2.105924   -1.310778    0.734676
H   -0.990653   -2.131808    1.848178
C    0.040859    3.397238   -0.099942
C    0.866116    3.927842   -1.269331
H    1.898977    3.564775   -1.243459
H    0.890748    5.024186   -1.204904
H    0.426248    3.662445   -2.238896
C   -1.356369    4.019767   -0.158130
H   -2.038312    3.636947    0.610476
H   -1.832255    3.894139   -1.137809
H   -1.251144    5.099756    0.012951
C    0.710450    3.772520    1.221769
H    0.106538    3.495339    2.095366
H    0.836567    4.863342    1.248947
H    1.702165    3.319280    1.327619
C   -3.126211   -0.272330   -2.211389
C   -3.957065    0.992226   -2.002247
H   -3.951553    1.306362   -0.949242
H   -4.994727    0.780766   -2.283622
H   -3.624813    1.832189   -2.623406
C   -2.962507   -0.525766   -3.708495
H   -2.356759    0.264532   -4.172079
H   -3.940791   -0.532916   -4.204712
H   -2.482354   -1.491539   -3.909489
C   -3.889267   -1.417388   -1.547709
H   -3.373114   -2.382714   -1.608344
H   -4.859629   -1.543340   -2.042303
H   -4.075649   -1.191635   -0.488229
C    0.528654   -3.331081   -0.048576
C   -0.771367   -4.137201   -0.106777
H   -1.501084   -3.846539    0.657977
H   -0.522038   -5.192500    0.068864
H   -1.254919   -4.080259   -1.088919
C    1.426909   -3.761882   -1.203777
H    0.968045   -3.558338   -2.179584
H    1.586944   -4.846272   -1.131881
H    2.405789   -3.274025   -1.165427
C    1.237313   -3.592014    1.280838
H    2.161390   -3.011240    1.375100
H    1.504720   -4.656443    1.325499
H    0.602707   -3.382097    2.151241
C   -1.599579   -0.093955    3.353257
C   -1.003881   -1.271762    4.118481
H   -1.348460   -2.245033    3.753953
H   -1.320518   -1.197456    5.163883
H    0.093652   -1.249929    4.097545
C   -1.246311    1.187702    4.101642
H   -0.166417    1.382639    4.077668
H   -1.541044    1.064500    5.148850
H   -1.777217    2.068315    3.725503
C   -3.103758   -0.240545    3.210094
H   -3.549643    0.604050    2.671507
H   -3.546966   -0.265768    4.212046
H   -3.381977   -1.171312    2.701831
C    3.235909   -1.026078    0.191087
C    3.051722    1.529374    0.106279
H    0.196718    0.039867    2.140802
N    4.208336   -1.660871    0.375294
N    3.927763    2.308379    0.197432
O    1.569191    0.182846    2.016255
H    1.986531   -0.623608    2.345706
C    2.067548    0.190933   -1.910923
O    1.991166    1.178449   -2.633003
O    2.445423   -0.982637   -2.478835
H    2.590123   -0.817727   -3.430228
80
10Mn Gsolv= -2175.987409 Hsolv= -2175.875312 E= -2176.60121133
Mn    1.867950    0.134417    0.260200
P   -0.061543    1.506668   -0.110491
P    0.156192   -1.470655   -0.144821
N   -1.586029   -0.089508   -1.754397
N   -1.266538   -0.096336    1.846955
C   -0.891162    1.185539   -1.756653
H   -1.601695    1.999546   -1.919601
H   -0.123893    1.254321   -2.545311
C   -0.663068   -1.205710   -1.810657
H    0.128263   -1.081945   -2.572592
H   -1.196251   -2.127133   -2.048963
C   -1.464292    1.123681    1.063151
H   -1.514625    1.969533    1.750122
H   -2.401833    1.104192    0.482177
C   -1.313203   -1.290354    1.000871
H   -2.229650   -1.333030    0.388543
H   -1.299622   -2.169867    1.645454
C    0.020782    3.387708    0.030358
C    0.924396    3.931284   -1.073296
H    1.937397    3.515692   -1.023298
H    1.004692    5.021576   -0.961357
H    0.517653    3.730226   -2.072599
C   -1.358762    4.034619   -0.093502
H   -2.050026    3.723157    0.698423
H   -1.833728    3.837734   -1.062439
H   -1.239882    5.123941   -0.008928
C    0.618386    3.726196    1.395767
H    0.009962    3.348218    2.228848
H    0.674931    4.818543    1.500674
H    1.633119    3.327617    1.512096
C   -2.795298   -0.155180   -2.630601
C   -3.849162    0.807498   -2.082594
H   -4.136188    0.521704   -1.060821
H   -4.745818    0.765878   -2.712511
H   -3.519999    1.853035   -2.067253
C   -2.456689    0.189034   -4.080204
H   -2.119423    1.227578   -4.185105
H   -3.337399    0.060711   -4.721742
H   -1.665047   -0.469836   -4.462064
C   -3.410324   -1.553277   -2.579011
H   -2.838541   -2.296412   -3.146871
H   -4.410004   -1.514182   -3.026424
H   -3.519234   -1.906035   -1.544090
C    0.457368   -3.332470   -0.043014
C   -0.828670   -4.131394   -0.256241
H   -1.605663   -3.903212    0.482828
H   -0.594153   -5.200600   -0.157857
H   -1.254207   -3.986857   -1.257131
C    1.471652   -3.735481   -1.109564
H    1.113738   -3.512069   -2.122940
H    1.638872   -4.820066   -1.049547
H    2.439503   -3.241480   -0.968808
C    1.025198   -3.638023    1.342612
H    1.966438   -3.106495    1.528235
H    1.233376   -4.714671    1.414628
H    0.326967   -3.386941    2.152330
C   -2.146228   -0.185605    3.069865
C   -1.707597   -1.388288    3.906116
H   -1.967456   -2.351029    3.452619
H   -2.214445   -1.351664    4.876737
H   -0.624660   -1.367068    4.090289
C   -1.934448    1.061849    3.928007
H   -0.865506    1.252205    4.094211
H   -2.404114    0.905163    4.905397
H   -2.389214    1.962593    3.501274
C   -3.621314   -0.315894    2.702585
H   -3.970619    0.543608    2.116275
H   -4.227104   -0.361599    3.615751
H   -3.818726   -1.230100    2.129146
C    3.179911   -1.000147    0.525445
C    3.033390    1.437739    0.435564
H    0.321131    0.017042    2.362080
O    1.322508    0.133270    2.404021
H    1.658772   -0.683510    2.796392
C    2.346534    0.210459   -1.655201
O    2.307850    1.178852   -2.430070
O    2.876105   -0.942953   -2.216921
H    3.098930   -0.729702   -3.142006
O    3.884256    2.249281    0.478971
O    4.114290   -1.696041    0.690712
83
11Mn Gsolv= -2215.192280 Hsolv= -2215.077122 E= -2215.83117570
Mn    1.936209    0.040579    0.259239
P    0.119707    1.506327   -0.134768
P    0.174228   -1.454876   -0.166924
N   -1.463482    0.015993   -1.814741
N   -1.553873   -0.031490    1.678432
C   -0.706806    1.258890   -1.789377
H   -1.377738    2.108740   -1.928827
H    0.072648    1.311471   -2.565586
C   -0.576424   -1.136666   -1.850986
H    0.245876   -1.030916   -2.580756
H   -1.134701   -2.033859   -2.125563
C   -1.349711    1.272604    0.987234
H   -1.229740    2.006406    1.788214
H   -2.244043    1.533238    0.411921
C   -1.347561   -1.278504    0.893075
H   -2.218590   -1.470042    0.258571
H   -1.274850   -2.075810    1.635176
C    0.330134    3.376072    0.031614
C    1.250566    3.852765   -1.090510
H    2.220437    3.342401   -1.080060
H    1.436371    4.927611   -0.959542
H    0.797445    3.713175   -2.080184
C   -1.001269    4.124182   -0.059611
H   -1.663220    3.918584    0.789883
H   -1.550604    3.911182   -0.985203
H   -0.790913    5.202436   -0.048893
C    0.978298    3.664442    1.385294
H    0.381365    3.298984    2.231534
H    1.079130    4.752162    1.502743
H    1.980303    3.229407    1.467602
C   -2.587683   -0.022247   -2.807359
C   -3.507545    1.177050   -2.578781
H   -3.797461    1.258342   -1.521835
H   -4.420685    1.044024   -3.169727
H   -3.065276    2.128543   -2.894203
C   -2.071896   -0.006994   -4.244293
H   -1.482287    0.896208   -4.447591
H   -2.911631   -0.020095   -4.950127
H   -1.446230   -0.882916   -4.457324
C   -3.426285   -1.277441   -2.567768
H   -2.909266   -2.206284   -2.833782
H   -4.326254   -1.232289   -3.191518
H   -3.744743   -1.341774   -1.517990
C    0.381441   -3.329933   -0.054071
C   -0.936155   -4.074339   -0.277278
H   -1.675967   -3.881758    0.508575
H   -0.726398   -5.152645   -0.262003
H   -1.395687   -3.849322   -1.247604
C    1.385727   -3.763830   -1.118072
H    1.038625   -3.530782   -2.133010
H    1.520459   -4.852343   -1.055046
H    2.366048   -3.297741   -0.972054
C    0.928146   -3.666535    1.333173
H    1.916723   -3.226913    1.503826
H    1.033442   -4.757135    1.414583
H    0.265750   -3.340863    2.146260
C   -2.931614   -0.060076    2.414089
C   -3.009734   -1.344988    3.231141
H   -3.143320   -2.234923    2.606809
H   -3.884782   -1.276281    3.885663
H   -2.126400   -1.481137    3.866103
C   -2.994223    1.136378    3.356896
H   -2.120788    1.181619    4.017628
H   -3.884547    1.024674    3.984505
H   -3.091568    2.089276    2.826213
C   -4.089397   -0.006328    1.429211
H   -4.122600    0.926150    0.855154
H   -5.016214   -0.057196    2.012199
H   -4.099585   -0.853012    0.733653
C    3.161432   -1.159427    0.649678
C    3.186737    1.264003    0.464512
H    1.371562    0.297047    1.974339
H   -0.812566   -0.069635    2.502719
C    1.429828   -0.005690    3.082690
H    2.022622    0.830625    3.504628
H    2.051073   -0.918379    3.139532
O    0.177235   -0.136089    3.602237
C    2.501541    0.056733   -1.627427
O    2.433706    0.990601   -2.436009
O    3.116598   -1.085785   -2.104980
H    3.371166   -0.908605   -3.029736
O    4.092849    2.005512    0.544008
O    4.034558   -1.890256    0.933528
83
12Mn Gsolv= -2215.223222 Hsolv= -2215.107495 E= -2215.86283372
Mn   -1.796729    0.201773   -0.295033
P   -0.049459   -1.449369   -0.388891
P    0.169886    1.515998   -0.014024
N    2.071060    0.045179   -1.335127
N    0.790999   -0.319978    2.030534
C    1.218668   -1.067464   -1.714584
H    1.822238   -1.967631   -1.849403
H    0.678726   -0.889701   -2.660185
C    1.371614    1.310294   -1.435404
H    0.812060    1.426617   -2.381374
H    2.077511    2.139456   -1.373195
C    1.026434   -1.455308    1.136549
H    0.771625   -2.372145    1.670210
H    2.080004   -1.532389    0.818381
C    1.220319    0.944954    1.427881
H    2.269739    0.910621    1.089810
H    1.133763    1.728776    2.182004
C   -0.384692   -3.299856   -0.603929
C   -1.016359   -3.536726   -1.973199
H   -1.961588   -2.994831   -2.093299
H   -1.229239   -4.609274   -2.083867
H   -0.346510   -3.246526   -2.792673
C    0.894233   -4.131328   -0.495254
H    1.386861   -4.032360    0.479069
H    1.624521   -3.892527   -1.277599
H    0.629333   -5.190985   -0.617101
C   -1.359899   -3.740992    0.485369
H   -0.951703   -3.607311    1.497008
H   -1.573192   -4.811694    0.359769
H   -2.313610   -3.203876    0.424874
C    3.461677   -0.006777   -1.882291
C    4.181457   -1.211870   -1.276691
H    4.234544   -1.116290   -0.182986
H    5.206178   -1.258164   -1.664235
H    3.707727   -2.171305   -1.515321
C    3.461715   -0.090724   -3.407979
H    3.018077   -1.028130   -3.765394
H    4.486728   -0.040755   -3.796063
H    2.897836    0.745575   -3.843039
C    4.244737    1.232212   -1.448709
H    3.959362    2.136724   -1.998310
H    5.309171    1.064282   -1.648637
H    4.129847    1.421759   -0.372493
C    0.117225    3.378614    0.296403
C    1.507421    3.956810    0.563227
H    1.987268    3.528497    1.451155
H    1.404976    5.036360    0.742092
H    2.189126    3.835689   -0.287820
C   -0.481800    4.068213   -0.926272
H    0.117937    3.902195   -1.830395
H   -0.513045    5.151350   -0.743226
H   -1.506444    3.734812   -1.124756
C   -0.777305    3.627602    1.509575
H   -1.793018    3.243363    1.357847
H   -0.851933    4.710203    1.682945
H   -0.377045    3.176156    2.427363
C    1.316373   -0.526588    3.430675
C    0.808456    0.606254    4.323451
H    1.268961    1.575169    4.101879
H    1.053536    0.374645    5.366035
H   -0.282553    0.711232    4.249435
C    0.746585   -1.831283    3.988430
H   -0.339126   -1.892348    3.826915
H    0.927761   -1.866086    5.068319
H    1.216620   -2.723766    3.560714
C    2.841093   -0.571897    3.466159
H    3.238489   -1.371906    2.828379
H    3.181248   -0.765547    4.490698
H    3.284243    0.378707    3.144987
C   -2.962151    1.512651   -0.234392
C   -3.135320   -0.903500   -0.557983
H   -0.875826   -0.158392    2.124400
O   -1.824342    0.082667    1.889642
C   -2.738978   -0.793244    2.527271
H   -2.582020   -1.838268    2.225430
H   -2.647307   -0.716880    3.618744
H   -3.753609   -0.494610    2.241403
C   -1.752370    0.380860   -2.265064
O   -1.701690   -0.506146   -3.131113
O   -1.863051    1.666046   -2.778851
H   -1.863532    1.583318   -3.750565
O   -4.073330   -1.571548   -0.800726
O   -3.802849    2.335558   -0.232162
76
1Mn-NO2 Gsolv= -2115.560005 Hsolv= -2115.452132 E= -2116.13856273
Mn    1.383202   -0.091525   -0.553241
P   -0.218416    1.601597   -0.242969
P   -0.434890   -1.545991   -0.275708
N   -2.559909    0.173643   -0.047822
N    0.692813   -0.058492    1.597546
C   -2.013545    1.361453   -0.671539
H   -2.544626    2.242149   -0.311743
H   -2.104542    1.355200   -1.774579
C   -2.154381   -1.021446   -0.757802
H   -2.170411   -0.895928   -1.856864
H   -2.821018   -1.853585   -0.524468
C   -0.086195    1.220983    1.555466
H    0.492302    2.018399    2.026482
H   -1.049705    1.143859    2.078183
C   -0.246575   -1.221023    1.529368
H   -1.183900   -1.050454    2.078004
H    0.238699   -2.104309    1.949820
C    0.067911    3.443472   -0.510131
C    0.342587    3.622372   -2.002896
H    1.266240    3.111434   -2.306617
H    0.460199    4.691783   -2.226411
H   -0.480458    3.240551   -2.621743
C   -1.150352    4.266325   -0.091116
H   -1.479691    4.021808    0.929466
H   -1.998500    4.138485   -0.773432
H   -0.879352    5.330761   -0.107741
C    1.269895    3.926628    0.296639
H    1.066053    3.937522    1.374514
H    1.489314    4.961092   -0.001238
H    2.175078    3.338920    0.118724
C   -4.003286    0.261222    0.334792
C   -4.176729    1.386944    1.354049
H   -3.539200    1.212929    2.231355
H   -5.219285    1.411150    1.691840
H   -3.952018    2.382782    0.954699
C   -4.893334    0.499613   -0.882622
H   -4.682431    1.466760   -1.356142
H   -5.951197    0.496265   -0.591694
H   -4.751215   -0.289824   -1.632947
C   -4.424660   -1.031836    1.032587
H   -4.558206   -1.872006    0.341524
H   -5.391036   -0.874938    1.524928
H   -3.694883   -1.320697    1.801505
C   -0.476398   -3.403789   -0.523824
C   -1.448091   -4.052580    0.460662
H   -1.105702   -3.951522    1.498329
H   -1.511386   -5.127289    0.239611
H   -2.464881   -3.646316    0.393241
C   -0.916436   -3.658883   -1.965537
H   -1.956189   -3.362247   -2.146657
H   -0.838835   -4.733782   -2.178781
H   -0.274111   -3.129516   -2.683907
C    0.917469   -3.984699   -0.321926
H    1.609667   -3.643970   -1.100690
H    0.857593   -5.079840   -0.387007
H    1.340243   -3.733795    0.660242
C    1.616068   -0.112731    2.813964
C    2.265250   -1.487615    2.951544
H    1.586075   -2.249521    3.349728
H    3.091116   -1.401913    3.667002
H    2.684664   -1.843325    2.004324
C    2.743318    0.899196    2.637691
H    3.433704    0.578908    1.848066
H    3.312347    0.955663    3.573165
H    2.398252    1.913349    2.408192
C    0.825853    0.180689    4.088525
H    0.470874    1.216009    4.136392
H    1.474181    0.015646    4.956897
H   -0.037709   -0.488832    4.188662
C    2.647456   -1.321831   -0.465273
C    2.747340    1.029164   -0.620538
O    3.727627    1.651573   -0.781302
O    3.592489   -2.015358   -0.449291
N    1.334507   -0.149312   -2.512912
O    2.339652   -0.418399   -3.210419
O    0.268051    0.076632   -3.126641
77
1'Mn Gsolv= -2099.589248 Hsolv= -2099.480847 E= -2100.17922189
Mn    1.409509   -0.617634   -0.823332
P    0.407261    1.394263   -0.128651
P   -0.704311   -1.391141   -0.207228
N   -2.272924    0.832532   -0.574972
N    0.107802   -0.165404    2.113668
C   -1.201559    1.695472   -1.033448
H   -1.469171    2.741191   -0.875245
H   -0.993685    1.577282   -2.114423
C   -2.099392   -0.515633   -1.078334
H   -1.876664   -0.547296   -2.163396
H   -3.006529   -1.099249   -0.915119
C   -0.059182    1.212499    1.664126
H    0.639448    1.857110    2.201518
H   -1.076286    1.615029    1.830111
C   -0.969581   -1.007060    1.596338
H   -1.973207   -0.565556    1.738479
H   -0.960233   -1.968591    2.113819
C    1.221558    3.092205   -0.210970
C    1.381202    3.454995   -1.686102
H    1.932502    2.680987   -2.237763
H    1.951094    4.390988   -1.767765
H    0.416478    3.612011   -2.183954
C    0.376878    4.146825    0.505391
H    0.335848    3.976437    1.588016
H   -0.651386    4.215460    0.130524
H    0.843337    5.129792    0.350047
C    2.597372    3.042604    0.448626
H    2.562058    2.650293    1.474443
H    2.999201    4.063989    0.500737
H    3.305978    2.441286   -0.128640
C   -3.650008    1.403186   -0.708812
C   -3.736194    2.690107    0.111335
H   -3.434626    2.507149    1.151654
H   -4.772572    3.046781    0.115544
H   -3.125296    3.506527   -0.289831
C   -4.006506    1.683426   -2.167258
H   -3.340290    2.436200   -2.607570
H   -5.032844    2.063290   -2.245144
H   -3.942994    0.769919   -2.773020
C   -4.663705    0.427477   -0.110129
H   -4.839817   -0.452524   -0.739017
H   -5.629256    0.934302   -0.002264
H   -4.345292    0.088572    0.885396
C   -1.160555   -3.206954   -0.373154
C   -2.544486   -3.506735    0.202478
H   -2.619890   -3.249860    1.266549
H   -2.736731   -4.585221    0.113830
H   -3.350225   -2.992152   -0.334656
C   -1.134930   -3.550300   -1.861627
H   -1.920098   -3.020875   -2.416276
H   -1.310623   -4.627403   -1.990094
H   -0.169129   -3.311249   -2.325853
C   -0.121476   -4.036460    0.378108
H    0.898769   -3.851047    0.023300
H   -0.337186   -5.103317    0.228118
H   -0.143303   -3.846633    1.459527
C    0.371805   -0.328278    3.578858
C    0.803278   -1.770719    3.842617
H   -0.003869   -2.499415    3.707242
H    1.138461   -1.864937    4.881972
H    1.640428   -2.051540    3.188173
C    1.538555    0.568531    3.992830
H    2.394324    0.451488    3.314013
H    1.866240    0.284478    4.999262
H    1.271895    1.630380    4.038983
C   -0.853090    0.014863    4.424428
H   -1.186382    1.044845    4.241753
H   -0.613720   -0.071602    5.491625
H   -1.692654   -0.660499    4.217987
C    2.102703   -2.139256   -1.397659
O    2.610831   -3.075333   -1.889512
C    3.217154    0.003379   -0.633295
O    3.705112   -0.117154    0.503326
O    4.029692    0.441946   -1.638685
H    4.915124    0.615207   -1.264619
C    1.132550   -0.250409   -2.470500
O    0.974651    0.002982   -3.613936
77
1Mn Gsolv= -2099.587737 Hsolv= -2099.479347 E= -2100.17746144
Mn    1.403606   -0.005387   -0.541287
P   -0.323315    1.568164   -0.265099
P   -0.298475   -1.564377   -0.182388
N   -2.568614   -0.005434   -0.068518
N    0.667054    0.059402    1.663244
C   -2.085746    1.191224   -0.730957
H   -2.686929    2.047939   -0.427244
H   -2.142880    1.128143   -1.834520
C   -2.046621   -1.197231   -0.707703
H   -2.049919   -1.126557   -1.812583
H   -2.650690   -2.067488   -0.444729
C   -0.223597    1.253955    1.549272
H    0.253424    2.117449    2.016330
H   -1.197136    1.103310    2.037723
C   -0.157076   -1.184264    1.618309
H   -1.108837   -1.094913    2.163499
H    0.408772   -2.010078    2.055951
C   -0.176664    3.424336   -0.546641
C    0.024083    3.623561   -2.048259
H    0.965447    3.174755   -2.391993
H    0.061927    4.698782   -2.272195
H   -0.797730    3.189629   -2.633331
C   -1.427656    4.166217   -0.075357
H   -1.707269    3.891638    0.952155
H   -2.290652    3.994733   -0.728760
H   -1.224522    5.245936   -0.087441
C    1.024696    3.982122    0.212388
H    0.857851    3.992906    1.296612
H    1.178541    5.023732   -0.101477
H    1.952868    3.438751    0.009174
C   -4.033116   -0.013107    0.237782
C   -4.354304    1.163136    1.160257
H   -3.734542    1.127524    2.066458
H   -5.405255    1.105226    1.466402
H   -4.219050    2.142943    0.687886
C   -4.875387    0.067501   -1.033415
H   -4.705169    1.008747   -1.571337
H   -5.944073    0.013379   -0.791188
H   -4.645162   -0.764062   -1.712434
C   -4.383371   -1.285796    1.009421
H   -4.398797   -2.183867    0.381522
H   -5.388891   -1.183817    1.432948
H   -3.680566   -1.450206    1.837893
C   -0.207318   -3.428277   -0.377521
C   -1.132310   -4.118349    0.624204
H   -0.795720   -3.970658    1.658121
H   -1.124943   -5.199808    0.428333
H   -2.173967   -3.781176    0.551470
C   -0.623071   -3.758357   -1.811181
H   -1.684944   -3.559926   -1.997721
H   -0.449768   -4.827164   -1.997497
H   -0.030591   -3.192900   -2.544824
C    1.223780   -3.903238   -0.158148
H    1.891283   -3.544377   -0.950118
H    1.239750   -5.001713   -0.183040
H    1.629419   -3.587812    0.812411
C    1.579058    0.138318    2.878091
C    2.401145   -1.140464    3.019751
H    1.821074   -1.990287    3.395677
H    3.197942   -0.958894    3.749865
H    2.876177   -1.424771    2.074277
C    2.566047    1.286450    2.689293
H    3.206770    1.109090    1.815958
H    3.208493    1.346966    3.575418
H    2.088039    2.265538    2.575523
C    0.760964    0.343511    4.151565
H    0.242290    1.308800    4.164954
H    1.428906    0.316706    5.020720
H    0.017259   -0.452575    4.283296
C    2.746903   -1.118647   -0.426183
C    2.658682    1.187577   -0.795047
C    1.272023   -0.187772   -2.480532
O    0.299072    0.088846   -3.198756
O    2.370626   -0.705241   -3.157320
H    2.141646   -0.729043   -4.104942
O    3.577772    1.870875   -1.079905
O    3.743893   -1.747587   -0.388789
79
2Mn Gsolv= -2100.753620 Hsolv= -2100.642206 E= -2101.35763946
Mn   -0.164000   -1.817672   -0.132560
P    1.507340   -0.133711   -0.089840
P   -1.458004    0.149978   -0.063118
N    0.208583    2.018741   -1.231742
N    0.098360    0.635360    2.165751
C    1.357160    1.153116   -1.436407
H    2.273568    1.743136   -1.391682
H    1.343271    0.628230   -2.407290
C   -1.042359    1.316317   -1.463163
H   -1.042463    0.733593   -2.403111
H   -1.861324    2.034918   -1.538255
C    1.336086    0.905647    1.465172
H    2.181646    0.639383    2.101524
H    1.455129    1.968036    1.182136
C   -1.040027    1.176374    1.453550
H   -0.891932    2.221784    1.128086
H   -1.921809    1.150796    2.095811
C    3.348226   -0.560755   -0.071864
C    3.726909   -1.223635   -1.393703
H    3.175656   -2.156019   -1.561746
H    4.797819   -1.469739   -1.372135
H    3.556625   -0.562052   -2.252370
C    4.216688    0.681735    0.131354
H    3.986749    1.216365    1.060768
H    4.144230    1.391260   -0.701812
H    5.266823    0.363410    0.191520
C    3.599091   -1.534409    1.078644
H    3.408479   -1.081779    2.060472
H    4.654162   -1.840644    1.060879
H    2.990338   -2.442500    0.999153
C    0.283068    3.368713   -1.876430
C    1.653213    3.995101   -1.621926
H    1.935852    3.921288   -0.562586
H    1.611250    5.058185   -1.884807
H    2.448019    3.548498   -2.230488
C    0.042707    3.288758   -3.383487
H    0.745443    2.589378   -3.855904
H    0.189560    4.272636   -3.846068
H   -0.978262    2.963824   -3.618527
C   -0.748785    4.285711   -1.219889
H   -1.780540    3.928971   -1.319187
H   -0.707265    5.275332   -1.690372
H   -0.530431    4.410280   -0.150981
C   -3.346367    0.131386   -0.010871
C   -3.919205    1.547734    0.068859
H   -3.496853    2.137995    0.891200
H   -5.002006    1.474955    0.242554
H   -3.781910    2.107134   -0.864188
C   -3.884725   -0.549338   -1.265831
H   -3.550835   -0.048649   -2.183856
H   -4.982932   -0.510146   -1.246876
H   -3.590869   -1.603020   -1.322635
C   -3.778150   -0.656242    1.226347
H   -3.301657   -1.642361    1.285335
H   -4.864661   -0.814561    1.186234
H   -3.562480   -0.120081    2.158815
C    0.109135    0.818710    3.646157
C   -1.186281    0.248388    4.225252
H   -2.066481    0.862966    4.004922
H   -1.103830    0.199446    5.316861
H   -1.366404   -0.768370    3.848793
C    1.259870    0.007613    4.241802
H    1.241591   -1.026753    3.871293
H    1.154674   -0.019248    5.332219
H    2.246486    0.436381    4.032344
C    0.253067    2.288422    4.032513
H    1.193296    2.708677    3.652327
H    0.253915    2.402230    5.123931
H   -0.577145    2.886389    3.635016
C   -1.526772   -2.932287   -0.098240
C    0.931373   -3.190309   -0.312287
C   -0.186265   -1.821538   -2.135047
O    0.758937   -1.670561   -2.919031
O   -1.393011   -2.124208   -2.740657
H   -1.234212   -2.139639   -3.703292
H   -0.031533   -2.177060    1.519857
H   -0.102241   -1.347163    1.557096
O    1.587607   -4.143168   -0.504302
O   -2.385918   -3.731802   -0.091472
79
3Mn Gsolv= -2100.749104 Hsolv= -2100.640353 E= -2101.35948603
Mn   -1.795979    0.428028   -0.190024
P    0.269696    1.479441    0.143059
P   -0.406022   -1.421151    0.087085
N    1.672563   -0.391001    1.580001
N    1.025881   -0.189092   -1.963548
C    1.179037    0.968810    1.698897
H    2.015205    1.658741    1.815306
H    0.496428    1.115674    2.553163
C    0.599924   -1.366552    1.665862
H   -0.099569   -1.164662    2.498219
H    1.016099   -2.362794    1.830958
C    1.536807    0.938393   -1.132360
H    1.743261    1.780158   -1.792219
H    2.464521    0.624034   -0.643027
C    0.985535   -1.451398   -1.172739
H    1.950942   -1.591109   -0.677465
H    0.810971   -2.277312   -1.861349
C    0.488486    3.355603    0.069755
C   -0.314231    3.979248    1.209161
H   -1.383841    3.749292    1.138454
H   -0.203595    5.071633    1.163451
H    0.046808    3.651025    2.192207
C    1.952196    3.774888    0.208361
H    2.603760    3.324755   -0.550575
H    2.364689    3.544172    1.197650
H    2.013802    4.864630    0.081073
C   -0.052291    3.851598   -1.270666
H    0.532820    3.483361   -2.123908
H    0.001277    4.948886   -1.289003
H   -1.098827    3.567951   -1.428313
C    2.897915   -0.738446    2.365532
C    3.923462    0.389929    2.273271
H    4.062775    0.723211    1.235443
H    4.888040    0.019734    2.638885
H    3.662983    1.258334    2.889438
C    2.567855   -0.993239    3.835408
H    2.046256   -0.130332    4.271191
H    3.486857   -1.155100    4.412273
H    1.934838   -1.879560    3.965440
C    3.544462   -1.970906    1.733733
H    2.882922   -2.844658    1.698493
H    4.428386   -2.261557    2.314195
H    3.870268   -1.745858    0.708469
C   -1.004823   -3.210083   -0.032034
C    0.135640   -4.213451    0.142757
H    0.959940   -4.059998   -0.564514
H   -0.261368   -5.222440   -0.036028
H    0.547034   -4.208282    1.158867
C   -2.044655   -3.442900    1.060941
H   -1.633194   -3.272966    2.064474
H   -2.382450   -4.487515    1.013872
H   -2.922956   -2.800531    0.934158
C   -1.650182   -3.412444   -1.402542
H   -2.450069   -2.689397   -1.598516
H   -2.092058   -4.417651   -1.440194
H   -0.924604   -3.347439   -2.223690
C    1.658570   -0.311456   -3.369608
C    0.898625   -1.394528   -4.125574
H    1.129560   -2.407277   -3.780577
H    1.189533   -1.343150   -5.179571
H   -0.186853   -1.233977   -4.068608
C    1.446086    1.015740   -4.087446
H    0.396561    1.335771   -4.030939
H    1.697052    0.876271   -5.143786
H    2.086095    1.819763   -3.710724
C    3.129752   -0.648309   -3.238718
H    3.685227    0.137637   -2.714476
H    3.553582   -0.740310   -4.245082
H    3.287657   -1.602653   -2.722827
C   -3.246204   -0.472511   -0.551520
C   -2.739409    1.889770   -0.374487
H    0.010539    0.049849   -2.126915
C   -2.214010    0.510745    1.776100
H   -1.428999    0.424670   -1.792642
O   -4.268329   -1.012417   -0.796805
O   -3.452196    2.826879   -0.466284
O   -1.928279    1.381481    2.615263
O   -3.050381   -0.486267    2.278622
H   -3.220845   -0.265848    3.213698
82
4'Mn-CH3 Gsolv= -2140.006180 Hsolv= -2139.893038 E= -2140.64340084
Mn    1.651992    0.443397   -0.891825
P   -0.341599    1.514394   -0.188249
P    0.152093   -1.368311   -0.610739
N   -2.319942   -0.228052   -0.966466
N   -0.330716   -0.310015    1.985073
C   -1.839089    1.116508   -1.236748
H   -2.609185    1.849547   -0.987321
H   -1.572459    1.271226   -2.295929
C   -1.450528   -1.224134   -1.565610
H   -1.210544   -1.013609   -2.622326
H   -1.922042   -2.207135   -1.529290
C   -0.989864    0.926962    1.465175
H   -0.800553    1.716869    2.191990
H   -2.067763    0.749000    1.398999
C   -0.545660   -1.509305    1.119090
H   -1.617002   -1.730171    1.075977
H   -0.029175   -2.340083    1.599833
C   -0.417727    3.381563    0.049603
C   -0.235923    4.020742   -1.326075
H    0.690250    3.694709   -1.815251
H   -0.187018    5.112320   -1.210578
H   -1.077528    3.796502   -1.994133
C   -1.737003    3.854991    0.657432
H   -1.897719    3.474134    1.673155
H   -2.607607    3.586554    0.046452
H   -1.716458    4.951725    0.724844
C    0.736883    3.778321    0.967958
H    0.658771    3.314502    1.961438
H    0.723104    4.867485    1.112544
H    1.711321    3.509252    0.544027
C   -3.790730   -0.428164   -1.163499
C   -4.546257    0.448815   -0.165334
H   -4.274118    0.182260    0.865792
H   -5.623840    0.284811   -0.283128
H   -4.372811    1.522360   -0.302020
C   -4.215105   -0.099430   -2.593443
H   -4.058314    0.960249   -2.830312
H   -5.280808   -0.316842   -2.737036
H   -3.650513   -0.702518   -3.317063
C   -4.165965   -1.875064   -0.843908
H   -3.852933   -2.584335   -1.618559
H   -5.256825   -1.949539   -0.770689
H   -3.741279   -2.194286    0.118336
C    0.694673   -3.150059   -0.901027
C   -0.354658   -4.174651   -0.471390
H   -0.528691   -4.173292    0.611253
H    0.009251   -5.177204   -0.736110
H   -1.319776   -4.039238   -0.975529
C    0.967077   -3.298740   -2.397138
H    0.050021   -3.199090   -2.991704
H    1.379194   -4.299007   -2.589172
H    1.695659   -2.563660   -2.761498
C    1.980864   -3.385304   -0.110635
H    2.792713   -2.725879   -0.438823
H    2.310620   -4.422241   -0.263788
H    1.841531   -3.242198    0.970399
C   -0.626860   -0.571834    3.490417
C    0.172993   -1.796272    3.919364
H   -0.257718   -2.735354    3.557386
H    0.167358   -1.840880    5.013072
H    1.220243   -1.729527    3.592794
C   -0.127213    0.636959    4.273228
H    0.907437    0.889723    4.003394
H   -0.143287    0.385132    5.338399
H   -0.756427    1.523163    4.145814
C   -2.112709   -0.789440    3.700163
H   -2.702780    0.101779    3.458948
H   -2.273962   -1.013977    4.760638
H   -2.494833   -1.638975    3.121966
C    2.954654   -0.448144   -1.615602
C    2.596646    1.861826   -1.229220
H    0.697356   -0.116041    1.943263
H    4.020741   -0.503719    0.824774
C    3.277035   -0.252305    1.612444
O    2.179569    0.244635    1.198725
O    3.567474   -0.461277    2.804642
O    3.821281   -0.947049   -2.251584
O    3.259105    2.764443   -1.615837
C    1.052621    0.678099   -2.903311
H    0.554450   -0.214371   -3.310109
H    0.367680    1.528064   -3.042702
H    1.915279    0.874446   -3.561374
81
4'Mn-CHO Gsolv= -2214.040012 Hsolv= -2213.926866 E= -2214.66048829
Mn    1.649758    0.384114   -0.779601
P   -0.386814    1.513661   -0.267419
P    0.164658   -1.411502   -0.425684
N   -2.263960   -0.321576   -1.073771
N   -0.508022   -0.140457    2.030246
C   -1.798226    1.015886   -1.391044
H   -2.599370    1.743747   -1.242914
H   -1.460976    1.114142   -2.438306
C   -1.335390   -1.330516   -1.543508
H   -0.983025   -1.154025   -2.575624
H   -1.800873   -2.316891   -1.525079
C   -1.136244    1.045059    1.376043
H   -1.003986    1.890899    2.050580
H   -2.205502    0.848775    1.247915
C   -0.679890   -1.398342    1.243232
H   -1.750365   -1.592354    1.117629
H   -0.233109   -2.200814    1.829501
C   -0.463921    3.391892   -0.180896
C   -0.144742    3.931588   -1.574030
H    0.837629    3.601784   -1.933496
H   -0.132276    5.029559   -1.536553
H   -0.901206    3.634241   -2.311438
C   -1.835803    3.903869    0.254003
H   -2.126253    3.558788    1.253470
H   -2.630403    3.628930   -0.450165
H   -1.801663    5.001641    0.289195
C    0.599121    3.854003    0.814479
H    0.404726    3.494207    1.834257
H    0.602098    4.952052    0.848900
H    1.605272    3.525899    0.526699
C   -3.720522   -0.565705   -1.320592
C   -4.531601    0.320377   -0.375848
H   -4.308840    0.070756    0.671272
H   -5.600981    0.147068   -0.544652
H   -4.356897    1.393042   -0.519807
C   -4.093152   -0.285866   -2.775147
H   -3.959394    0.771829   -3.033504
H   -5.144334   -0.540718   -2.958160
H   -3.478082   -0.888808   -3.456737
C   -4.075926   -2.011388   -0.977267
H   -3.715537   -2.732571   -1.719819
H   -5.167170   -2.107449   -0.948406
H   -3.686910   -2.296267    0.010221
C    0.730648   -3.205029   -0.509575
C   -0.374323   -4.184475   -0.114181
H   -0.683007   -4.077207    0.932565
H    0.012203   -5.206261   -0.231571
H   -1.266633   -4.102131   -0.746788
C    1.162816   -3.482049   -1.948097
H    0.323698   -3.402385   -2.651327
H    1.552150   -4.507456   -2.012315
H    1.957472   -2.804369   -2.281496
C    1.917764   -3.371967    0.437512
H    2.772620   -2.751738    0.144888
H    2.246279   -4.420108    0.415862
H    1.662105   -3.130585    1.479138
C   -0.894813   -0.285903    3.531891
C   -0.113989   -1.464780    4.098729
H   -0.510840   -2.434136    3.780845
H   -0.190364   -1.430629    5.190057
H    0.951202   -1.405752    3.835667
C   -0.447566    0.985977    4.243580
H    0.594427    1.236689    4.002019
H   -0.507800    0.811723    5.322577
H   -1.084433    1.848766    4.024646
C   -2.389253   -0.499962    3.669755
H   -2.966530    0.366564    3.328670
H   -2.610972   -0.646786    4.732867
H   -2.732192   -1.393607    3.134994
C    3.038299   -0.588859   -1.217994
C    2.646871    1.797455   -1.127520
H    0.521058    0.055202    2.040341
H    3.943084   -0.276757    1.192543
C    3.126417   -0.027343    1.904708
O    2.047228    0.406322    1.383681
O    3.330569   -0.173833    3.123078
C    1.200473    0.463175   -2.655656
O    3.992658   -1.164474   -1.597088
O    3.362558    2.675158   -1.445331
O    1.543454   -0.267529   -3.605223
H    0.572148    1.344770   -2.976324
79
4'Mn-CN Gsolv= -2100.768355 Hsolv= -2100.658231 E= -2101.37791743
Mn    1.465840    0.396344   -1.193485
P   -0.437185    1.474033   -0.363708
P    0.158270   -1.420626   -0.517399
N   -2.387285   -0.427770   -0.754786
N   -0.030883   -0.072671    1.957818
C   -2.008433    0.900361   -1.198333
H   -2.793712    1.619243   -0.952427
H   -1.836924    0.954865   -2.289155
C   -1.524224   -1.438557   -1.330891
H   -1.360262   -1.305288   -2.416713
H   -1.947653   -2.433050   -1.180628
C   -0.846621    1.054572    1.410954
H   -0.633334    1.933103    2.019689
H   -1.907055    0.799007    1.507051
C   -0.332879   -1.375637    1.287687
H   -1.399731   -1.596528    1.405267
H    0.251703   -2.141027    1.797656
C    2.232889    1.797836   -1.889437
O    2.777431    2.680239   -2.460638
O    3.448951   -1.070984   -2.758813
C    2.660682   -0.526152   -2.062856
H    0.597115    0.307025   -2.488169
C   -0.589954    3.349407   -0.337478
C   -0.663110    3.820840   -1.788986
H    0.174799    3.450541   -2.392095
H   -0.630850    4.918813   -1.811551
H   -1.597863    3.508735   -2.271366
C   -1.832702    3.830325    0.410094
H   -1.791428    3.614734    1.484368
H   -2.762663    3.408402    0.009094
H   -1.900533    4.922119    0.305151
C    0.658775    3.908662    0.341289
H    0.770769    3.542618    1.372008
H    0.584232    5.003997    0.386339
H    1.574154    3.658231   -0.207362
C   -3.857334   -0.706469   -0.759253
C   -4.532654    0.209821    0.260456
H   -4.135985    0.022853    1.268433
H   -5.609509    0.004134    0.277155
H   -4.416957    1.276850    0.037801
C   -4.460005   -0.502723   -2.147463
H   -4.399192    0.544593   -2.468422
H   -5.518924   -0.789510   -2.152113
H   -3.942184   -1.122385   -2.892045
C   -4.117941   -2.140145   -0.300008
H   -3.869065   -2.888189   -1.061364
H   -5.186109   -2.252933   -0.082548
H   -3.561003   -2.372496    0.618476
C    0.754747   -3.197589   -0.682153
C   -0.163378   -4.195843    0.023233
H   -0.130741   -4.100214    1.114967
H    0.174790   -5.212559   -0.220508
H   -1.210160   -4.117031   -0.297518
C    0.801211   -3.522493   -2.174830
H   -0.204829   -3.600882   -2.605049
H    1.295307   -4.493679   -2.315550
H    1.362940   -2.776439   -2.750976
C    2.154865   -3.281147   -0.077333
H    2.878801   -2.670665   -0.629480
H    2.500966   -4.323417   -0.113249
H    2.173895   -2.964278    0.975610
C   -0.039112   -0.141301    3.511888
C    0.875392   -1.286942    3.927972
H    0.417487   -2.270986    3.783941
H    1.088302   -1.184701    4.996738
H    1.833261   -1.252586    3.389851
C    0.548346    1.167768    4.027810
H    1.507831    1.395918    3.544236
H    0.732655    1.058820    5.101397
H   -0.125102    2.021920    3.905667
C   -1.452118   -0.351192    4.017948
H   -2.105645    0.498325    3.790438
H   -1.409791   -0.452855    5.108226
H   -1.904158   -1.266382    3.618060
C    3.535703    0.101779    1.022672
O    2.350726    0.488778    0.758148
H    0.963313    0.147282    1.718002
H    4.155387   -0.188346    0.146030
O    4.036104    0.040290    2.160207
84
4'Mn-COCH3 Gsolv= -2253.301404 Hsolv= -2253.184374 E= -2253.94731294
Mn    1.716339    0.425902   -0.423105
P   -0.296419    1.489324    0.390537
P    0.054070   -1.187374   -0.917297
N   -2.217807    0.321239   -1.196778
N   -0.743737   -0.935563    1.801601
C   -1.666828    1.627959   -0.878077
H   -2.440600    2.262213   -0.439119
H   -1.260703    2.151265   -1.755613
C   -1.302991   -0.469781   -1.997581
H   -0.820556    0.105197   -2.808973
H   -1.825173   -1.306196   -2.464292
C   -1.216021    0.471577    1.665421
H   -1.080774    0.950595    2.634237
H   -2.283041    0.457103    1.420216
C   -0.969762   -1.725645    0.557039
H   -2.033256   -1.672747    0.301923
H   -0.701610   -2.757184    0.777508
C   -0.264676    3.154033    1.287346
C    0.181561    4.240378    0.312392
H    1.175564    4.043351   -0.104093
H    0.228370    5.196114    0.852493
H   -0.524280    4.362391   -0.518891
C   -1.632750    3.538004    1.850667
H   -2.020924    2.818744    2.580987
H   -2.386749    3.671971    1.065403
H   -1.533852    4.501095    2.370487
C    0.751149    3.042530    2.424564
H    0.464944    2.297406    3.179584
H    0.822202    4.012767    2.935126
H    1.751646    2.784877    2.055709
C   -3.657795    0.323431   -1.604060
C   -4.502811    0.775314   -0.413012
H   -4.378636    0.081248    0.430453
H   -5.561717    0.775532   -0.697328
H   -4.266448    1.787809   -0.065419
C   -3.892534    1.232356   -2.808579
H   -3.693263    2.284622   -2.570798
H   -4.933149    1.160271   -3.148654
H   -3.244560    0.939821   -3.646169
C   -4.112346   -1.094101   -1.948909
H   -3.738319   -1.444049   -2.918025
H   -5.206453   -1.106687   -2.009775
H   -3.811603   -1.812978   -1.174410
C    0.450509   -2.887995   -1.635845
C   -0.798389   -3.754702   -1.798585
H   -1.326557   -3.937265   -0.855477
H   -0.489566   -4.734730   -2.187915
H   -1.512465   -3.334022   -2.517408
C    1.102263   -2.700167   -3.002903
H    0.461803   -2.137684   -3.695025
H    1.283622   -3.687805   -3.448750
H    2.070341   -2.192675   -2.926807
C    1.438103   -3.574218   -0.690926
H    2.341734   -2.973407   -0.529385
H    1.748704   -4.529676   -1.135706
H    1.001820   -3.799912    0.291302
C   -1.250533   -1.637388    3.094162
C   -0.601797   -3.015225    3.156017
H   -1.053564   -3.734815    2.465404
H   -0.740052   -3.413431    4.166230
H    0.479120   -2.960206    2.963541
C   -0.763343   -0.815559    4.282359
H    0.312598   -0.605626    4.211007
H   -0.930232   -1.400321    5.192495
H   -1.305397    0.127137    4.406049
C   -2.762336   -1.740385    3.078510
H   -3.245171   -0.756797    3.096279
H   -3.072709   -2.276942    3.982382
H   -3.131541   -2.306878    2.215813
C    3.070240   -0.507599   -1.014011
C    2.837346    1.745456   -0.131800
H    0.294021   -0.872327    1.931385
H    3.832298   -0.912983    1.464827
C    2.915054   -0.966304    2.090745
O    1.870993   -0.431733    1.596316
O    2.982676   -1.521615    3.202501
C    1.532054    1.346925   -2.172669
O    4.028480   -1.082344   -1.391349
O    3.630763    2.612219   -0.050521
O    0.946930    2.441193   -2.316112
C    2.239130    0.842738   -3.416653
H    1.915967    1.397810   -4.306865
H    3.319570    0.999689   -3.284356
H    2.092437   -0.229760   -3.576680
85
4'Mn-COOCH3 Gsolv= -2328.511754 Hsolv= -2328.393711 E= -2329.16344533
Mn   -1.702201    0.185379    0.447591
P    0.407722   -0.110763    1.508777
P   -0.273876   -0.281821   -1.405268
N    1.718237   -1.774670   -0.250803
N    1.395227    1.779047   -0.358157
C    1.179791   -1.768098    1.098440
H    1.979501   -1.942781    1.822026
H    0.418786   -2.549927    1.262207
C    0.673613   -1.889030   -1.250910
H   -0.048432   -2.697128   -1.045911
H    1.112296   -2.081823   -2.230757
C    1.760982    1.005445    0.862981
H    2.003070    1.728376    1.640883
H    2.649122    0.406577    0.639216
C    1.171557    0.901266   -1.544317
H    2.090709    0.339142   -1.742990
H    0.962207    1.559235   -2.386128
C    0.650701    0.126139    3.365628
C   -0.203951   -0.900170    4.104253
H   -1.270456   -0.786018    3.881614
H   -0.071028   -0.756021    5.185299
H    0.091233   -1.930574    3.867770
C    2.108758   -0.046471    3.789995
H    2.791170    0.654761    3.295594
H    2.476666   -1.065321    3.619579
H    2.178045    0.144446    4.869935
C    0.173625    1.535750    3.714168
H    0.784399    2.318947    3.244994
H    0.243215    1.676591    4.801507
H   -0.870895    1.700960    3.423803
C    2.927973   -2.637977   -0.437061
C    4.079355   -2.047805    0.376591
H    4.327400   -1.040025    0.014396
H    4.969043   -2.677586    0.258276
H    3.872050   -1.987060    1.451583
C    2.651475   -4.080012   -0.014764
H    2.460485   -4.160568    1.062368
H    3.511329   -4.720207   -0.247887
H    1.779706   -4.481581   -0.549603
C    3.369430   -2.616701   -1.899381
H    2.722172   -3.212554   -2.553261
H    4.374363   -3.047899   -1.970387
H    3.416804   -1.589593   -2.288112
C   -0.879304   -0.232390   -3.196495
C    0.261463   -0.397234   -4.201991
H    1.011927    0.399444   -4.142727
H   -0.164063   -0.360508   -5.214313
H    0.775115   -1.361622   -4.103959
C   -1.888148   -1.358552   -3.411124
H   -1.443264   -2.349236   -3.248768
H   -2.241231   -1.319296   -4.450779
H   -2.761532   -1.260156   -2.757939
C   -1.567454    1.115538   -3.413754
H   -2.422251    1.252536   -2.740321
H   -1.945907    1.159556   -4.444280
H   -0.887532    1.968485   -3.279177
C    2.353122    2.975831   -0.630458
C    1.843503    3.710391   -1.864171
H    2.059728    3.179723   -2.797049
H    2.355606    4.676162   -1.920205
H    0.763872    3.906721   -1.799785
C    2.260015    3.911878    0.569383
H    1.214879    4.146879    0.813378
H    2.761604    4.849717    0.310219
H    2.757535    3.521446    1.462865
C    3.770299    2.478279   -0.834696
H    4.180538    2.006996    0.065219
H    4.400636    3.343378   -1.069779
H    3.848055    1.776432   -1.673454
C   -3.207290    0.226620   -0.454678
C   -2.644902    0.509134    1.892450
H    0.469016    2.223980   -0.157400
H   -3.067899    2.845717   -0.299529
C   -2.005591    3.161361   -0.209840
O   -1.191146    2.262400    0.181150
O   -1.702148    4.336605   -0.479479
C   -2.077229   -1.742961    0.739440
O   -4.260074    0.187947   -0.979193
O   -3.351949    0.685785    2.814828
O   -2.122587   -2.376919    1.802599
O   -2.358056   -2.455005   -0.408754
C   -2.493919   -3.872702   -0.302701
H   -2.625613   -4.239867   -1.324108
H   -1.594547   -4.324853    0.134366
H   -3.364110   -4.152034    0.300695
82
4'Mn-COOH Gsolv= -2289.275628 Hsolv= -2289.161155 E= -2289.90153051
Mn    1.691146    0.531268   -0.364354
P   -0.329807    1.424815    0.492439
P    0.103807   -1.137634   -0.994385
N   -2.218943    0.302283   -1.160693
N   -0.691078   -1.102358    1.736816
C   -1.639151    1.594186   -0.838157
H   -2.408126    2.268085   -0.453236
H   -1.180525    2.091781   -1.710988
C   -1.337221   -0.490764   -1.997203
H   -0.932978    0.062715   -2.859772
H   -1.867036   -1.364870   -2.378607
C   -1.243804    0.280820    1.656364
H   -1.191994    0.706434    2.657743
H   -2.291340    0.215681    1.347124
C   -0.839876   -1.852130    0.454778
H   -1.904998   -1.915846    0.207312
H   -0.449980   -2.854503    0.626219
C   -0.393656    3.026167    1.489345
C    0.109968    4.166097    0.608376
H    1.143093    4.008740    0.279845
H    0.080995    5.099292    1.187566
H   -0.519591    4.307204   -0.279616
C   -1.807470    3.358652    1.964804
H   -2.255010    2.576068    2.588746
H   -2.489210    3.568259    1.131709
H   -1.760211    4.270025    2.576867
C    0.533797    2.859588    2.692666
H    0.193142    2.079370    3.386640
H    0.561304    3.803728    3.253807
H    1.561474    2.621416    2.393390
C   -3.666289    0.331750   -1.541484
C   -4.482443    0.794211   -0.334898
H   -4.378823    0.080245    0.494674
H   -5.543131    0.839023   -0.608847
H   -4.204811    1.789980    0.030064
C   -3.905244    1.247351   -2.740007
H   -3.682357    2.295273   -2.503582
H   -4.952988    1.195665   -3.061151
H   -3.278762    0.944629   -3.589989
C   -4.150715   -1.077215   -1.879382
H   -3.800922   -1.432499   -2.855488
H   -5.245941   -1.071870   -1.918205
H   -3.846470   -1.800952   -1.110111
C    0.631055   -2.732236   -1.855425
C   -0.522241   -3.724729   -2.006306
H   -0.933061   -4.058670   -1.046370
H   -0.142413   -4.618018   -2.521122
H   -1.344306   -3.327659   -2.614282
C    1.160671   -2.376491   -3.242825
H    0.382701   -1.933234   -3.877416
H    1.506868   -3.295920   -3.734619
H    2.007597   -1.682678   -3.199473
C    1.747503   -3.363069   -1.023503
H    2.614713   -2.698722   -0.927606
H    2.084779   -4.282153   -1.522150
H    1.419603   -3.642068   -0.012343
C   -1.189116   -1.881810    2.988770
C   -0.543573   -3.261143    2.968541
H   -0.999603   -3.932973    2.234230
H   -0.683443   -3.717872    3.953495
H    0.537458   -3.198285    2.779640
C   -0.693198   -1.127135    4.217195
H    0.384942   -0.925171    4.155159
H   -0.865514   -1.756141    5.096377
H   -1.222926   -0.185249    4.391046
C   -2.701653   -1.985129    2.973836
H   -3.187598   -1.007987    3.071797
H   -3.006667   -2.592198    3.833712
H   -3.074936   -2.482307    2.070647
C    3.076283   -0.162629   -1.194432
C    2.765464    1.797779    0.205433
H    0.340684   -1.000157    1.882942
H    3.857080   -1.037893    1.150441
C    2.972772   -1.197425    1.805607
O    1.920786   -0.553069    1.483044
O    3.074132   -1.962585    2.779717
C    1.433098    1.484757   -2.082035
O    4.017474   -0.506332   -1.810288
O    3.552148    2.598110    0.553311
O    1.231455    1.007739   -3.208747
O    1.587852    2.863131   -2.065251
H    1.490203    3.170714   -2.985658
79
4'Mn-H Gsolv= -2100.768332 Hsolv= -2100.658226 E= -2101.37791876
Mn    1.466581    0.395541   -1.193021
P   -0.436234    1.473920   -0.363644
P    0.157969   -1.420734   -0.516873
N   -2.387111   -0.427018   -0.755577
N   -0.032031   -0.072607    1.958373
C   -2.007244    0.900877   -1.199137
H   -2.792355    1.620159   -0.953861
H   -1.835032    0.955104   -2.289846
C   -1.524193   -1.438472   -1.330903
H   -1.359868   -1.305873   -2.416739
H   -1.948051   -2.432718   -1.180146
C   -0.846970    1.054805    1.410796
H   -0.633833    1.933355    2.019554
H   -1.907587    0.799675    1.506185
C   -0.333688   -1.375554    1.288057
H   -1.400480   -1.596749    1.405548
H    0.250979   -2.140818    1.798124
C   -0.588088    3.349408   -0.337508
C   -0.660500    3.820896   -1.789045
H    0.177469    3.450196   -2.391817
H   -0.627715    4.918853   -1.811577
H   -1.595216    3.509246   -2.271795
C   -1.830827    3.831033    0.409657
H   -1.789703    3.616028    1.484053
H   -2.760849    3.409107    0.008801
H   -1.898431    4.922786    0.304150
C    0.660713    3.908031    0.341633
H    0.772329    3.541761    1.372317
H    0.586638    5.003390    0.386848
H    1.576088    3.657264   -0.206870
C   -3.857362   -0.704820   -0.761466
C   -4.533032    0.212122    0.257414
H   -4.137266    0.025287    1.265766
H   -5.610003    0.006977    0.273304
H   -4.416637    1.279026    0.034511
C   -4.458631   -0.500951   -2.150251
H   -4.396949    0.546270   -2.471349
H   -5.517717   -0.787107   -2.155738
H   -3.940554   -1.121050   -2.894280
C   -4.119300   -2.138237   -0.302153
H   -3.870503   -2.886581   -1.063239
H   -5.187674   -2.250254   -0.085310
H   -3.563073   -2.370828    0.616701
C    0.754296   -3.197843   -0.681023
C   -0.164097   -4.195822    0.024422
H   -0.131227   -4.100306    1.116164
H    0.173586   -5.212664   -0.219463
H   -1.210914   -4.116536   -0.296122
C    0.801091   -3.523303   -2.173582
H   -0.204858   -3.602060   -2.603968
H    1.295417   -4.494438   -2.313835
H    1.362798   -2.777374   -2.749886
C    2.154286   -3.281424   -0.075911
H    2.878507   -2.671755   -0.628573
H    2.499933   -4.323878   -0.110851
H    2.173383   -2.963551    0.976733
C   -0.041475   -0.141213    3.512434
C    0.872513   -1.287041    3.929172
H    0.414604   -2.271012    3.784669
H    1.084588   -1.184919    4.998115
H    1.830818   -1.252723    3.391818
C    0.545995    1.167709    4.028659
H    1.505952    1.395411    3.545792
H    0.729460    1.058849    5.102401
H   -0.127042    2.022094    3.905875
C   -1.454903   -0.350724    4.017381
H   -2.108089    0.498829    3.789013
H   -1.413533   -0.452039    5.107730
H   -1.906743   -1.265977    3.617414
C    2.660655   -0.527246   -2.062903
C    2.234765    1.796607   -1.888413
H    0.962479    0.146927    1.719578
H    4.157046   -0.183006    0.145859
C    3.535935    0.102737    1.022920
O    2.349728    0.486423    0.758676
O    4.035676    0.039761    2.160626
O    3.448059   -1.072020   -2.759821
O    2.779740    2.678644   -2.459674
H    0.597995    0.306750   -2.487997
81
4'Mn-NH2 Gsolv= -2156.072577 Hsolv= -2155.959928 E= -2156.69957233
Mn    1.646855    0.419074   -0.936188
P   -0.330029    1.524629   -0.192848
P    0.113636   -1.392958   -0.601272
N   -2.316337   -0.200331   -0.981847
N   -0.332823   -0.301904    1.980226
C   -1.830388    1.143935   -1.241822
H   -2.597209    1.878843   -0.985337
H   -1.559546    1.304917   -2.298774
C   -1.457469   -1.199920   -1.591371
H   -1.154945   -0.943752   -2.619840
H   -1.953134   -2.171186   -1.608970
C   -0.970707    0.948190    1.465217
H   -0.760632    1.736242    2.188446
H   -2.052747    0.791314    1.407941
C   -0.606927   -1.494894    1.120391
H   -1.690672   -1.640399    1.061610
H   -0.153945   -2.353970    1.615005
C   -0.369138    3.392515    0.033552
C   -0.180183    4.014653   -1.349268
H    0.736401    3.662997   -1.839892
H   -0.106178    5.105925   -1.245238
H   -1.029269    3.802486   -2.011690
C   -1.677643    3.893114    0.642487
H   -1.838362    3.524050    1.662597
H   -2.555055    3.631574    0.038366
H   -1.639707    4.989985    0.699066
C    0.795871    3.775860    0.944299
H    0.714016    3.320770    1.941460
H    0.800817    4.866096    1.080991
H    1.764180    3.488061    0.518600
C   -3.792322   -0.382190   -1.140624
C   -4.503957    0.439121   -0.065558
H   -4.218909    0.087127    0.936221
H   -5.588577    0.317444   -0.171082
H   -4.297163    1.514189   -0.124600
C   -4.259661    0.031986   -2.534468
H   -4.111418    1.104284   -2.712400
H   -5.328444   -0.180684   -2.661778
H   -3.712738   -0.523881   -3.308264
C   -4.172752   -1.841995   -0.897566
H   -3.899440   -2.502699   -1.728289
H   -5.260894   -1.908127   -0.785420
H   -3.716558   -2.227017    0.025178
C    0.634227   -3.179499   -0.876671
C   -0.434950   -4.185651   -0.453397
H   -0.607954   -4.185194    0.629511
H   -0.092905   -5.194672   -0.723273
H   -1.397769   -4.025573   -0.955037
C    0.917702   -3.332486   -2.370295
H    0.004475   -3.235851   -2.971069
H    1.333683   -4.332082   -2.557734
H    1.645683   -2.594895   -2.731764
C    1.910339   -3.425719   -0.073408
H    2.736326   -2.787254   -0.408282
H    2.223092   -4.470910   -0.205196
H    1.766613   -3.259058    1.003767
C   -0.606705   -0.551617    3.492003
C    0.191254   -1.780136    3.912678
H   -0.251612   -2.718194    3.563427
H    0.204438   -1.820028    5.006494
H    1.232948   -1.722292    3.567462
C   -0.085213    0.656732    4.260781
H    0.945185    0.903546    3.970421
H   -0.082147    0.408241    5.326830
H   -0.712349    1.545746    4.142910
C   -2.090415   -0.755790    3.727471
H   -2.676850    0.137758    3.486162
H   -2.236049   -0.967474    4.792860
H   -2.487592   -1.608728    3.165000
C    2.964741   -0.506708   -1.607579
C    2.631099    1.816481   -1.256790
H    0.698607   -0.135213    1.917719
H    4.050689   -0.446524    0.779456
C    3.282822   -0.237430    1.555479
O    2.173441    0.222842    1.129866
O    3.559587   -0.452028    2.749307
N    0.891557    0.552991   -2.866493
H    1.699191    0.575360   -3.494184
H    0.515299    1.499036   -2.977784
O    3.327522    2.706268   -1.604353
O    3.856842   -1.036938   -2.172513
81
4'Mn-NO2 Gsolv= -2305.251042 Hsolv= -2305.135755 E= -2305.86390699
Mn    1.637052    0.442077   -0.660635
P   -0.379450    1.512764    0.076066
P    0.096615   -1.386120   -0.623910
N   -2.294193   -0.111141   -1.044016
N   -0.505890   -0.545910    2.022888
C   -1.776669    1.242617   -1.142925
H   -2.558537    1.965684   -0.900191
H   -1.406346    1.492767   -2.151917
C   -1.415100   -1.073407   -1.681680
H   -1.075668   -0.762559   -2.684340
H   -1.920890   -2.033611   -1.791718
C   -1.138805    0.734127    1.593849
H   -1.031920    1.438567    2.417652
H   -2.202360    0.551801    1.411975
C   -0.718857   -1.644447    1.036647
H   -1.794996   -1.793983    0.900404
H   -0.284691   -2.546516    1.465211
C   -0.450965    3.333067    0.568088
C   -0.110148    4.189301   -0.648815
H    0.888391    3.972226   -1.043956
H   -0.130008    5.246148   -0.349792
H   -0.838037    4.059684   -1.459967
C   -1.834127    3.732476    1.082220
H   -2.141511    3.176566    1.975830
H   -2.614836    3.620639    0.320176
H   -1.803694    4.795407    1.358721
C    0.591913    3.556005    1.663323
H    0.387713    2.970799    2.570006
H    0.583527    4.616382    1.949946
H    1.605569    3.311657    1.324460
C   -3.759450   -0.255223   -1.321852
C   -4.542910    0.520229   -0.263446
H   -4.342551    0.116202    0.739150
H   -5.616384    0.414778   -0.459599
H   -4.327364    1.594844   -0.252094
C   -4.108942    0.243173   -2.722329
H   -3.924505    1.319487   -2.828387
H   -5.169388    0.064886   -2.939400
H   -3.517514   -0.284917   -3.482385
C   -4.176199   -1.719003   -1.185021
H   -3.847680   -2.343667   -2.023526
H   -5.270511   -1.771981   -1.162261
H   -3.799700   -2.156172   -0.249614
C    0.631798   -3.154261   -1.001275
C   -0.498347   -4.158567   -0.770029
H   -0.825294   -4.206030    0.275121
H   -0.129257   -5.158524   -1.036181
H   -1.376043   -3.960989   -1.398032
C    1.071541   -3.228801   -2.462058
H    0.244097   -3.014325   -3.150384
H    1.422197   -4.248613   -2.671105
H    1.893956   -2.540398   -2.686881
C    1.810540   -3.488017   -0.086467
H    2.667809   -2.825014   -0.253311
H    2.140938   -4.514657   -0.295591
H    1.548410   -3.440026    0.979488
C   -0.851981   -0.939344    3.489657
C   -0.094229   -2.220395    3.815976
H   -0.543521   -3.109710    3.362436
H   -0.120785   -2.366399    4.900482
H    0.960104   -2.153686    3.512501
C   -0.336675    0.177442    4.390644
H    0.712438    0.417667    4.169745
H   -0.388496   -0.170477    5.427188
H   -0.933968    1.092779    4.332126
C   -2.348285   -1.130218    3.638637
H   -2.904075   -0.199754    3.476863
H   -2.545603   -1.460134    4.664762
H   -2.738087   -1.900832    2.963061
C    3.020494   -0.480149   -1.283814
C    2.683132    1.877525   -0.598303
H    0.525519   -0.369237    2.035318
H    3.983807   -0.467070    1.118557
C    3.142095   -0.393144    1.839935
O    2.033557    0.026713    1.363723
O    3.332971   -0.703866    3.025926
N    1.171896    0.862116   -2.540723
O    0.919279    2.029494   -2.909574
O    1.156001   -0.019537   -3.427938
O    3.426062    2.778421   -0.592342
O    3.948923   -1.005306   -1.762275
80
4'Mn-OH Gsolv= -2175.982929 Hsolv= -2175.868309 E= -2176.59542869
Mn    1.611046    0.352516   -1.018820
P   -0.346064    1.518823   -0.274147
P    0.091476   -1.431064   -0.523928
N   -2.343965   -0.250915   -0.920099
N   -0.279589   -0.175526    1.995335
C   -1.859552    1.072254   -1.275269
H   -2.621882    1.824776   -1.062375
H   -1.593037    1.161674   -2.340987
C   -1.505199   -1.291731   -1.484545
H   -1.245505   -1.120083   -2.542569
H   -2.001161   -2.260892   -1.416357
C   -0.947106    1.035037    1.425602
H   -0.742553    1.864171    2.102867
H   -2.026197    0.854430    1.394667
C   -0.577315   -1.418734    1.219781
H   -1.661798   -1.570368    1.202639
H   -0.105934   -2.245831    1.749902
C   -0.372911    3.395204   -0.158738
C   -0.174427    3.931783   -1.575475
H    0.750630    3.560146   -2.033714
H   -0.112740    5.028164   -1.539179
H   -1.013362    3.669052   -2.232792
C   -1.682642    3.936922    0.410878
H   -1.867537    3.607050    1.440295
H   -2.552744    3.667600   -0.200027
H   -1.627979    5.034393    0.428875
C    0.790496    3.824972    0.733857
H    0.690841    3.450887    1.762390
H    0.815882    4.922160    0.785342
H    1.758082    3.487296    0.344139
C   -3.823974   -0.440736   -1.033342
C   -4.516257    0.476312   -0.025141
H   -4.209910    0.221311    0.999504
H   -5.601828    0.339591   -0.095838
H   -4.318546    1.542041   -0.189248
C   -4.314793   -0.153074   -2.450794
H   -4.163437    0.897564   -2.727700
H   -5.387061   -0.367870   -2.538655
H   -3.785659   -0.781662   -3.179809
C   -4.200394   -1.871278   -0.648973
H   -3.938094   -2.607955   -1.416821
H   -5.286764   -1.925835   -0.515868
H   -3.730485   -2.167506    0.299302
C    0.601434   -3.231691   -0.702370
C   -0.458647   -4.203546   -0.186419
H   -0.601980   -4.134522    0.898675
H   -0.126502   -5.228582   -0.402219
H   -1.434424   -4.071079   -0.670730
C    0.839780   -3.478655   -2.191247
H   -0.092138   -3.424545   -2.767961
H    1.255007   -4.486687   -2.327553
H    1.552294   -2.763913   -2.622471
C    1.898631   -3.431467    0.079553
H    2.715061   -2.812380   -0.310477
H    2.209086   -4.482342   -0.002147
H    1.781257   -3.206945    1.149402
C   -0.494706   -0.325741    3.529530
C    0.273121   -1.557574    3.991956
H   -0.219178   -2.495879    3.717124
H    0.329177   -1.532461    5.084845
H    1.301539   -1.561840    3.604070
C    0.112417    0.904311    4.193864
H    1.142630    1.074113    3.851858
H    0.142221    0.729535    5.274085
H   -0.471904    1.815919    4.034438
C   -1.973199   -0.453411    3.838372
H   -2.530667    0.455998    3.587674
H   -2.080042   -0.621021    4.916046
H   -2.432068   -1.306866    3.325125
C    2.918855   -0.624209   -1.657210
C    2.631209    1.739453   -1.362973
H    0.747845   -0.013217    1.885499
H    4.085679   -0.363497    0.663202
C    3.320064   -0.138554    1.436492
O    2.193531    0.273843    1.002137
O    3.607941   -0.289722    2.635914
O    0.744170    0.415622   -2.893769
H    1.481077    0.552165   -3.498203
O    3.375419    2.607169   -1.642593
O    3.806824   -1.197604   -2.176389
82
4'Mn Gsolv= -2289.275628 Hsolv= -2289.161155 E= -2289.90153051
Mn    1.691146    0.531268   -0.364354
P   -0.329807    1.424815    0.492439
P    0.103807   -1.137634   -0.994385
N   -2.218943    0.302283   -1.160693
N   -0.691078   -1.102358    1.736816
C   -1.639151    1.594186   -0.838157
H   -2.408126    2.268085   -0.453236
H   -1.180525    2.091781   -1.710988
C   -1.337221   -0.490764   -1.997203
H   -0.932978    0.062715   -2.859772
H   -1.867036   -1.364870   -2.378607
C   -1.243804    0.280820    1.656364
H   -1.191994    0.706434    2.657743
H   -2.291340    0.215681    1.347124
C   -0.839876   -1.852130    0.454778
H   -1.904998   -1.915846    0.207312
H   -0.449980   -2.854503    0.626219
C   -0.393656    3.026167    1.489345
C    0.109968    4.166097    0.608376
H    1.143093    4.008740    0.279845
H    0.080995    5.099292    1.187566
H   -0.519591    4.307204   -0.279616
C   -1.807470    3.358652    1.964804
H   -2.255010    2.576068    2.588746
H   -2.489210    3.568259    1.131709
H   -1.760211    4.270025    2.576867
C    0.533797    2.859588    2.692666
H    0.193142    2.079370    3.386640
H    0.561304    3.803728    3.253807
H    1.561474    2.621416    2.393390
C   -3.666289    0.331750   -1.541484
C   -4.482443    0.794211   -0.334898
H   -4.378823    0.080245    0.494674
H   -5.543131    0.839023   -0.608847
H   -4.204811    1.789980    0.030064
C   -3.905244    1.247351   -2.740007
H   -3.682357    2.295273   -2.503582
H   -4.952988    1.195665   -3.061151
H   -3.278762    0.944629   -3.589989
C   -4.150715   -1.077215   -1.879382
H   -3.800922   -1.432499   -2.855488
H   -5.245941   -1.071870   -1.918205
H   -3.846470   -1.800952   -1.110111
C    0.631055   -2.732236   -1.855425
C   -0.522241   -3.724729   -2.006306
H   -0.933061   -4.058670   -1.046370
H   -0.142413   -4.618018   -2.521122
H   -1.344306   -3.327659   -2.614282
C    1.160671   -2.376491   -3.242825
H    0.382701   -1.933234   -3.877416
H    1.506868   -3.295920   -3.734619
H    2.007597   -1.682678   -3.199473
C    1.747503   -3.363069   -1.023503
H    2.614713   -2.698722   -0.927606
H    2.084779   -4.282153   -1.522150
H    1.419603   -3.642068   -0.012343
C   -1.189116   -1.881810    2.988770
C   -0.543573   -3.261143    2.968541
H   -0.999603   -3.932973    2.234230
H   -0.683443   -3.717872    3.953495
H    0.537458   -3.198285    2.779640
C   -0.693198   -1.127135    4.217195
H    0.384942   -0.925171    4.155159
H   -0.865514   -1.756141    5.096377
H   -1.222926   -0.185249    4.391046
C   -2.701653   -1.985129    2.973836
H   -3.187598   -1.007987    3.071797
H   -3.006667   -2.592198    3.833712
H   -3.074936   -2.482307    2.070647
C    3.076283   -0.162629   -1.194432
C    2.765464    1.797779    0.205433
H    0.340684   -1.000157    1.882942
H    3.857080   -1.037893    1.150441
C    2.972772   -1.197425    1.805607
O    1.920786   -0.553069    1.483044
O    3.074132   -1.962585    2.779717
C    1.433098    1.484757   -2.082035
O    4.017474   -0.506332   -1.810288
O    3.552148    2.598110    0.553311
O    1.231455    1.007739   -3.208747
O    1.587852    2.863131   -2.065251
H    1.490203    3.170714   -2.985658
82
4Mn Gsolv= -2289.260714 Hsolv= -2289.147305 E= -2289.88592244
Mn   -1.790607    0.046392   -0.356010
P    0.068837   -1.429401   -0.496113
P    0.018493    1.528011   -0.052153
N    2.023950    0.260368   -1.425857
N    1.027969   -0.303415    1.940852
C    1.242822   -0.884130   -1.855122
H    1.896219   -1.732866   -2.060873
H    0.651631   -0.695007   -2.767245
C    1.244804    1.485430   -1.462068
H    0.682196    1.613257   -2.401244
H    1.898098    2.353881   -1.349281
C    1.251490   -1.392048    0.947893
H    1.130133   -2.332899    1.483317
H    2.275260   -1.315258    0.568937
C    1.153126    1.065785    1.358855
H    2.185809    1.195615    1.019146
H    0.953819    1.766293    2.169244
C   -0.116637   -3.298940   -0.697281
C   -0.844085   -3.581286   -2.009110
H   -1.849555   -3.147013   -2.031045
H   -0.947762   -4.668774   -2.124747
H   -0.287872   -3.206197   -2.877841
C    1.235553   -4.013487   -0.720137
H    1.821802   -3.864317    0.194073
H    1.853928   -3.723427   -1.578382
H    1.049176   -5.092674   -0.808515
C   -0.946928   -3.818456    0.476466
H   -0.425202   -3.720709    1.437567
H   -1.144459   -4.887909    0.321417
H   -1.914833   -3.309811    0.563760
C    3.410956    0.379615   -1.981889
C    4.124393   -0.969791   -1.912028
H    4.033187   -1.422436   -0.914870
H    5.190396   -0.812941   -2.111265
H    3.766900   -1.687677   -2.659225
C    3.388017    0.862809   -3.430350
H    2.774360    0.198622   -4.053753
H    4.402685    0.870379   -3.847217
H    2.988304    1.881000   -3.514317
C    4.209020    1.345161   -1.106323
H    3.801437    2.362592   -1.089963
H    5.232985    1.421056   -1.490485
H    4.260768    0.975671   -0.072909
C   -0.254098    3.349656    0.358712
C    1.054237    4.068803    0.690129
H    1.533627    3.693086    1.601355
H    0.828536    5.130121    0.861937
H    1.783538    4.022025   -0.127802
C   -0.901280    4.024500   -0.848411
H   -0.244134    4.011041   -1.727414
H   -1.099512    5.075785   -0.598878
H   -1.855949    3.561280   -1.121122
C   -1.199298    3.424561    1.558342
H   -2.181384    2.988279    1.340252
H   -1.356013    4.480224    1.818430
H   -0.798913    2.923423    2.450937
C    1.904699   -0.465872    3.234438
C    1.401004    0.547215    4.255211
H    1.688663    1.575681    4.015429
H    1.854676    0.306941    5.222055
H    0.311243    0.497971    4.376212
C    1.694638   -1.874462    3.776115
H    0.631865   -2.131876    3.855494
H    2.122108   -1.911325    4.783215
H    2.208171   -2.637757    3.182647
C    3.370094   -0.232285    2.919096
H    3.752300   -0.915772    2.152242
H    3.935393   -0.427375    3.837646
H    3.580393    0.800861    2.622657
C   -3.086583    1.242522   -0.353581
C   -3.031997   -1.202193   -0.508271
H    0.053134   -0.442064    2.297930
H   -1.927144    0.333256    1.531844
O   -3.574408   -0.164010    2.600033
O   -1.521448   -1.037801    2.968402
C   -1.827114    0.199922   -2.316424
O   -1.953450   -0.696222   -3.159430
O   -1.770137    1.481603   -2.822660
H   -1.825226    1.411093   -3.793903
C   -2.363948   -0.325787    2.372805
O   -3.908713   -1.968605   -0.632039
O   -4.004382    1.969483   -0.397875
78
5Mn Gsolv= -2100.022718 Hsolv= -2099.913203 E= -2100.62653210
Mn    1.798486    0.413574    0.227059
P   -0.278478    1.537176   -0.157243
P    0.393197   -1.456176   -0.159703
N   -1.656598   -0.329759   -1.605787
N   -0.999959   -0.213435    1.940884
C   -1.169714    1.026660   -1.721401
H   -2.000701    1.722403   -1.841286
H   -0.475302    1.176249   -2.564521
C   -0.590277   -1.300068   -1.746746
H    0.118537   -1.049778   -2.556480
H   -0.998297   -2.288240   -1.971092
C   -1.495217    0.957817    1.136341
H   -1.680153    1.779888    1.826775
H   -2.438932    0.661137    0.666780
C   -0.971288   -1.465095    1.111769
H   -1.947016   -1.572796    0.629927
H   -0.808450   -2.306916    1.783436
C   -0.464003    3.406295   -0.058160
C    0.362502    4.014977   -1.189399
H    1.426577    3.761777   -1.109310
H    0.274743    5.108899   -1.140697
H    0.003338    3.697207   -2.176451
C   -1.921711    3.841537   -0.204075
H   -2.582043    3.386481    0.544778
H   -2.327147    3.625690   -1.199541
H   -1.973160    4.929870   -0.063516
C    0.077467    3.876036    1.290768
H   -0.532946    3.527658    2.134331
H    0.064688    4.974173    1.311924
H    1.111514    3.553438    1.459856
C   -2.935163   -0.667984   -2.308774
C   -3.947824    0.461713   -2.133965
H   -4.015444    0.784590   -1.085880
H   -4.935580    0.095427   -2.435672
H   -3.728734    1.335302   -2.759033
C   -2.699644   -0.902912   -3.799299
H   -2.208307   -0.033161   -4.255993
H   -3.653733   -1.059116   -4.317690
H   -2.075887   -1.786428   -3.981643
C   -3.538725   -1.907931   -1.651679
H   -2.870890   -2.777515   -1.661626
H   -4.450748   -2.197890   -2.187014
H   -3.813858   -1.693608   -0.609061
C    0.992434   -3.239059   -0.101799
C   -0.144042   -4.226919   -0.363685
H   -0.989367   -4.095729    0.323514
H    0.243053   -5.244218   -0.214746
H   -0.519863   -4.174003   -1.391974
C    2.067575   -3.395633   -1.175389
H    1.693362   -3.140860   -2.175744
H    2.393700   -4.444246   -1.199602
H    2.947700   -2.776732   -0.966821
C    1.591280   -3.514764    1.276727
H    2.342328   -2.771125    1.566594
H    2.087420   -4.494394    1.253438
H    0.828507   -3.557983    2.064370
C   -1.723069   -0.386061    3.320866
C   -1.021803   -1.516772    4.062231
H   -1.258996   -2.508662    3.665359
H   -1.361999   -1.499344    5.102162
H    0.068200   -1.379987    4.064417
C   -1.525718    0.908417    4.098071
H   -0.472673    1.221052    4.093507
H   -1.814633    0.726095    5.137711
H   -2.146716    1.732261    3.733616
C   -3.188423   -0.689461    3.091156
H   -3.705666    0.127417    2.576073
H   -3.660902   -0.813270    4.071922
H   -3.336552   -1.620489    2.532675
C    3.217659   -0.508195    0.698018
C    2.787659    1.860045    0.429843
H   -0.025389   -0.012111    2.218389
C    2.386445    0.495273   -1.618557
O    4.211042   -1.043351    1.020682
O    3.535024    2.761049    0.499731
O    1.946205    1.264935   -2.479691
O    3.391912   -0.354594   -2.022802
H    3.567522   -0.172192   -2.964672
80
6Mn Gsolv= -2101.197105 Hsolv= -2101.087739 E= -2101.81983604
Mn    1.855642    0.000854    0.589311
P    0.145340    1.516174   -0.026846
P    0.139085   -1.474800   -0.068312
N   -1.303058    0.055674   -1.833634
N   -1.511784   -0.011833    1.726699
C   -0.518683    1.272862   -1.756404
H   -1.146293    2.140317   -1.964623
H    0.331642    1.297055   -2.456209
C   -0.460676   -1.126618   -1.808898
H    0.421699   -1.044575   -2.467189
H   -1.025740   -2.001876   -2.138004
C   -1.429117    1.263757    0.950673
H   -1.486287    2.075802    1.674268
H   -2.293969    1.311225    0.280652
C   -1.467751   -1.219154    0.849422
H   -2.282805   -1.134548    0.125359
H   -1.637364   -2.085593    1.486684
C    0.350383    3.383410    0.165882
C    1.411437    3.857296   -0.824937
H    2.377953    3.364534   -0.669595
H    1.561055    4.936646   -0.686222
H    1.103915    3.695216   -1.865568
C   -0.955526    4.132382   -0.107462
H   -1.751093    3.887650    0.606006
H   -1.338635    3.966814   -1.121625
H   -0.757353    5.208373   -0.009798
C    0.810908    3.673237    1.593417
H    0.092481    3.328845    2.349877
H    0.915969    4.759755    1.715152
H    1.783670    3.221345    1.816576
C   -2.407721    0.030612   -2.845858
C   -3.201494    1.334424   -2.784617
H   -3.471285    1.589265   -1.749967
H   -4.130767    1.206971   -3.351179
H   -2.672464    2.183481   -3.232196
C   -1.859712   -0.163136   -4.257811
H   -1.126302    0.617168   -4.501098
H   -2.669747   -0.104008   -4.995141
H   -1.375698   -1.140635   -4.376077
C   -3.381010   -1.091291   -2.486172
H   -2.919732   -2.085408   -2.464786
H   -4.181818   -1.128062   -3.234062
H   -3.844020   -0.902871   -1.507142
C    0.290195   -3.350402    0.076063
C   -1.006542   -4.055917   -0.324144
H   -1.866620   -3.779245    0.296882
H   -0.856583   -5.137021   -0.199963
H   -1.269228   -3.886832   -1.375059
C    1.412619   -3.827920   -0.841077
H    1.207539   -3.600016   -1.894837
H    1.499777   -4.918967   -0.748492
H    2.380500   -3.391151   -0.574173
C    0.633089   -3.681488    1.528017
H    1.588180   -3.242287    1.837016
H    0.721810   -4.771497    1.629503
H   -0.139086   -3.349676    2.235798
C   -2.697536   -0.051500    2.756803
C   -2.451795   -1.240522    3.675259
H   -2.594190   -2.207838    3.183810
H   -3.177238   -1.188974    4.493370
H   -1.447010   -1.205439    4.117056
C   -2.642053    1.228132    3.577485
H   -1.629589    1.420715    3.957891
H   -3.303749    1.102505    4.440189
H   -2.994583    2.104568    3.024627
C   -4.014020   -0.178784    2.017462
H   -4.170565    0.633657    1.298294
H   -4.817130   -0.119216    2.760455
H   -4.111833   -1.140198    1.501984
C    3.047294   -1.246557    0.990525
C    3.114444    1.212442    0.880627
H   -0.675555   -0.044322    2.326972
C    2.561695    0.033123   -1.289030
O    3.887868   -2.010509    1.262491
O    4.008250    1.950705    1.023194
O    2.669174    1.002376   -2.046862
O    3.087386   -1.147751   -1.764306
H    3.443206   -0.966707   -2.654756
H    1.369449   -0.376829    2.172227
H    1.359943    0.464142    2.142745
83
7''Mn-NO2 Gsolv= -2306.383665 Hsolv= -2306.266512 E= -2307.01758534
Mn   -1.564316    0.359328   -0.836861
P    0.030251   -1.416180   -0.569189
P    0.338344    1.549085    0.012457
N    2.402232   -0.049495   -0.828524
N    0.330798   -0.422098    2.064917
C    1.601124   -1.033986   -1.526425
H    2.145679   -1.974656   -1.614909
H    1.318316   -0.726444   -2.548043
C    1.882867    1.293128   -1.008621
H    1.641092    1.528184   -2.058944
H    2.613936    2.031260   -0.670379
C    0.727955   -1.538175    1.156692
H    0.358466   -2.463532    1.596584
H    1.821419   -1.571125    1.108156
C    0.932912    0.882465    1.654742
H    2.021567    0.771531    1.630272
H    0.664924    1.612978    2.417422
C   -0.313957   -3.240241   -0.934144
C   -0.624633   -3.386118   -2.422020
H   -1.520864   -2.827897   -2.714791
H   -0.807547   -4.447738   -2.637387
H    0.209578   -3.058096   -3.055209
C    0.887697   -4.122070   -0.589699
H    1.172895   -4.073970    0.467819
H    1.771323   -3.891833   -1.196849
H    0.616242   -5.165136   -0.802599
C   -1.522878   -3.687809   -0.115269
H   -1.345537   -3.633450    0.967599
H   -1.740751   -4.737327   -0.356551
H   -2.419691   -3.101696   -0.347574
C    3.891297   -0.173096   -0.933040
C    4.312707   -1.633872   -0.783734
H    3.838609   -2.104477    0.088592
H    5.397611   -1.671338   -0.634072
H    4.095298   -2.238657   -1.671793
C    4.399058    0.361728   -2.270619
H    3.903505   -0.150789   -3.106240
H    5.478673    0.192074   -2.366262
H    4.221291    1.439256   -2.373839
C    4.526253    0.587950    0.230366
H    4.287690    1.658066    0.238502
H    5.617742    0.506711    0.166171
H    4.209872    0.155869    1.190425
C    0.284074    3.396330    0.390965
C    1.576024    3.883954    1.046591
H    1.786645    3.391578    2.003448
H    1.471592    4.957998    1.253190
H    2.449878    3.765582    0.395168
C    0.072529    4.151093   -0.919199
H    0.902463    3.998339   -1.620742
H    0.016832    5.226097   -0.699963
H   -0.859398    3.863091   -1.418884
C   -0.893711    3.655302    1.328517
H   -1.850470    3.355523    0.883577
H   -0.949824    4.732631    1.535621
H   -0.786996    3.142483    2.294118
C    0.527058   -0.750871    3.576665
C   -0.052566    0.407766    4.379125
H    0.574953    1.304310    4.358118
H   -0.123330    0.092930    5.425021
H   -1.064645    0.665807    4.038510
C   -0.281277   -2.007119    3.879894
H   -1.309151   -1.924842    3.498126
H   -0.339020   -2.119444    4.967223
H    0.177415   -2.921409    3.490446
C    1.999050   -0.948242    3.877679
H    2.432764   -1.780833    3.312323
H    2.095938   -1.186652    4.942815
H    2.585374   -0.041687    3.688704
C   -2.634156    1.763382   -1.066795
C   -2.873657   -0.690114   -1.421523
H   -0.700082   -0.295971    1.957138
H   -4.159836   -0.358892    0.932877
C   -3.353364   -0.655117    1.641834
O   -2.181422    0.226356    1.211533
O   -3.627441   -0.488718    2.914987
H   -2.963462   -1.653969    1.340859
H   -2.397036    1.112112    1.547196
O   -3.749177   -1.323171   -1.865116
O   -3.379038    2.635901   -1.281077
N   -0.955536    0.605283   -2.700512
O   -0.995720   -0.315682   -3.545302
O   -0.548186    1.716219   -3.103966
83
7Mn-NO2 Gsolv= -2306.378271 Hsolv= -2306.262512 E= -2307.01231596
Mn   -1.840392    0.251123   -0.292228
P   -0.148381   -1.384357   -0.566005
P    0.130273    1.534052    0.030822
N    1.915095    0.146093   -1.521308
N    1.160095   -0.461976    1.848141
C    1.023187   -0.918340   -1.947653
H    1.594139   -1.816607   -2.187380
H    0.424649   -0.661766   -2.838234
C    1.231785    1.428798   -1.479745
H    0.617047    1.624378   -2.374592
H    1.956356    2.242956   -1.403703
C    1.066312   -1.551312    0.837003
H    0.758033   -2.439045    1.390884
H    2.056083   -1.730044    0.404714
C    1.329875    0.917684    1.315473
H    2.340068    1.025254    0.907912
H    1.220466    1.581241    2.173807
C   -0.547125   -3.211842   -0.835542
C   -1.246275   -3.358951   -2.185472
H   -2.172822   -2.776769   -2.243052
H   -1.506234   -4.416244   -2.330815
H   -0.597688   -3.060120   -3.018879
C    0.711254   -4.082768   -0.831534
H    1.210720   -4.111225    0.143859
H    1.445994   -3.776152   -1.586594
H    0.414139   -5.113210   -1.069348
C   -1.481903   -3.668012    0.284580
H   -1.025996   -3.578600    1.279841
H   -1.721983   -4.729138    0.131969
H   -2.427232   -3.114123    0.289437
C    3.266146    0.170129   -2.172770
C    3.883096   -1.227811   -2.137776
H    3.811529   -1.670632   -1.134346
H    4.945546   -1.151529   -2.394836
H    3.433082   -1.918033   -2.860501
C    3.178295    0.651920   -3.619076
H    2.486509    0.028149   -4.200453
H    4.162445    0.595154   -4.100367
H    2.838010    1.693134   -3.680696
C    4.192123    1.078493   -1.365115
H    3.864834    2.123609   -1.331543
H    5.188028    1.074243   -1.823238
H    4.293267    0.711756   -0.334318
C    0.079616    3.359452    0.514464
C    1.478336    3.930132    0.754388
H    1.988213    3.478083    1.613026
H    1.376308    5.002265    0.971165
H    2.130753    3.839401   -0.122518
C   -0.586814    4.142395   -0.614171
H   -0.017929    4.080829   -1.550700
H   -0.636545    5.200731   -0.324400
H   -1.609603    3.801555   -0.808961
C   -0.750617    3.488325    1.791540
H   -1.788026    3.167606    1.645268
H   -0.771026    4.544715    2.092347
H   -0.333825    2.918016    2.632566
C    2.238809   -0.786861    2.940679
C    2.131920    0.266697    4.037060
H    2.510540    1.245040    3.723047
H    2.750886   -0.061029    4.878635
H    1.103478    0.378501    4.399978
C    1.918375   -2.156389    3.527134
H    0.871290   -2.231271    3.844658
H    2.546750   -2.296303    4.412551
H    2.145078   -2.977198    2.838692
C    3.636283   -0.780361    2.345616
H    3.764855   -1.512197    1.540205
H    4.331107   -1.055895    3.147160
H    3.937918    0.208651    1.984004
C   -2.999850    1.563541    0.018078
C   -3.226430   -0.837390   -0.524200
H    0.241071   -0.468195    2.396996
H   -1.826622   -0.214312    1.408375
C   -2.156606   -0.198189    2.545674
O   -3.221007   -1.132006    2.631171
O   -1.104259   -0.473767    3.283972
H   -2.630432    0.789268    2.701954
H   -2.827279   -2.015689    2.559928
O   -4.188182   -1.476768   -0.690857
O   -3.823147    2.369211    0.205845
N   -1.877075    0.669294   -2.225508
O   -1.971616   -0.229471   -3.086606
O   -1.840547    1.846222   -2.638670
84
7''Mn Gsolv= -2290.409850 Hsolv= -2290.292659 E= -2291.05572192
Mn   -1.586232    0.525008   -0.683259
P    0.022008   -1.227040   -0.894763
P    0.319647    1.487601    0.382881
N    2.392838    0.168203   -0.836401
N    0.368528   -0.921207    1.898228
C    1.587011   -0.627242   -1.739955
H    2.134413   -1.516952   -2.051851
H    1.293880   -0.085025   -2.655027
C    1.855289    1.507425   -0.683184
H    1.594542    1.979887   -1.645388
H    2.584596    2.153141   -0.188427
C    0.743546   -1.780022    0.736524
H    0.367972   -2.782186    0.939582
H    1.836134   -1.808094    0.668098
C    0.953977    0.450000    1.806744
H    2.043508    0.364341    1.740273
H    0.690544    0.968793    2.727658
C   -0.312700   -2.909776   -1.694331
C   -0.641744   -2.689487   -3.168762
H   -1.535951   -2.071153   -3.304924
H   -0.834369   -3.665696   -3.634589
H    0.188879   -2.221601   -3.712315
C    0.894874   -3.842962   -1.588000
H    1.185425   -4.055598   -0.552359
H    1.774872   -3.465834   -2.122536
H    0.625917   -4.802875   -2.049985
C   -1.509235   -3.553149   -0.997474
H   -1.320387   -3.760147    0.064887
H   -1.724185   -4.515463   -1.482400
H   -2.412068   -2.935648   -1.071865
C    3.878968    0.094391   -1.000308
C    4.316261   -1.356152   -1.199086
H    3.863647   -2.019484   -0.448935
H    5.404489   -1.413162   -1.083530
H    4.083425   -1.742420   -2.198245
C    4.349499    0.928435   -2.190270
H    3.832990    0.619878   -3.109261
H    5.426538    0.795003   -2.350563
H    4.168131    1.999092   -2.035058
C    4.536922    0.578458    0.291085
H    4.283984    1.613075    0.550709
H    5.627114    0.535205    0.182659
H    4.253671   -0.068587    1.133394
C    0.273794    3.185264    1.210660
C    1.559709    3.490014    1.979298
H    1.746436    2.790907    2.802855
H    1.464697    4.490341    2.423748
H    2.446478    3.507909    1.334077
C    0.078444    4.245763    0.129281
H    0.911386    4.265081   -0.584945
H    0.030552    5.232272    0.610302
H   -0.853377    4.102141   -0.428612
C   -0.912639    3.211129    2.172787
H   -1.864326    3.026351    1.659728
H   -0.974019    4.206443    2.633906
H   -0.813900    2.481051    2.987724
C    0.598351   -1.610273    3.277289
C    0.048373   -0.683279    4.354708
H    0.685659    0.187253    4.538793
H   -0.001551   -1.245747    5.292503
H   -0.968570   -0.343842    4.113993
C   -0.210904   -2.902152    3.284662
H   -1.251329   -2.725965    2.976292
H   -0.229212   -3.284243    4.310343
H    0.223400   -3.688846    2.659939
C    2.075098   -1.878362    3.485512
H    2.485088   -2.564938    2.736225
H    2.197504   -2.349438    4.467279
H    2.667344   -0.956108    3.487919
C   -2.633938    1.935892   -0.597688
C   -2.890788   -0.333638   -1.495536
H   -0.664886   -0.773748    1.850570
H   -4.114575   -0.705161    0.908867
C   -3.289404   -1.110046    1.538564
O   -2.167584   -0.111174    1.328831
O   -3.573067   -1.255031    2.816424
H   -2.858684   -1.998947    1.022821
H   -2.415224    0.671028    1.847747
C   -1.060467    1.176244   -2.478353
O   -1.065720    0.572670   -3.562033
O   -0.714315    2.513952   -2.572647
H   -0.523755    2.693839   -3.512173
O   -3.773750   -0.827874   -2.091369
O   -3.366966    2.852761   -0.635206
84
7'Mn Gsolv= -2290.424894 Hsolv= -2290.307973 E= -2291.07062496
Mn   -1.607769    0.130489   -0.668105
P    0.170884   -1.453548   -0.470525
P    0.217057    1.518845   -0.050537
N    2.381706    0.092795   -0.971187
N    0.548321   -0.312392    2.079196
C    1.657575   -1.032111   -1.533016
H    2.292887   -1.918371   -1.552399
H    1.303198   -0.854136   -2.562049
C    1.688370    1.349053   -1.196191
H    1.326144    1.459281   -2.233765
H    2.358364    2.189409   -0.998355
C    0.987159   -1.440405    1.211279
H    0.711123   -2.364614    1.716702
H    2.076441   -1.406575    1.097133
C    1.015821    1.003026    1.560667
H    2.103384    0.974157    1.438838
H    0.761934    1.755982    2.306110
C   -0.082178   -3.312824   -0.695874
C   -0.486476   -3.581407   -2.143243
H   -1.408839   -3.057293   -2.419302
H   -0.664901   -4.658739   -2.265874
H    0.299947   -3.292599   -2.852124
C    1.180927   -4.112413   -0.375209
H    1.507731   -4.003709    0.665787
H    2.023536   -3.854751   -1.028672
H    0.965090   -5.178096   -0.534232
C   -1.213759   -3.747523    0.234343
H   -0.992642   -3.556276    1.293683
H   -1.370950   -4.829277    0.122932
H   -2.158363   -3.247809   -0.011644
C    3.860267    0.137049   -1.199380
C    4.469244   -1.248230   -0.988625
H    4.123948   -1.699938   -0.048195
H    5.559008   -1.147459   -0.932519
H    4.256906   -1.940502   -1.811517
C    4.193624    0.621265   -2.609683
H    3.700482   -0.007213   -3.363441
H    5.275036    0.571244   -2.787565
H    3.880851    1.660432   -2.769540
C    4.488212    1.055941   -0.151268
H    4.106319    2.083362   -0.183251
H    5.570764    1.111998   -0.316574
H    4.320149    0.656119    0.858911
C    0.028588    3.372419    0.258107
C    1.325457    4.010445    0.755005
H    1.692758    3.573209    1.691020
H    1.134520    5.074926    0.950226
H    2.128826    3.959144    0.010357
C   -0.384331    4.046159   -1.047583
H    0.371322    3.922003   -1.833971
H   -0.500062    5.123826   -0.866823
H   -1.340827    3.667106   -1.423487
C   -1.072691    3.564565    1.301067
H   -2.026489    3.127494    0.981130
H   -1.233679    4.640812    1.453131
H   -0.811588    3.132920    2.276607
C    0.844827   -0.525780    3.582438
C    0.153730    0.591424    4.357532
H    0.640063    1.564988    4.239991
H    0.194352    0.343953    5.423238
H   -0.903427    0.682763    4.074300
C    0.222106   -1.854468    3.999381
H   -0.816739   -1.938172    3.650444
H    0.212665   -1.900840    5.093082
H    0.786969   -2.724055    3.648414
C    2.341312   -0.520139    3.829386
H    2.854517   -1.314266    3.274219
H    2.514388   -0.698036    4.896828
H    2.798318    0.443211    3.575808
C   -2.802451    1.399520   -0.836527
C   -2.852909   -0.998434   -1.169911
H   -0.524231   -0.287292    1.994007
H   -2.906561   -0.911840    3.007554
C   -3.016437   -0.747200    1.915918
O   -4.250238   -0.044539    1.696971
O   -1.936902   -0.081982    1.432342
H   -3.190044   -1.731023    1.437602
H   -4.115472    0.856720    2.024731
C   -1.195009    0.326163   -2.603844
O   -0.973155   -0.556239   -3.448926
O   -1.229065    1.611680   -3.131439
H   -1.045914    1.530555   -4.086013
O   -3.722275   -1.681822   -1.574707
O   -3.648634    2.199926   -1.010194
84
7Mn Gsolv= -2290.407762 Hsolv= -2290.290984 E= -2291.05238788
Mn   -1.862695    0.202331   -0.157107
P   -0.131562   -1.304214   -0.722510
P    0.060311    1.504790    0.223428
N    1.851973    0.397122   -1.543748
N    1.276113   -0.648394    1.732651
C    0.996393   -0.656765   -2.063370
H    1.601204   -1.503178   -2.392403
H    0.372362   -0.337184   -2.912982
C    1.102677    1.624943   -1.327811
H    0.437082    1.880649   -2.171205
H    1.787309    2.464871   -1.191469
C    1.140471   -1.614921    0.605104
H    0.862004   -2.561902    1.071450
H    2.111303   -1.734846    0.113582
C    1.333683    0.800230    1.388798
H    2.324347    1.042843    0.992004
H    1.194251    1.327391    2.334102
C   -0.494196   -3.094488   -1.208276
C   -1.246796   -3.082982   -2.536964
H   -2.174828   -2.502525   -2.483420
H   -1.513826   -4.115854   -2.799311
H   -0.634201   -2.680665   -3.353686
C    0.778969   -3.928505   -1.362615
H    1.316780   -4.069057   -0.417547
H    1.478184   -3.512519   -2.098774
H    0.491753   -4.927012   -1.719529
C   -1.376017   -3.714843   -0.125034
H   -0.902921   -3.703088    0.866749
H   -1.566229   -4.765942   -0.382063
H   -2.347115   -3.213347   -0.045824
C    3.161792    0.573177   -2.253661
C    3.868934   -0.777558   -2.368487
H    3.879955   -1.306760   -1.404983
H    4.908486   -0.609353   -2.671326
H    3.424359   -1.435153   -3.124334
C    2.968928    1.167127   -3.647120
H    2.301696    0.542346   -4.255282
H    3.931001    1.232688   -4.170279
H    2.548385    2.179544   -3.600458
C    4.066581    1.476169   -1.416272
H    3.692415    2.501291   -1.315945
H    5.048467    1.546934   -1.898322
H    4.211644    1.058195   -0.410567
C   -0.021009    3.260316    0.919707
C    1.366798    3.853833    1.165522
H    1.933546    3.318538    1.936221
H    1.239374    4.885738    1.520506
H    1.977426    3.899432    0.255470
C   -0.768067    4.138696   -0.080115
H   -0.248099    4.200065   -1.044826
H   -0.834400    5.157196    0.326258
H   -1.788506    3.783881   -0.259158
C   -0.794069    3.212711    2.236797
H   -1.812774    2.831412    2.106389
H   -0.871457    4.233303    2.636381
H   -0.296555    2.601734    3.001465
C    2.455688   -1.050311    2.683128
C    2.397145   -0.153079    3.913202
H    2.689786    0.879479    3.696193
H    3.111090   -0.541716    4.646808
H    1.403400   -0.156131    4.376031
C    2.250020   -2.499899    3.106384
H    1.236116   -2.676588    3.485025
H    2.952645   -2.715422    3.917918
H    2.462212   -3.209540    2.299698
C    3.797270   -0.891716    1.988130
H    3.888672   -1.505477    1.084910
H    4.568488   -1.230630    2.689258
H    4.024047    0.150035    1.736964
C   -3.046634    1.382925    0.390660
C   -3.217419   -0.853731   -0.545852
H    0.403302   -0.774799    2.347348
H   -1.713460   -0.549286    1.483263
C   -1.977972   -0.692311    2.611010
O   -2.944055   -1.741308    2.629196
O   -0.869759   -0.943244    3.288819
H   -2.542370    0.207812    2.919582
H   -2.479302   -2.555813    2.382428
C   -2.050620    0.840904   -2.011630
O   -2.405901    2.166278   -2.180652
H   -2.498591    2.317837   -3.139764
O   -1.954928    0.188645   -3.059163
O   -4.174014   -1.471660   -0.827728
O   -3.901868    2.104166    0.744731
84
8Mn Gsolv= -2290.416192 Hsolv= -2290.299181 E= -2291.06168002
Mn   -1.966139   -0.012103    0.142240
P   -0.101315   -1.389778   -0.445280
P   -0.124481    1.496840    0.123746
N    1.537275    0.390332   -1.774169
N    1.586250   -0.323083    1.634246
C    0.676780   -0.753348   -2.028767
H    1.264599   -1.577761   -2.435198
H   -0.127411   -0.537021   -2.752979
C    0.745364    1.585237   -1.525913
H   -0.019753    1.761501   -2.301010
H    1.394191    2.463543   -1.495421
C    1.407240   -1.388628    0.646965
H    1.337457   -2.327517    1.207285
H    2.262835   -1.477392   -0.042857
C    1.305843    1.062349    1.240388
H    2.176604    1.541186    0.763554
H    1.098118    1.616459    2.163735
C   -0.254605   -3.257923   -0.751236
C   -1.190891   -3.489089   -1.934083
H   -2.187182   -3.066829   -1.764008
H   -1.306406   -4.571264   -2.086706
H   -0.793750   -3.065518   -2.865397
C    1.093506   -3.915031   -1.056232
H    1.792839   -3.871604   -0.213039
H    1.590034   -3.489881   -1.937426
H    0.914048   -4.977968   -1.269905
C   -0.851052   -3.906795    0.496074
H   -0.210117   -3.785775    1.379661
H   -0.960148   -4.985624    0.317187
H   -1.845072   -3.509579    0.732833
C    2.655420    0.577979   -2.755841
C    3.457169   -0.718775   -2.875158
H    3.724091   -1.115042   -1.885492
H    4.386874   -0.514643   -3.418235
H    2.934020   -1.502581   -3.434898
C    2.138426    0.985476   -4.134319
H    1.439428    0.239657   -4.534943
H    2.971881    1.072104   -4.842424
H    1.627617    1.956103   -4.103596
C    3.616634    1.642489   -2.226866
H    3.178173    2.645691   -2.181453
H    4.481619    1.709159   -2.896934
H    3.984527    1.376761   -1.226569
C   -0.350878    3.315254    0.609414
C    0.976864    4.062560    0.743017
H    1.590917    3.693625    1.572749
H    0.757056    5.119243    0.950096
H    1.578977    4.031939   -0.173867
C   -1.198406    3.998182   -0.461401
H   -0.699665    4.014088   -1.438665
H   -1.370602    5.041454   -0.162525
H   -2.177399    3.520881   -0.579118
C   -1.091143    3.371457    1.944424
H   -2.079167    2.898779    1.886219
H   -1.244596    4.423338    2.222655
H   -0.528191    2.897169    2.759158
C    2.936658   -0.428141    2.320396
C    2.976298    0.541237    3.501809
H    2.992516    1.590517    3.185985
H    3.893980    0.364940    4.074225
H    2.125363    0.393733    4.178288
C    3.125111   -1.845847    2.862309
H    2.272747   -2.170630    3.471510
H    4.016458   -1.862813    3.499371
H    3.286874   -2.583051    2.067458
C    4.109484   -0.110354    1.389599
H    4.141338   -0.769203    0.512700
H    5.046157   -0.257820    1.940794
H    4.100801    0.929907    1.042779
C   -3.262704    1.152653    0.375644
C   -3.165710   -1.296608    0.212977
H    0.537641   -0.785714    2.991647
H   -2.077431   -1.260393    3.983364
C   -1.346345   -1.174687    3.170607
O   -1.668835   -0.092152    2.323286
O   -0.088322   -0.999581    3.744064
H   -1.397591   -2.065726    2.528982
H   -1.761436    0.724828    2.834801
C   -2.409749    0.182311   -1.771568
O   -2.784417   -0.681093   -2.580501
O   -2.412413    1.472348   -2.278043
H   -2.696633    1.411618   -3.208739
O   -4.022635   -2.099439    0.251476
O   -4.190548    1.870826    0.449393
84
9Mn Gsolv= -2290.408469 Hsolv= -2290.288718 E= -2291.04802867
Mn   -1.347727    0.726699   -0.821505
P    0.002245   -1.249622   -0.857018
P    0.566156    1.417310    0.404930
N    2.539131   -0.233656   -0.571875
N    0.047727   -0.893264    1.931400
C    1.732277   -0.978459   -1.519923
H    2.160739   -1.968015   -1.682460
H    1.645963   -0.486680   -2.502283
C    2.164779    1.169500   -0.539196
H    2.032264    1.601474   -1.547972
H    2.938774    1.756142   -0.038730
C    0.417888   -1.857064    0.860868
H   -0.154293   -2.768735    1.029276
H    1.487619   -2.087662    0.929332
C    0.895475    0.329596    1.892236
H    1.952391    0.043543    1.916312
H    0.666897    0.915769    2.781680
C   -0.556107   -2.865664   -1.661337
C   -0.640222   -2.655815   -3.171447
H   -1.328722   -1.846757   -3.441339
H   -1.010856   -3.579911   -3.636235
H    0.340555   -2.435036   -3.611441
C    0.404238   -4.019799   -1.371768
H    0.456250   -4.276994   -0.307357
H    1.423364   -3.828433   -1.729608
H    0.039748   -4.912083   -1.899400
C   -1.939769   -3.208485   -1.112842
H   -1.939707   -3.343399   -0.021943
H   -2.277674   -4.154049   -1.559068
H   -2.680364   -2.439813   -1.362921
C    4.011870   -0.498833   -0.588911
C    4.272754   -2.003333   -0.652459
H    3.668035   -2.545623    0.087668
H    5.328428   -2.188338   -0.423646
H    4.085340   -2.432225   -1.643584
C    4.687410    0.179687   -1.779073
H    4.224905   -0.139398   -2.722744
H    5.750915   -0.086485   -1.820546
H    4.622288    1.273011   -1.715985
C    4.616207   -0.005903    0.725673
H    4.478131    1.067763    0.897650
H    5.696884   -0.191228    0.721047
H    4.182892   -0.550618    1.576498
C    0.721893    3.123959    1.198810
C    2.003354    3.263243    2.019706
H    2.083766    2.524990    2.826517
H    2.005594    4.256259    2.490450
H    2.906699    3.200239    1.401317
C    0.725093    4.177054    0.094734
H    1.564361    4.045577   -0.600350
H    0.828873    5.169929    0.553876
H   -0.205923    4.172727   -0.482587
C   -0.491857    3.340128    2.101767
H   -1.436242    3.248527    1.551715
H   -0.447763    4.357023    2.515662
H   -0.519969    2.644209    2.950814
C   -0.074651   -1.530885    3.331998
C   -0.626506   -0.476273    4.285985
H    0.096711    0.308562    4.529530
H   -0.887302   -0.970643    5.227443
H   -1.539299   -0.012862    3.888046
C   -1.089283   -2.667958    3.244530
H   -2.015295   -2.341705    2.750524
H   -1.345435   -2.978435    4.262685
H   -0.703770   -3.554480    2.730963
C    1.278560   -2.033467    3.798054
H    1.683777   -2.804279    3.132119
H    1.159848   -2.481953    4.790896
H    2.009609   -1.221226    3.886759
C   -2.245423    2.227135   -0.727092
C   -2.638804    0.111782   -1.840590
H   -0.955851   -0.546847    1.672789
H   -4.488562    0.266875    0.378493
C   -4.315606   -0.664992    0.947810
O   -2.165942    0.043889    1.038159
O   -4.736236   -0.808555    2.092613
H   -3.912313   -1.514130    0.366731
H   -2.363137    0.839469    1.548792
C   -0.531952    1.324304   -2.530305
O   -0.229223    0.655027   -3.531202
O   -0.340682    2.692149   -2.690832
H    0.009725    2.824095   -3.591473
O   -3.488125   -0.194932   -2.597426
O   -2.908471    3.200014   -0.723187
83
TS11,1-Mn Gsolv= -2215.192847 Hsolv= -2215.079205 E= -2215.83080599
Mn    1.944175    0.049470    0.260092
P    0.114734    1.486057   -0.207345
P    0.196603   -1.479506   -0.103118
N   -1.446773   -0.097126   -1.816827
N   -1.549365    0.038933    1.669297
C   -0.670223    1.132169   -1.866529
H   -1.321884    1.979253   -2.088010
H    0.125519    1.113491   -2.628180
C   -0.576514   -1.262306   -1.790759
H    0.239290   -1.211917   -2.534559
H   -1.148392   -2.168469   -2.000568
C   -1.386552    1.285730    0.876069
H   -1.326745    2.090870    1.611589
H   -2.268182    1.453795    0.248749
C   -1.301543   -1.259334    0.984984
H   -2.176913   -1.544851    0.392349
H   -1.177194   -1.986951    1.790476
C    0.280382    3.367814   -0.129973
C    1.233644    3.817602   -1.234738
H    2.222006    3.352181   -1.147713
H    1.368967    4.905458   -1.161352
H    0.836433    3.599833   -2.234244
C   -1.063111    4.076554   -0.313457
H   -1.763873    3.883900    0.507306
H   -1.558137    3.820176   -1.258351
H   -0.878507    5.159451   -0.328979
C    0.863696    3.736641    1.233937
H    0.248856    3.382399    2.072211
H    0.919796    4.831291    1.308988
H    1.877532    3.344796    1.368581
C   -2.581959   -0.172110   -2.794346
C   -3.499389    1.035007   -2.597280
H   -3.785245    1.147182   -1.542040
H   -4.414527    0.887500   -3.181745
H   -3.057051    1.976993   -2.940505
C   -2.082247   -0.209408   -4.236451
H   -1.508555    0.692944   -4.484441
H   -2.929130   -0.264139   -4.931717
H   -1.445673   -1.084564   -4.418500
C   -3.416070   -1.418785   -2.499968
H   -2.909734   -2.353939   -2.764276
H   -4.336296   -1.383914   -3.093980
H   -3.698607   -1.461241   -1.438792
C    0.421413   -3.344514    0.109729
C   -0.901454   -4.105152   -0.006888
H   -1.589496   -3.892247    0.819694
H   -0.682068   -5.181019    0.027718
H   -1.426200   -3.912455   -0.951233
C    1.379483   -3.839862   -0.970499
H    0.977829   -3.687872   -1.980701
H    1.535332   -4.918849   -0.834767
H    2.357890   -3.351648   -0.908742
C    1.032077   -3.597051    1.487870
H    2.029860   -3.155636    1.584658
H    1.134368   -4.681070    1.635059
H    0.411665   -3.213710    2.309008
C   -2.927578    0.020400    2.400286
C   -2.950182   -1.172369    3.350572
H   -3.019245   -2.130542    2.824537
H   -3.841769   -1.086164    3.980440
H   -2.074143   -1.188404    4.009272
C   -3.059283    1.306075    3.209488
H   -2.189986    1.476619    3.854984
H   -3.940052    1.210432    3.852989
H   -3.215795    2.187521    2.578410
C   -4.083570   -0.083089    1.416372
H   -4.129216    0.761239    0.719394
H   -5.011459   -0.068982    1.999755
H   -4.078293   -1.017393    0.844080
C    3.212061   -1.113573    0.629226
C    3.147613    1.313937    0.500663
H    1.358015   -0.149834    1.972112
H   -0.799659    0.118751    2.514422
C    1.404886    0.153695    3.076733
H    2.009709    1.076912    3.135949
H    2.003063   -0.670867    3.511977
O    0.140441    0.266004    3.579321
C    2.515165    0.046003   -1.624180
O    2.559524    0.996881   -2.414477
O    2.983690   -1.152977   -2.127605
H    3.252971   -0.989342   -3.050649
O    4.016262    2.092105    0.627639
O    4.118456   -1.815648    0.879062
84
TS1,7'-Mn Gsolv= -2290.428076 Hsolv= -2290.311789 E= -2291.06941468
Mn   -1.563982    0.172931   -0.744949
P    0.151157   -1.465625   -0.448685
P    0.276083    1.517272   -0.074105
N    2.433428    0.002847   -0.861608
N    0.396417   -0.286044    2.090063
C    1.701114   -1.108162   -1.438518
H    2.307341   -2.014227   -1.412037
H    1.404591   -0.938045   -2.487406
C    1.791886    1.274169   -1.145232
H    1.480128    1.369707   -2.200928
H    2.478450    2.098042   -0.935648
C    0.855348   -1.442759    1.282150
H    0.504854   -2.348515    1.775468
H    1.951902   -1.465292    1.238812
C    0.958371    0.991009    1.584638
H    2.050214    0.917552    1.518304
H    0.702461    1.773332    2.299521
C   -0.137804   -3.319931   -0.675194
C   -0.464458   -3.588042   -2.142194
H   -1.360380   -3.048508   -2.470134
H   -0.655413   -4.662556   -2.270999
H    0.365564   -3.317156   -2.807001
C    1.086339   -4.144996   -0.276595
H    1.366703   -4.017105    0.775701
H    1.964890   -3.927178   -0.896248
H    0.848482   -5.208287   -0.419751
C   -1.329059   -3.727275    0.190528
H   -1.153367   -3.560900    1.262222
H   -1.517537   -4.801024    0.053170
H   -2.242819   -3.191496   -0.092591
C    3.921126   -0.006414   -1.018781
C    4.472238   -1.403315   -0.736214
H    4.060952   -1.815447    0.195863
H    5.559927   -1.335811   -0.620884
H    4.283964   -2.113011   -1.550098
C    4.337537    0.422702   -2.424658
H    3.857592   -0.210409   -3.183059
H    5.423506    0.328550   -2.549257
H    4.070606    1.467035   -2.628668
C    4.529204    0.924415    0.030255
H    4.190657    1.963602   -0.056781
H    5.620283    0.933824   -0.078423
H    4.292008    0.567939    1.042721
C    0.150502    3.383037    0.191153
C    1.441611    3.971298    0.760572
H    1.720888    3.542931    1.730275
H    1.290324    5.048515    0.916979
H    2.290901    3.861869    0.075576
C   -0.150514    4.052180   -1.147116
H    0.644876    3.878994   -1.883636
H   -0.224927    5.137220   -0.990398
H   -1.099341    3.711136   -1.575306
C   -1.000250    3.644478    1.161656
H   -1.954299    3.254960    0.786778
H   -1.113217    4.729379    1.294537
H   -0.822931    3.211077    2.155195
C    0.584435   -0.467471    3.604109
C   -0.197905    0.635868    4.311337
H    0.235427    1.631895    4.173670
H   -0.185539    0.432622    5.387389
H   -1.245659    0.656520    3.983705
C   -0.013776   -1.810766    4.012926
H   -1.013795   -1.957942    3.582078
H   -0.114845   -1.825867    5.103086
H    0.620239   -2.660957    3.739794
C    2.057141   -0.408639    3.973860
H    2.645904   -1.161618    3.435488
H    2.156943   -0.615063    5.045741
H    2.492428    0.579456    3.786291
C   -2.721387    1.470572   -0.957505
C   -2.822820   -0.931291   -1.269125
H   -0.754944   -0.207313    1.889043
H   -2.922649   -0.818913    2.940008
C   -3.028025   -0.681664    1.846637
O   -4.259783   -0.016118    1.584989
O   -1.951899    0.013041    1.360819
H   -3.151126   -1.675571    1.380000
H   -4.204717    0.859539    1.993957
C   -1.085462    0.334665   -2.665199
O   -0.859231   -0.561359   -3.494051
O   -1.062231    1.616148   -3.202330
H   -0.849888    1.521661   -4.149638
O   -3.697203   -1.597230   -1.691406
O   -3.547892    2.285925   -1.152652
79
TS2,3-Mn Gsolv= -2100.744726 Hsolv= -2100.636756 E= -2101.35009373
Mn    0.384124    1.667942   -0.480435
P   -1.492845    0.287185   -0.162859
P    1.447842   -0.376565   -0.102601
N   -0.501014   -2.208704   -0.782845
N   -0.083482   -0.106549    2.169160
C   -1.527291   -1.268008   -1.197205
H   -2.514102   -1.713747   -1.066408
H   -1.437148   -0.964337   -2.254826
C    0.821485   -1.764307   -1.185890
H    0.856971   -1.407469   -2.232409
H    1.532271   -2.587953   -1.103736
C   -1.387062   -0.425052    1.574112
H   -2.180173    0.024721    2.172321
H   -1.551419   -1.510543    1.533564
C    0.962132   -0.973390    1.614454
H    0.623626   -2.016561    1.553460
H    1.848895   -0.929377    2.247511
C   -3.272608    0.916386   -0.214492
C   -3.580988    1.420981   -1.621821
H   -2.938261    2.260828   -1.910887
H   -4.621959    1.772180   -1.651522
H   -3.477328    0.629977   -2.375250
C   -4.271417   -0.182087    0.152931
H   -4.047272   -0.662461    1.113832
H   -4.339170   -0.962413   -0.614310
H   -5.269683    0.269153    0.240362
C   -3.406882    2.065433    0.784516
H   -3.337289    1.723370    1.824677
H   -4.396170    2.527190    0.661295
H   -2.654835    2.848076    0.631555
C   -0.796740   -3.650193   -1.063273
C   -2.164604   -4.011158   -0.482548
H   -2.252725   -3.673083    0.559216
H   -2.284378   -5.100356   -0.496253
H   -3.001767   -3.596866   -1.055575
C   -0.779118   -3.949604   -2.560430
H   -1.519514   -3.341026   -3.095699
H   -1.020766   -5.004210   -2.742868
H    0.208693   -3.756553   -2.997654
C    0.232594   -4.522721   -0.344118
H    1.243146   -4.442233   -0.760322
H   -0.060419   -5.574762   -0.436598
H    0.276906   -4.276389    0.725409
C    3.320562   -0.613269   -0.076589
C    3.701940   -2.053502    0.270040
H    3.222119   -2.415073    1.188352
H    4.788171   -2.096653    0.430648
H    3.470184   -2.755232   -0.539733
C    3.881843   -0.263205   -1.452313
H    3.437980   -0.876000   -2.247708
H    4.964355   -0.452739   -1.453160
H    3.727252    0.792380   -1.701944
C    3.912059    0.326926    0.973547
H    3.580169    1.363937    0.846173
H    5.006898    0.314591    0.882171
H    3.669467    0.014903    1.996845
C   -0.059757    0.106656    3.667496
C    1.325556    0.615881    4.060003
H    2.096981   -0.160584    4.021061
H    1.287766    0.972264    5.094888
H    1.638368    1.455133    3.424205
C   -1.074416    1.193784    4.015542
H   -0.938202    2.083315    3.386235
H   -0.925110    1.491793    5.058726
H   -2.112961    0.856802    3.928105
C   -0.385315   -1.185538    4.399010
H   -1.386575   -1.551555    4.141139
H   -0.361947   -1.010289    5.481404
H    0.344601   -1.971698    4.170509
C    1.851989    2.618242   -0.576521
C   -0.520802    3.146113   -0.763897
C    0.342617    1.378889   -2.456037
O   -0.630700    1.192668   -3.202110
O    1.556588    1.472605   -3.127819
H    1.362526    1.360292   -4.077288
H    0.376173    1.972586    1.176049
H    0.196652    1.097179    1.567244
O   -1.054958    4.165558   -1.013662
O    2.788793    3.327279   -0.663079
83
TS3,11-Mn Gsolv= -2215.175351 Hsolv= -2215.061175 E= -2215.81231208
Mn   -1.651257    0.452610   -0.525473
P   -0.092001   -1.263504   -0.817650
P    0.277966    1.462919    0.288636
N    2.265061    0.112256   -1.057939
N    0.498031   -0.840664    1.913679
C    1.419310   -0.792904   -1.816821
H    1.957674   -1.717018   -2.030950
H    1.073752   -0.371862   -2.775438
C    1.681997    1.439362   -0.953403
H    1.284937    1.812057   -1.914894
H    2.436606    2.154372   -0.618735
C    0.759627   -1.767431    0.772402
H    0.371830   -2.743886    1.058172
H    1.842276   -1.832422    0.621626
C    1.094697    0.506825    1.674302
H    2.155959    0.368595    1.450408
H    0.990836    1.078511    2.595788
C   -0.605622   -2.965597   -1.454055
C   -1.137422   -2.808444   -2.876588
H   -2.008002   -2.144622   -2.925891
H   -1.448821   -3.794369   -3.248611
H   -0.369802   -2.423853   -3.560181
C    0.557170   -3.957975   -1.471360
H    1.017090   -4.103657   -0.486374
H    1.343615   -3.669954   -2.179289
H    0.174351   -4.935510   -1.795890
C   -1.714172   -3.492022   -0.541140
H   -1.360634   -3.699440    0.477878
H   -2.093062   -4.437736   -0.952541
H   -2.559999   -2.797778   -0.467478
C    3.728279    0.087481   -1.374060
C    4.216139   -1.356633   -1.480662
H    3.876958   -1.956964   -0.624651
H    5.312039   -1.360430   -1.479867
H    3.897847   -1.850958   -2.405536
C    4.029903    0.818302   -2.680965
H    3.448285    0.391850   -3.509126
H    5.092833    0.724938   -2.936056
H    3.798912    1.888622   -2.612920
C    4.494993    0.723120   -0.214211
H    4.227473    1.769928   -0.029342
H    5.568753    0.705036   -0.435623
H    4.332502    0.155412    0.712895
C    0.303329    3.194620    1.044303
C    1.697674    3.592652    1.528633
H    2.123544    2.888504    2.253852
H    1.623680    4.567370    2.030518
H    2.409349    3.710563    0.703072
C   -0.157202    4.192348   -0.014660
H    0.496687    4.188637   -0.896602
H   -0.127772    5.203718    0.413950
H   -1.183847    3.998734   -0.344388
C   -0.671984    3.214282    2.221537
H   -1.687317    2.927149    1.925135
H   -0.720743    4.236128    2.622302
H   -0.360462    2.557140    3.044683
C    0.862186   -1.422249    3.317840
C    0.190518   -0.535471    4.357909
H    0.618969    0.470009    4.416802
H    0.330833   -0.998580    5.340087
H   -0.890046   -0.456912    4.176081
C    0.293900   -2.830895    3.424364
H   -0.756220   -2.871769    3.108795
H    0.337123   -3.128592    4.476986
H    0.875790   -3.565637    2.858415
C    2.369886   -1.438415    3.484626
H    2.867096   -1.994660    2.680681
H    2.597305   -1.947850    4.427644
H    2.797844   -0.431847    3.540315
C   -2.757002    1.726643   -0.075905
C   -3.037678   -0.391608   -1.184510
H   -1.907349   -0.209618    0.991529
H   -0.530920   -0.701670    1.921282
C   -3.100726   -0.544115    2.141054
H   -3.910953   -0.401704    1.404781
H   -2.796303    0.383497    2.665625
O   -2.876197   -1.667018    2.638438
C   -1.344609    1.162139   -2.372989
O   -1.086461    0.547663   -3.420333
O   -1.557553    2.525100   -2.560228
H   -1.444270    2.700733   -3.513454
O   -4.020686   -0.867950   -1.627895
O   -3.585987    2.504215    0.241586
81
TS3,4-Mn-NO2 Gsolv= -2305.218350 Hsolv= -2305.103626 E= -2305.82644268
Mn    1.416497   -0.037789   -1.001672
P   -0.203520    1.512200   -0.277761
P   -0.280510   -1.502058   -0.246272
N   -2.516198    0.073265   -0.566671
N   -0.127998    0.017913    2.113244
C   -1.865608    1.253502   -1.102818
H   -2.461928    2.142664   -0.896119
H   -1.703430    1.211024   -2.193422
C   -1.924065   -1.151665   -1.074272
H   -1.755838   -1.131144   -2.165218
H   -2.579221   -2.001143   -0.868063
C   -0.701181    1.256317    1.506505
H   -0.337819    2.104337    2.085414
H   -1.791731    1.202699    1.585734
C   -0.750237   -1.210644    1.539411
H   -1.836816   -1.130897    1.640916
H   -0.393741   -2.059485    2.121102
C    0.080650    3.377318   -0.282793
C    0.261102    3.837949   -1.727414
H    1.113759    3.352284   -2.215969
H    0.446012    4.920934   -1.730382
H   -0.634722    3.651957   -2.333657
C   -1.093711    4.134789    0.338357
H   -1.276065    3.865811    1.385793
H   -2.028227    3.999058   -0.219439
H   -0.860013    5.208138    0.318805
C    1.354002    3.665557    0.512227
H    1.275867    3.364060    1.565483
H    1.541186    4.748033    0.497234
H    2.231947    3.171643    0.081306
C   -4.013649    0.081905   -0.526248
C   -4.519404    1.434055   -0.025667
H   -3.991368    1.747400    0.885565
H   -5.583869    1.342121    0.217826
H   -4.434789    2.230480   -0.774073
C   -4.608067   -0.198564   -1.905124
H   -4.228055    0.519004   -2.644812
H   -5.700754   -0.105391   -1.878271
H   -4.370436   -1.210888   -2.254303
C   -4.480539   -0.962844    0.487065
H   -4.151527   -1.981855    0.251656
H   -5.576569   -0.980139    0.513283
H   -4.121532   -0.707720    1.494139
C   -0.113217   -3.382897   -0.242348
C   -1.329650   -4.059670    0.391372
H   -1.500739   -3.758705    1.431751
H   -1.154331   -5.144273    0.394846
H   -2.251744   -3.885399   -0.175475
C    0.026723   -3.866702   -1.683621
H   -0.860401   -3.630142   -2.285129
H    0.142082   -4.959296   -1.677439
H    0.904248   -3.441452   -2.183502
C    1.143143   -3.747823    0.547711
H    2.051903   -3.333953    0.096733
H    1.247354   -4.841389    0.557638
H    1.099574   -3.415370    1.593740
C   -0.065674    0.048349    3.670955
C    0.606081   -1.236385    4.136582
H   -0.041212   -2.115088    4.053649
H    0.853429   -1.121649    5.196656
H    1.542287   -1.420879    3.591879
C    0.813272    1.229278    4.061864
H    1.768543    1.212778    3.518728
H    1.035421    1.149182    5.130579
H    0.331793    2.200039    3.908712
C   -1.467250    0.175953    4.231030
H   -1.949634    1.113000    3.932719
H   -1.396529    0.172719    5.324411
H   -2.105260   -0.665775    3.937121
C    2.584372   -1.297936   -1.404972
C    2.628815    1.154487   -1.479023
H    0.863157   -0.010470    1.808871
H    2.003907    0.026227    0.552218
O    3.489892   -1.227598    1.673654
O    3.801705    1.053626    1.421918
C    3.420334   -0.073376    1.388605
O    3.479166    1.882563   -1.824282
O    3.411750   -2.074831   -1.698085
N    0.659329   -0.054277   -2.864906
O    0.398469    1.005093   -3.476127
O    0.475330   -1.118167   -3.496191
82
TS3,4-Mn Gsolv= -2289.242000 Hsolv= -2289.127675 E= -2289.86240356
Mn   -1.405888    0.045571   -0.970491
P    0.244613   -1.492329   -0.328234
P    0.260925    1.492336   -0.183846
N    2.540405   -0.013898   -0.541437
N    0.125729   -0.106360    2.117463
C    1.917642   -1.192464   -1.114769
H    2.525489   -2.075622   -0.915974
H    1.771569   -1.124621   -2.205913
C    1.916391    1.208742   -1.016085
H    1.744808    1.207234   -2.107797
H    2.552994    2.067931   -0.792837
C    0.727002   -1.311348    1.473800
H    0.369987   -2.186962    2.014426
H    1.815776   -1.245049    1.567439
C    0.740684    1.147670    1.594872
H    1.827668    1.071351    1.691990
H    0.379195    1.973387    2.205585
C   -0.009166   -3.362112   -0.413127
C   -0.159023   -3.766488   -1.877547
H   -1.003462   -3.263401   -2.362860
H   -0.340845   -4.848986   -1.928310
H    0.748197   -3.554676   -2.457789
C    1.163006   -4.131219    0.197702
H    1.326758   -3.898840    1.256971
H    2.104661   -3.966209   -0.339963
H    0.941271   -5.205616    0.135910
C   -1.291518   -3.700417    0.346554
H   -1.241004   -3.425466    1.408870
H   -1.455220   -4.785901    0.299384
H   -2.170807   -3.213790   -0.089588
C    4.036607    0.011221   -0.502988
C    4.574221   -1.341237   -0.037426
H    4.053320   -1.688967    0.865496
H    5.636467   -1.231392    0.208673
H    4.506855   -2.120181   -0.805630
C    4.623016    0.340094   -1.874627
H    4.263053   -0.371560   -2.629978
H    5.718032    0.277941   -1.850050
H    4.356157    1.352899   -2.201083
C    4.480924    1.039641    0.536964
H    4.124307    2.055549    0.330565
H    5.576251    1.084462    0.561231
H    4.131532    0.748146    1.537632
C    0.070550    3.371770   -0.100789
C    1.272651    4.040424    0.568146
H    1.437084    3.705482    1.599124
H    1.085451    5.122371    0.607968
H    2.203167    3.896775    0.006281
C   -0.070830    3.915310   -1.520359
H    0.812714    3.700821   -2.135459
H   -0.182647    5.007265   -1.470425
H   -0.953130    3.514131   -2.030897
C   -1.195928    3.688232    0.694250
H   -2.095265    3.288480    0.213174
H   -1.310540    4.779302    0.754906
H   -1.160817    3.306820    1.723849
C    0.028363   -0.193823    3.666312
C   -0.669883    1.064501    4.164996
H   -0.030155    1.952241    4.136019
H   -0.945454    0.905362    5.212391
H   -1.592284    1.262336    3.602050
C   -0.843652   -1.398281    3.998210
H   -1.793393   -1.367819    3.446331
H   -1.077365   -1.365378    5.066996
H   -0.351623   -2.357510    3.809790
C    1.418596   -0.324109    4.254074
H    1.916692   -1.247413    3.938932
H    1.326369   -0.351728    5.345521
H    2.053753    0.531589    3.995703
C   -2.583346    1.286500   -1.343286
C   -2.569001   -1.131135   -1.547752
H   -0.860813   -0.082584    1.779771
H   -1.975260   -0.108029    0.604392
O   -3.562005    1.106047    1.724848
O   -3.856898   -1.163903    1.360555
C   -0.683868    0.093123   -2.837779
O   -0.273887   -0.844442   -3.540028
O   -0.730851    1.313487   -3.500985
H   -0.405325    1.155468   -4.407128
C   -3.488865   -0.035322    1.402215
O   -3.386588   -1.857024   -1.984899
O   -3.426075    2.059229   -1.628711
84
TS3,7-Mn-CH3 Gsolv= -2141.127464 Hsolv= -2141.012208 E= -2141.77931614
Mn   -1.568855    0.305296   -1.018055
P   -0.074642   -1.408008   -0.526396
P    0.319702    1.478946   -0.370393
N    2.384770   -0.247107   -0.930624
N    0.357883   -0.130750    1.990376
C    1.563713   -1.337169   -1.430802
H    2.064229   -2.291022   -1.258334
H    1.355799   -1.261491   -2.512931
C    1.859264    1.044034   -1.347245
H    1.602121    1.074573   -2.419347
H    2.601613    1.824246   -1.169374
C    0.567208   -1.404782    1.234197
H    0.011061   -2.173128    1.772383
H    1.633797   -1.651368    1.254637
C    0.974761    1.063161    1.331491
H    2.050203    0.880997    1.262825
H    0.794716    1.913662    1.989064
C   -0.587906   -3.218628   -0.680128
C   -0.856486   -3.478701   -2.161722
H   -1.610618   -2.796556   -2.573166
H   -1.231349   -4.504204   -2.285477
H    0.056216   -3.385992   -2.764311
C    0.477544   -4.195805   -0.183904
H    0.716354   -4.064176    0.878538
H    1.410303   -4.135858   -0.757725
H    0.093351   -5.218807   -0.302008
C   -1.868780   -3.424895    0.127934
H   -1.700914   -3.321438    1.208589
H   -2.239901   -4.444431   -0.046413
H   -2.662926   -2.724313   -0.157565
C    3.864204   -0.407735   -1.090235
C    4.289382   -1.794933   -0.609127
H    3.851651   -2.025445    0.372405
H    5.380061   -1.815814   -0.504138
H    4.022935   -2.595354   -1.308796
C    4.297728   -0.219102   -2.542787
H    3.767988   -0.917868   -3.203819
H    5.372982   -0.408791   -2.650137
H    4.104087    0.801755   -2.894762
C    4.573372    0.602753   -0.188357
H    4.353604    1.647354   -0.437532
H    5.657979    0.475051   -0.285089
H    4.306947    0.435736    0.864353
C    0.330350    3.364770   -0.275473
C    1.665068    3.935763    0.201341
H    1.974867    3.550828    1.180829
H    1.563695    5.025615    0.300462
H    2.478205    3.754289   -0.511563
C    0.032825    3.897627   -1.675954
H    0.811788    3.611712   -2.394913
H    0.000540    4.995705   -1.643643
H   -0.934242    3.545909   -2.055900
C   -0.778391    3.790994    0.686751
H   -1.760050    3.410202    0.381937
H   -0.836345    4.888222    0.701855
H   -0.591379    3.461175    1.718381
C    0.763338   -0.221033    3.504605
C    0.094942    0.949824    4.214486
H    0.522707    1.919711    3.941090
H    0.245686    0.826847    5.292014
H   -0.986183    0.969783    4.025952
C    0.245623   -1.530592    4.083092
H   -0.819334   -1.682748    3.877443
H    0.375239   -1.484407    5.169319
H    0.811816   -2.397286    3.726395
C    2.273899   -0.157136    3.642745
H    2.778012   -0.932605    3.053265
H    2.516186   -0.337459    4.696003
H    2.684065    0.821652    3.374149
C   -2.641437    1.649144   -1.239655
C   -2.874982   -0.666069   -1.611090
H   -0.668369    0.007279    2.002736
H   -2.019148    0.201664    0.581366
C   -3.067943    0.231322    1.826593
O   -4.281341    0.051701    1.220993
O   -2.608935   -0.632096    2.601694
H   -2.888208    1.310678    1.956670
H   -4.463410   -0.903457    1.197911
O   -3.462045    2.495993   -1.392098
O   -3.800263   -1.228200   -2.100465
C   -0.942905    0.407010   -3.053665
H   -0.369185   -0.472754   -3.384701
H   -1.820369    0.469867   -3.717649
H   -0.327628    1.292703   -3.275878
83
TS3,7-Mn-CHO Gsolv= -2215.160070 Hsolv= -2215.046602 E= -2215.79766927
Mn   -1.577244    0.468377   -0.796576
P    0.000160   -1.252772   -0.860699
P    0.265060    1.490951    0.143040
N    2.367590    0.125862   -0.994087
N    0.480485   -0.747237    1.907166
C    1.581251   -0.822759   -1.762701
H    2.136839   -1.752955   -1.889602
H    1.318010   -0.453884   -2.770765
C    1.756168    1.443970   -0.991785
H    1.422230    1.767264   -1.994773
H    2.470914    2.187677   -0.635231
C    0.732315   -1.716012    0.797227
H    0.271054   -2.657095    1.098256
H    1.814206   -1.856786    0.699492
C    1.005291    0.622966    1.622457
H    2.085155    0.540531    1.474869
H    0.809072    1.228442    2.507539
C   -0.457216   -2.958403   -1.522649
C   -0.843652   -2.781308   -2.990463
H   -1.678311   -2.082686   -3.122985
H   -1.155829   -3.753063   -3.397066
H    0.001638   -2.426971   -3.594545
C    0.688323   -3.965720   -1.427587
H    1.050860   -4.109572   -0.402284
H    1.541169   -3.696762   -2.062176
H    0.322484   -4.940500   -1.779334
C   -1.649454   -3.477983   -0.719804
H   -1.372068   -3.742504    0.309325
H   -2.029030   -4.391621   -1.197456
H   -2.474422   -2.756140   -0.671136
C    3.844563    0.106373   -1.242540
C    4.361434   -1.328195   -1.137350
H    3.997926   -1.813177   -0.220290
H    5.456458   -1.310672   -1.098334
H    4.087796   -1.951636   -1.996140
C    4.190183    0.677539   -2.616081
H    3.680144    0.123050   -3.414680
H    5.269491    0.608286   -2.800107
H    3.907779    1.734824   -2.696210
C    4.549073    0.906821   -0.147034
H    4.299117    1.973775   -0.150872
H    5.633099    0.838264   -0.294564
H    4.317901    0.499721    0.847306
C    0.210959    3.261233    0.788147
C    1.547868    3.714757    1.374300
H    1.890230    3.085264    2.204767
H    1.424626    4.732188    1.770719
H    2.345953    3.759165    0.624055
C   -0.155061    4.162814   -0.388910
H    0.600304    4.122894   -1.184762
H   -0.214326    5.202718   -0.039231
H   -1.126434    3.900213   -0.824494
C   -0.867778    3.343415    1.867970
H   -1.852972    3.037664    1.498845
H   -0.949125    4.384086    2.210829
H   -0.628846    2.730265    2.747725
C    0.958036   -1.262837    3.313096
C    0.261411   -0.404485    4.360941
H    0.609856    0.633051    4.371239
H    0.484850   -0.825478    5.346721
H   -0.828062   -0.415929    4.229976
C    0.531149   -2.714543    3.479814
H   -0.529535   -2.865311    3.250347
H    0.688380   -2.984165    4.529282
H    1.136813   -3.399491    2.877506
C    2.468279   -1.150027    3.418949
H    2.981898   -1.660264    2.594870
H    2.770793   -1.644886    4.348649
H    2.814710   -0.112763    3.471205
C   -2.711998    1.764320   -0.531246
C   -2.904307   -0.392912   -1.555995
H   -0.550333   -0.689552    1.991759
C   -1.087165    1.107460   -2.581041
H   -1.984672   -0.137815    0.713639
C   -2.952499   -0.476146    1.975212
O   -4.197765   -0.487163    1.410995
O   -2.451330   -1.519608    2.441002
H   -2.758982    0.523766    2.397128
H   -4.392370   -1.397959    1.131115
O   -3.555607    2.574031   -0.362038
O   -3.854689   -0.882945   -2.055994
O   -1.368074    2.181875   -3.154847
H   -0.523477    0.392514   -3.252910
81
TS3,7-Mn-CN Gsolv= -2101.886722 Hsolv= -2101.777688 E= -2102.51500258
Mn   -1.616459    0.123137   -1.146579
P   -0.032629   -1.432232   -0.548071
P    0.126017    1.471691   -0.482706
N    2.320976   -0.096873   -1.017520
N    0.335412   -0.048285    1.940618
C    1.571568   -1.246040   -1.494685
H    2.155859   -2.158051   -1.355193
H    1.309994   -1.174464   -2.566559
C    1.701945    1.146244   -1.439634
H    1.433253    1.154398   -2.512355
H    2.379178    1.982867   -1.260573
C    0.648883   -1.300142    1.185681
H    0.227081   -2.120484    1.767165
H    1.736775   -1.407739    1.147083
C    0.763094    1.211463    1.256514
H    1.857112    1.256235    1.261971
H    0.367167    2.030553    1.858099
C   -2.840138   -0.978907   -1.706134
O   -3.732244   -1.650665   -2.109070
O   -3.543763    2.156250   -1.982706
C   -2.722152    1.374991   -1.630381
C   -0.397275   -3.281986   -0.608179
C   -0.611145   -3.653437   -2.074691
H   -1.373569   -3.029009   -2.556252
H   -0.945360   -4.698188   -2.137573
H    0.317415   -3.567973   -2.653419
C    0.734058   -4.136517   -0.036000
H    0.868189   -3.996826    1.043170
H    1.698219   -3.958502   -0.528130
H    0.483078   -5.194907   -0.192421
C   -1.672397   -3.535842    0.195506
H   -1.571652   -3.227750    1.246606
H   -1.891563   -4.612646    0.189657
H   -2.539338   -3.015839   -0.226246
C    3.805531   -0.186174   -1.185783
C    4.324587   -1.389253   -0.398806
H    4.037707   -1.314511    0.659301
H    5.419346   -1.409637   -0.451119
H    3.973544   -2.352628   -0.785632
C    4.196217   -0.308252   -2.656840
H    3.809498   -1.233620   -3.102307
H    5.287900   -0.318189   -2.765602
H    3.810809    0.540761   -3.236838
C    4.466658    1.052526   -0.580511
H    4.336281    1.954314   -1.189301
H    5.545794    0.878796   -0.501939
H    4.081818    1.252696    0.429473
C   -0.011670    3.354055   -0.485417
C    1.199393    4.041421    0.147187
H    1.272818    3.858987    1.226135
H    1.092111    5.126644    0.012445
H    2.150880    3.751241   -0.315761
C   -0.138563    3.794889   -1.942977
H    0.787102    3.618784   -2.505519
H   -0.344411    4.873749   -1.975868
H   -0.958762    3.283212   -2.462231
C   -1.268546    3.745187    0.290384
H   -2.181727    3.376269   -0.188179
H   -1.334645    4.841329    0.332073
H   -1.255719    3.378243    1.326210
C    0.850906   -0.132150    3.424032
C    0.510665    1.175718    4.126693
H    1.149806    2.004315    3.804625
H    0.685506    1.031899    5.197859
H   -0.540735    1.454806    3.992599
C    0.114773   -1.279998    4.103486
H   -0.970943   -1.201437    3.970724
H    0.326044   -1.228523    5.176529
H    0.448409   -2.264068    3.759792
C    2.350618   -0.366744    3.451898
H    2.634469   -1.352307    3.068700
H    2.666568   -0.323519    4.500353
H    2.910408    0.405911    2.912321
H   -0.697459    0.015695    2.040554
C   -3.179183    0.427378    1.620501
O   -2.439064    0.466889    2.624362
H   -3.540292    1.326422    1.105515
H   -2.104343    0.078490    0.418106
O   -4.076122   -0.588024    1.450884
H   -3.788891   -1.337763    2.000163
H   -0.862196    0.121554   -2.552597
86
TS3,7-Mn-COCH3 Gsolv= -2254.424908 Hsolv= -2254.306416 E= -2255.08676991
Mn   -1.702624   -0.526061    0.168230
P   -0.050948    0.641418    1.338691
P    0.226792   -1.157807   -0.942578
N    2.194733   -0.891461    0.972766
N    0.919645    1.613511   -1.192264
C    1.364761   -0.359083    2.042187
H    1.950737    0.324088    2.659142
H    0.936413   -1.135207    2.695589
C    1.498379   -1.916608    0.208407
H    0.978409   -2.652577    0.845045
H    2.211829   -2.467729   -0.407374
C    0.952260    1.823492    0.287539
H    0.542526    2.819771    0.458393
H    1.996604    1.800880    0.616468
C    1.285644    0.228725   -1.615171
H    2.318264    0.051361   -1.306012
H    1.229611    0.207194   -2.703258
C   -0.524780    1.812420    2.744764
C   -1.063668    0.957287    3.890051
H   -1.898277    0.318817    3.575164
H   -1.432787    1.618036    4.686671
H   -0.285622    0.316571    4.324366
C    0.650587    2.647464    3.253091
H    1.049938    3.331474    2.494449
H    1.476602    2.035543    3.635068
H    0.297197    3.267684    4.088537
C   -1.620282    2.750169    2.239047
H   -1.293547    3.361350    1.386503
H   -1.896205    3.440346    3.048362
H   -2.524461    2.207982    1.942124
C    3.603106   -1.243305    1.340715
C    4.221028   -0.121733    2.173652
H    4.055414    0.860062    1.707967
H    5.302976   -0.283943    2.238324
H    3.841865   -0.092598    3.201532
C    3.669272   -2.549638    2.130171
H    3.034331   -2.500852    3.024811
H    4.696920   -2.743781    2.461627
H    3.348448   -3.408101    1.527342
C    4.435623   -1.351654    0.062958
H    4.083322   -2.126271   -0.628226
H    5.469821   -1.606056    0.323923
H    4.448315   -0.392653   -0.473649
C    0.201254   -2.287094   -2.456967
C    1.602870   -2.615360   -2.970776
H    2.204661   -1.723857   -3.187365
H    1.506293   -3.177246   -3.910160
H    2.164757   -3.249164   -2.274535
C   -0.503965   -3.580617   -2.057089
H   -0.038563   -4.058552   -1.183959
H   -0.452571   -4.292251   -2.892749
H   -1.563345   -3.408113   -1.835220
C   -0.598299   -1.595343   -3.561484
H   -1.594204   -1.286509   -3.223279
H   -0.735084   -2.299247   -4.394082
H   -0.087764   -0.711786   -3.967271
C    1.749726    2.688490   -1.985892
C    1.305901    2.612068   -3.441258
H    1.633136    1.694784   -3.940983
H    1.762930    3.448924   -3.979626
H    0.216949    2.703554   -3.537680
C    1.431475    4.068310   -1.426454
H    0.353638    4.256261   -1.375034
H    1.868680    4.807772   -2.105278
H    1.876806    4.231901   -0.439571
C    3.236125    2.406288   -1.857487
H    3.565662    2.350491   -0.813002
H    3.768626    3.243728   -2.322277
H    3.542217    1.495108   -2.381435
C   -2.854697   -1.125102   -0.989904
C   -3.070835   -0.112719    1.173432
H   -0.060587    1.798437   -1.477044
C   -1.701586   -2.157103    1.344424
H   -1.755578    0.895450   -0.720281
C   -2.478782    1.970372   -1.701525
O   -3.711051    2.114311   -1.126218
O   -1.670150    2.922829   -1.718832
H   -2.538293    1.227310   -2.510655
H   -3.661694    2.856669   -0.499911
O   -3.703796   -1.404839   -1.766242
O   -4.052425    0.060099    1.809829
O   -1.097744   -2.277716    2.433785
C   -2.652524   -3.300016    1.019661
H   -2.500883   -3.682595    0.003888
H   -2.553052   -4.123693    1.740162
H   -3.684319   -2.921496    1.058392
87
TS3,7-Mn-COOCH3 Gsolv= -2329.633575 Hsolv= -2329.514747 E= -2330.30191610
Mn   -1.725359   -0.265961    0.068994
P    0.038330    0.391465    1.449298
P    0.121239   -0.758319   -1.265599
N    2.089892   -1.233248    0.598600
N    1.068289    1.909266   -0.736600
C    1.263663   -0.989137    1.769916
H    1.887243   -0.679610    2.609646
H    0.692144   -1.877981    2.091348
C    1.345081   -1.917638   -0.446055
H    0.781467   -2.790938   -0.075382
H    2.028355   -2.273608   -1.219260
C    1.207654    1.660725    0.727856
H    0.990816    2.607040    1.221779
H    2.242842    1.372405    0.935268
C    1.270528    0.685338   -1.566956
H    2.298083    0.345648   -1.409460
H    1.150228    0.994568   -2.604617
C   -0.243991    1.190687    3.141789
C   -1.009239    0.201848    4.017720
H   -1.988682   -0.053996    3.597707
H   -1.176367    0.658114    5.003181
H   -0.446968   -0.727788    4.173780
C    1.064266    1.560448    3.842203
H    1.688930    2.248568    3.259964
H    1.667305    0.681469    4.100300
H    0.818431    2.068762    4.785030
C   -1.081804    2.454141    2.940141
H   -0.518659    3.258774    2.449450
H   -1.391906    2.832913    3.923822
H   -1.990039    2.268710    2.353251
C    3.455331   -1.784960    0.871840
C    4.163479   -0.910753    1.907427
H    4.110454    0.151816    1.630480
H    5.220946   -1.194678    1.950379
H    3.765217   -1.028223    2.921598
C    3.386526   -3.225782    1.374037
H    2.783939   -3.297933    2.289114
H    4.391187   -3.600157    1.606673
H    2.950093   -3.894069    0.620678
C    4.290975   -1.713077   -0.406557
H    3.942769   -2.387646   -1.196898
H    5.322532   -2.004637   -0.178117
H    4.309299   -0.688180   -0.803251
C   -0.020091   -1.385683   -3.047578
C    1.337793   -1.488098   -3.744986
H    1.847427   -0.523168   -3.849013
H    1.173982   -1.872994   -4.761061
H    2.020947   -2.185144   -3.244579
C   -0.666675   -2.769423   -3.034586
H   -0.059095   -3.503099   -2.488116
H   -0.760824   -3.122936   -4.070681
H   -1.669276   -2.755591   -2.593264
C   -0.913603   -0.412854   -3.816495
H   -1.913263   -0.333041   -3.374194
H   -1.034008   -0.779484   -4.845394
H   -0.487946    0.598172   -3.881269
C    1.950286    3.103267   -1.253603
C    1.433392    3.477345   -2.637074
H    1.661040    2.725307   -3.399204
H    1.930982    4.402864   -2.944889
H    0.351734    3.663824   -2.628592
C    1.772767    4.284380   -0.309104
H    0.716570    4.507322   -0.120253
H    2.220682    5.161024   -0.788246
H    2.290418    4.139321    0.644727
C    3.409910    2.690449   -1.308591
H    3.772834    2.307265   -0.347065
H    3.996245    3.585219   -1.545730
H    3.612236    1.950534   -2.090112
C   -2.968617   -0.749475   -1.060813
C   -3.012440    0.255245    1.126135
H    0.096631    2.246912   -0.868821
C   -1.736162   -2.090289    0.909268
H   -1.680438    1.238324   -0.632089
C   -2.229700    2.631395   -1.195434
O   -3.562305    2.587821   -0.897923
O   -1.480482    3.474731   -0.658425
H   -2.079741    2.269901   -2.225841
H   -3.688290    3.000381   -0.025959
O   -3.870495   -1.047924   -1.761613
O   -3.941885    0.582902    1.776466
O   -1.868602   -2.412521    2.099792
O   -1.627663   -3.140922    0.011241
C   -1.483302   -4.460987    0.535717
H   -1.332455   -5.114141   -0.328186
H   -0.611902   -4.529123    1.200032
H   -2.375690   -4.782662    1.083406
84
TS3,7-Mn-COOH Gsolv= -2290.399770 Hsolv= -2290.283094 E= -2291.04093350
Mn   -1.686506    0.496184   -0.402867
P   -0.029666   -0.991867   -1.127792
P    0.205059    1.374897    0.613013
N    2.216076    0.574990   -1.084914
N    0.803129   -1.259460    1.598140
C    1.394589   -0.169540   -2.024963
H    1.980261   -0.965105   -2.487277
H    0.974372    0.454783   -2.830424
C    1.548381    1.783450   -0.630076
H    1.081377    2.352122   -1.454269
H    2.264524    2.448940   -0.142901
C    0.955257   -1.828421    0.226825
H    0.612775   -2.861120    0.282386
H    2.017936   -1.813105   -0.035564
C    1.166919    0.185862    1.686024
H    2.227063    0.275025    1.434496
H    1.017262    0.480200    2.724097
C   -0.455882   -2.512844   -2.166259
C   -1.064034   -2.035341   -3.482945
H   -1.972549   -1.441397   -3.330638
H   -1.335622   -2.912762   -4.086116
H   -0.353983   -1.437685   -4.068771
C    0.766441   -3.379101   -2.472033
H    1.274151   -3.744235   -1.571150
H    1.503825   -2.861328   -3.097505
H    0.431828   -4.263019   -3.032645
C   -1.481532   -3.341860   -1.392041
H   -1.058043   -3.800979   -0.488777
H   -1.833435   -4.160041   -2.035476
H   -2.357534   -2.753628   -1.092405
C    3.659075    0.745378   -1.445980
C    4.242197   -0.587790   -1.912482
H    3.988691   -1.401019   -1.217880
H    5.334367   -0.503352   -1.943396
H    3.918231   -0.872132   -2.920161
C    3.840785    1.788702   -2.547054
H    3.238644    1.534195   -3.429481
H    4.890694    1.835494   -2.861905
H    3.550558    2.791624   -2.210009
C    4.438268    1.148291   -0.193967
H    4.107774    2.097457    0.243302
H    5.497691    1.269433   -0.449398
H    4.364104    0.367973    0.576448
C    0.153582    2.855107    1.788402
C    1.532309    3.207779    2.347986
H    1.997629    2.387709    2.908027
H    1.415919    4.047586    3.047007
H    2.231174    3.533270    1.568215
C   -0.388812    4.056707    1.019197
H    0.255817    4.328690    0.173155
H   -0.430768    4.921798    1.695438
H   -1.401370    3.880626    0.639673
C   -0.792989    2.516433    2.939784
H   -1.802523    2.273690    2.588997
H   -0.873090    3.391512    3.599430
H   -0.435164    1.679954    3.555491
C    1.534443   -2.099872    2.707272
C    0.985130   -1.637470    4.051322
H    1.330992   -0.638670    4.336226
H    1.343262   -2.329185    4.820728
H   -0.112265   -1.654766    4.068870
C    1.203960   -3.571621    2.498631
H    0.127385   -3.743380    2.388264
H    1.541288   -4.115115    3.387049
H    1.730444   -3.999626    1.639112
C    3.035468   -1.886541    2.628449
H    3.439840   -2.115124    1.634951
H    3.500648   -2.580686    3.337505
H    3.337182   -0.874419    2.917551
C   -2.849024    1.565361    0.339841
C   -3.044307   -0.287006   -1.182858
H   -0.200388   -1.369490    1.834285
C   -1.483630    1.648959   -2.029554
O   -1.245584    1.330324   -3.206028
H   -1.853344   -0.500310    0.911439
C   -2.557828   -1.263446    2.109537
O   -3.877589   -1.261508    1.752024
O   -1.917143   -2.335232    2.178656
H   -2.367320   -0.411929    2.783446
H   -4.051064   -2.072724    1.244194
O   -1.746708    3.007324   -1.863451
H   -1.669048    3.419475   -2.744452
O   -3.703314    2.214961    0.831084
O   -4.016596   -0.748503   -1.665628
81
TS3,7-Mn-H Gsolv= -2101.888536 Hsolv= -2101.777774 E= -2102.51482507
Mn   -1.546770    0.315992   -1.156806
P   -0.106798   -1.395306   -0.588952
P    0.288478    1.488060   -0.416814
N    2.359256   -0.236146   -0.967763
N    0.277626   -0.134116    1.943406
C    1.532276   -1.307445   -1.491351
H    2.033143   -2.267866   -1.359648
H    1.301084   -1.190576   -2.566716
C    1.847618    1.063269   -1.363880
H    1.596469    1.115898   -2.438863
H    2.590381    1.837191   -1.159252
C    0.509469   -1.398660    1.178850
H   -0.047632   -2.176689    1.701779
H    1.577539   -1.638168    1.210601
C    0.885191    1.075502    1.305385
H    1.968974    0.929254    1.278829
H    0.654892    1.921249    1.953695
C   -0.611431   -3.206357   -0.749771
C   -0.819965   -3.485971   -2.237307
H   -1.540741   -2.796755   -2.693599
H   -1.209027   -4.506045   -2.360884
H    0.119945   -3.421050   -2.799945
C    0.439731   -4.170436   -0.199167
H    0.579500   -4.072097    0.884080
H    1.418479   -4.061771   -0.682826
H    0.100104   -5.198622   -0.386669
C   -1.919584   -3.405979    0.014220
H   -1.797532   -3.250218    1.094772
H   -2.263391   -4.439849   -0.128914
H   -2.714312   -2.735908   -0.334523
C    3.839367   -0.409681   -1.103157
C    4.241865   -1.802008   -0.617589
H    3.788245   -2.028038    0.357791
H    5.330681   -1.836005   -0.498416
H    3.975768   -2.599001   -1.321170
C    4.295868   -0.221577   -2.548275
H    3.775054   -0.918753   -3.217942
H    5.372368   -0.412651   -2.639247
H    4.108961    0.800001   -2.901985
C    4.542106    0.593768   -0.188952
H    4.358257    1.639683   -0.459901
H    5.625728    0.437765   -0.246135
H    4.233537    0.448129    0.855459
C    0.305971    3.372555   -0.334893
C    1.584420    3.932687    0.288085
H    1.700973    3.658112    1.343324
H    1.539014    5.029939    0.247035
H    2.490705    3.627929   -0.249295
C    0.181173    3.886070   -1.768466
H    1.064846    3.634191   -2.368988
H    0.093983    4.981270   -1.752619
H   -0.704633    3.487647   -2.277700
C   -0.895295    3.824274    0.493966
H   -1.846141    3.499481    0.057155
H   -0.906290    4.922148    0.539801
H   -0.850987    3.455981    1.528792
C    0.669918   -0.239359    3.461235
C    0.010021    0.934560    4.174403
H    0.471398    1.897559    3.933908
H    0.124457    0.786314    5.253149
H   -1.064214    0.986980    3.954743
C    0.124259   -1.546118    4.020381
H   -0.940822   -1.678858    3.799792
H    0.239739   -1.512987    5.108579
H    0.680026   -2.419212    3.663145
C    2.179086   -0.196506    3.617316
H    2.681605   -0.978570    3.035544
H    2.405183   -0.378751    4.673899
H    2.605280    0.776927    3.354431
C   -2.541274    1.675967   -1.593062
C   -2.842089   -0.660609   -1.785297
H   -0.752423   -0.013129    1.962950
H   -2.106096    0.285775    0.388070
C   -3.135808    0.315260    1.635281
O   -4.348664    0.128736    1.035465
O   -2.662416   -0.544761    2.405315
H   -2.954469    1.394444    1.758449
H   -4.532020   -0.826587    1.023144
O   -3.294110    2.537220   -1.910479
O   -3.777127   -1.236939   -2.235163
H   -0.768522    0.291736   -2.549376
83
TS3,7-Mn-NH2 Gsolv= -2157.194221 Hsolv= -2157.080650 E= -2157.83769374
Mn   -1.619906    0.287185   -1.029036
P   -0.041360   -1.405769   -0.580900
P    0.230361    1.506855   -0.317383
N    2.334633   -0.117435   -1.007889
N    0.423746   -0.222164    1.976986
C    1.537894   -1.203149   -1.557861
H    2.085533   -2.143832   -1.492426
H    1.242318   -1.037331   -2.606701
C    1.762448    1.177960   -1.342101
H    1.479175    1.259306   -2.404818
H    2.481440    1.972109   -1.131113
C    0.686669   -1.435768    1.142551
H    0.237237   -2.275782    1.672336
H    1.769853   -1.581436    1.082920
C    0.911598    1.051117    1.360271
H    2.000600    0.983008    1.281499
H    0.652292    1.852960    2.052377
C   -0.487479   -3.227247   -0.784833
C   -0.881118   -3.427503   -2.247614
H   -1.733478   -2.800502   -2.536974
H   -1.169775   -4.476433   -2.402272
H   -0.048288   -3.209106   -2.928738
C    0.664791   -4.171125   -0.441907
H    1.028170   -4.048630    0.586122
H    1.516415   -4.061571   -1.124126
H    0.307926   -5.206506   -0.536208
C   -1.678793   -3.534094    0.122502
H   -1.408139   -3.519723    1.186625
H   -2.049060   -4.543717   -0.103822
H   -2.509446   -2.832194   -0.023707
C    3.815355   -0.220131   -1.191420
C    4.294233   -1.616236   -0.793891
H    3.892865   -1.911469    0.185702
H    5.387534   -1.608436   -0.719261
H    4.032718   -2.388367   -1.526314
C    4.222684    0.061584   -2.636445
H    3.703627   -0.616756   -3.326885
H    5.301423   -0.088449   -2.769199
H    3.992179    1.093571   -2.929424
C    4.501735    0.761844   -0.241602
H    4.260790    1.811770   -0.444119
H    5.589106    0.662045   -0.340531
H    4.235119    0.540429    0.801669
C    0.176168    3.385421   -0.150319
C    1.471492    3.979373    0.401654
H    1.695163    3.640658    1.420563
H    1.363032    5.072226    0.443363
H    2.341475    3.766718   -0.231208
C   -0.082941    3.948330   -1.546929
H    0.746427    3.734786   -2.233626
H   -0.186247    5.040429   -1.482710
H   -1.006738    3.551626   -1.986810
C   -0.980025    3.749501    0.779638
H   -1.943380    3.387090    0.403535
H   -1.043331    4.843737    0.858358
H   -0.840493    3.357757    1.797003
C    0.926468   -0.366282    3.458826
C    0.270017    0.746560    4.267547
H    0.674360    1.737756    4.039910
H    0.467017    0.557308    5.327867
H   -0.818334    0.761774    4.125814
C    0.475345   -1.717240    3.997489
H   -0.593793   -1.892585    3.832493
H    0.652973   -1.719207    5.077766
H    1.047970   -2.548918    3.574299
C    2.439964   -0.261099    3.514518
H    2.935331   -0.991456    2.863313
H    2.746264   -0.480871    4.543462
H    2.803986    0.742792    3.272721
C   -2.730214    1.600204   -1.241731
C   -2.965664   -0.735828   -1.433369
H   -0.607873   -0.174857    2.077008
H   -2.025456    0.198033    0.556069
C   -2.949750    0.167783    1.880951
O   -4.211225    0.019536    1.385746
O   -2.419832   -0.732633    2.565380
H   -2.745383    1.238824    2.040089
H   -4.408609   -0.932498    1.348200
N   -0.867212    0.318259   -2.998511
H   -1.702700    0.220394   -3.579408
H   -0.584624    1.283430   -3.191708
O   -3.951414   -1.346813   -1.684620
O   -3.570774    2.428624   -1.377565
83
TS3,7-Mn-NO2 Gsolv= -2306.377016 Hsolv= -2306.261254 E= -2307.00671605
Mn   -1.697924    0.359538   -0.572602
P   -0.037544   -1.301034   -0.766819
P    0.197781    1.508043    0.184462
N    2.198051    0.228432   -1.201967
N    0.789888   -0.717261    1.917432
C    1.366441   -0.750836   -1.880781
H    1.950004   -1.641057   -2.119558
H    0.929799   -0.378789   -2.824061
C    1.543835    1.523986   -1.118873
H    1.087079    1.839530   -2.072732
H    2.265700    2.292833   -0.836046
C    0.941817   -1.671598    0.781333
H    0.596885   -2.637189    1.150052
H    2.003540   -1.743948    0.525508
C    1.136698    0.692371    1.574543
H    2.201883    0.723357    1.328378
H    0.964207    1.283194    2.473922
C   -0.446179   -3.070274   -1.293533
C   -1.064397   -3.028868   -2.689072
H   -1.991388   -2.445082   -2.718878
H   -1.305596   -4.055628   -2.996473
H   -0.371365   -2.613992   -3.432050
C    0.792267   -3.966953   -1.332187
H    1.312734   -4.032276   -0.369160
H    1.514536   -3.651413   -2.094722
H    0.471965   -4.984808   -1.594393
C   -1.456894   -3.639469   -0.296430
H   -1.018062   -3.819450    0.693471
H   -1.814404   -4.608470   -0.670734
H   -2.331525   -2.990508   -0.164938
C    3.639292    0.278378   -1.610600
C    4.214420   -1.135997   -1.670143
H    3.967799   -1.707744   -0.764317
H    5.306201   -1.070635   -1.737264
H    3.877742   -1.701678   -2.546365
C    3.810298    0.952302   -2.970276
H    3.212362    0.443814   -3.738241
H    4.860348    0.916387   -3.285930
H    3.508873    2.006800   -2.941807
C    4.430074    1.029672   -0.539704
H    4.117247    2.072307   -0.411722
H    5.489806    1.048632   -0.819759
H    4.345803    0.521384    0.430647
C    0.128757    3.271488    0.859688
C    1.499824    3.770030    1.318220
H    1.937359    3.160186    2.117410
H    1.379348    4.786211    1.718464
H    2.222370    3.832623    0.495973
C   -0.389080    4.190170   -0.244315
H    0.280141    4.206213   -1.114208
H   -0.448252    5.214421    0.148636
H   -1.390699    3.905475   -0.586189
C   -0.841583    3.290252    2.040797
H   -1.844332    2.946644    1.761489
H   -0.935488    4.322862    2.404053
H   -0.494267    2.680739    2.886109
C    1.538142   -1.189445    3.218715
C    1.036477   -0.320460    4.365747
H    1.412538    0.706470    4.321475
H    1.400706   -0.753774    5.302865
H   -0.059977   -0.299569    4.410250
C    1.170109   -2.643282    3.484111
H    0.086575   -2.806753    3.460536
H    1.525440   -2.896134    4.488206
H    1.656010   -3.333820    2.787059
C    3.039000   -1.050531    3.044814
H    3.412629   -1.597847    2.171211
H    3.513235   -1.487353    3.930892
H    3.364441   -0.006872    2.983403
C   -2.864776    1.632859   -0.230723
C   -3.059421   -0.672296   -1.005217
H   -0.211914   -0.770565    2.195180
H   -1.919867   -0.134158    0.974040
C   -2.536448   -0.427557    2.315798
O   -3.872416   -0.543904    2.031784
O   -1.890646   -1.421706    2.731402
H   -2.336175    0.595874    2.679012
H   -4.053249   -1.478706    1.833007
N   -1.441250    0.980754   -2.468855
O   -1.446715    0.184201   -3.434306
O   -1.332408    2.195067   -2.754671
O   -4.024311   -1.297104   -1.241709
O   -3.708887    2.411142    0.012616
82
TS3,7-Mn-OH Gsolv= -2177.105535 Hsolv= -2176.991630 E= -2177.73715606
Mn   -1.659185    0.235028   -1.011470
P   -0.023959   -1.407738   -0.578304
P    0.168247    1.520878   -0.300383
N    2.305211   -0.049799   -1.041379
N    0.479808   -0.223947    1.981105
C    1.527338   -1.149240   -1.589737
H    2.100181   -2.076607   -1.542330
H    1.230135   -0.991867   -2.640036
C    1.690662    1.232190   -1.349000
H    1.386287    1.321182   -2.405677
H    2.389537    2.043002   -1.137581
C    0.754963   -1.413062    1.118923
H    0.356967   -2.275224    1.654719
H    1.838770   -1.520905    1.014192
C    0.855738    1.095203    1.380481
H    1.947545    1.147118    1.330948
H    0.494720    1.857173    2.073433
C   -0.425070   -3.237262   -0.778853
C   -0.847995   -3.438834   -2.233173
H   -1.715972   -2.824612   -2.503067
H   -1.121995   -4.491847   -2.385495
H   -0.033366   -3.203903   -2.930565
C    0.760852   -4.149871   -0.469000
H    1.141091   -4.027007    0.552742
H    1.594942   -4.010026   -1.167137
H    0.430740   -5.193656   -0.566161
C   -1.583763   -3.576664    0.159033
H   -1.283635   -3.558783    1.215012
H   -1.934775   -4.594155   -0.061910
H   -2.435312   -2.895278    0.039727
C    3.782956   -0.119880   -1.275977
C    4.315683   -1.461208   -0.771544
H    3.993696   -1.651698    0.261744
H    5.411267   -1.437203   -0.782140
H    4.015360   -2.311518   -1.394148
C    4.127602    0.048111   -2.754110
H    3.655718   -0.733188   -3.363743
H    5.212050   -0.021247   -2.905459
H    3.801936    1.025219   -3.133454
C    4.475755    0.966791   -0.452347
H    4.282544    1.981504   -0.818217
H    5.560445    0.817560   -0.500896
H    4.173813    0.914170    0.603379
C    0.067133    3.398924   -0.157810
C    1.347847    4.030426    0.386014
H    1.571946    3.716371    1.412577
H    1.215342    5.121215    0.405074
H    2.225992    3.824335   -0.237685
C   -0.206121    3.928293   -1.565201
H    0.631440    3.733443   -2.246977
H   -0.349098    5.016694   -1.518805
H   -1.113551    3.491019   -2.001542
C   -1.096369    3.758007    0.764134
H   -2.049806    3.353437    0.407377
H   -1.193437    4.851894    0.801540
H   -0.939893    3.411758    1.794580
C    1.067709   -0.379523    3.430072
C    0.474922    0.737633    4.279765
H    0.904315    1.718431    4.053302
H    0.701302    0.523314    5.329327
H   -0.616938    0.790835    4.177096
C    0.624765   -1.727576    3.984340
H   -0.453361   -1.888322    3.868715
H    0.851488   -1.737585    5.055252
H    1.165260   -2.565846    3.533163
C    2.582924   -0.296507    3.402663
H    3.034026   -1.043527    2.738865
H    2.939112   -0.505103    4.417869
H    2.949635    0.697684    3.127256
C   -2.828360    1.516141   -1.175748
C   -2.991952   -0.835163   -1.353748
H   -0.547962   -0.235855    2.146317
H   -2.060127    0.145058    0.556359
C   -2.868411    0.151601    1.891710
O   -4.158657   -0.017050    1.481086
O   -2.295342   -0.729608    2.572815
H   -2.667850    1.227500    2.026211
H   -4.347809   -0.971413    1.470525
O   -0.923773    0.344015   -2.980269
H   -1.732034    0.482036   -3.483806
O   -3.970791   -1.474443   -1.535497
O   -3.706856    2.305416   -1.247736
84
TS3,7-Mn Gsolv= -2290.399770 Hsolv= -2290.283094 E= -2291.04093350
Mn   -1.686506    0.496184   -0.402867
P   -0.029666   -0.991867   -1.127792
P    0.205059    1.374897    0.613013
N    2.216076    0.574990   -1.084914
N    0.803129   -1.259460    1.598140
C    1.394589   -0.169540   -2.024963
H    1.980261   -0.965105   -2.487277
H    0.974372    0.454783   -2.830424
C    1.548381    1.783450   -0.630076
H    1.081377    2.352122   -1.454269
H    2.264524    2.448940   -0.142901
C    0.955257   -1.828421    0.226825
H    0.612775   -2.861120    0.282386
H    2.017936   -1.813105   -0.035564
C    1.166919    0.185862    1.686024
H    2.227063    0.275025    1.434496
H    1.017262    0.480200    2.724097
C   -0.455882   -2.512844   -2.166259
C   -1.064034   -2.035341   -3.482945
H   -1.972549   -1.441397   -3.330638
H   -1.335622   -2.912762   -4.086116
H   -0.353983   -1.437685   -4.068771
C    0.766441   -3.379101   -2.472033
H    1.274151   -3.744235   -1.571150
H    1.503825   -2.861328   -3.097505
H    0.431828   -4.263019   -3.032645
C   -1.481532   -3.341860   -1.392041
H   -1.058043   -3.800979   -0.488777
H   -1.833435   -4.160041   -2.035476
H   -2.357534   -2.753628   -1.092405
C    3.659075    0.745378   -1.445980
C    4.242197   -0.587790   -1.912482
H    3.988691   -1.401019   -1.217880
H    5.334367   -0.503352   -1.943396
H    3.918231   -0.872132   -2.920161
C    3.840785    1.788702   -2.547054
H    3.238644    1.534195   -3.429481
H    4.890694    1.835494   -2.861905
H    3.550558    2.791624   -2.210009
C    4.438268    1.148291   -0.193967
H    4.107774    2.097457    0.243302
H    5.497691    1.269433   -0.449398
H    4.364104    0.367973    0.576448
C    0.153582    2.855107    1.788402
C    1.532309    3.207779    2.347986
H    1.997629    2.387709    2.908027
H    1.415919    4.047586    3.047007
H    2.231174    3.533270    1.568215
C   -0.388812    4.056707    1.019197
H    0.255817    4.328690    0.173155
H   -0.430768    4.921798    1.695438
H   -1.401370    3.880626    0.639673
C   -0.792989    2.516433    2.939784
H   -1.802523    2.273690    2.588997
H   -0.873090    3.391512    3.599430
H   -0.435164    1.679954    3.555491
C    1.534443   -2.099872    2.707272
C    0.985130   -1.637470    4.051322
H    1.330992   -0.638670    4.336226
H    1.343262   -2.329185    4.820728
H   -0.112265   -1.654766    4.068870
C    1.203960   -3.571621    2.498631
H    0.127385   -3.743380    2.388264
H    1.541288   -4.115115    3.387049
H    1.730444   -3.999626    1.639112
C    3.035468   -1.886541    2.628449
H    3.439840   -2.115124    1.634951
H    3.500648   -2.580686    3.337505
H    3.337182   -0.874419    2.917551
C   -2.849024    1.565361    0.339841
C   -3.044307   -0.287006   -1.182858
H   -0.200388   -1.369490    1.834285
C   -1.483630    1.648959   -2.029554
O   -1.245584    1.330324   -3.206028
H   -1.853344   -0.500310    0.911439
C   -2.557828   -1.263446    2.109537
O   -3.877589   -1.261508    1.752024
O   -1.917143   -2.335232    2.178656
H   -2.367320   -0.411929    2.783446
H   -4.051064   -2.072724    1.244194
O   -1.746708    3.007324   -1.863451
H   -1.669048    3.419475   -2.744452
O   -3.703314    2.214961    0.831084
O   -4.016596   -0.748503   -1.665628
83
TS6,3-Mn-NO2 Gsolv= -2306.387080 Hsolv= -2306.269992 E= -2307.01239457
Mn   -1.658234   -0.877690   -0.024787
P    0.484726   -1.270663    0.843784
P   -0.372062    0.737685   -1.184137
N    2.087930   -0.486192   -1.244223
N    0.765709    1.576331    1.324244
C    1.711709   -1.682582   -0.508780
H    2.588092   -2.120059   -0.027106
H    1.265440   -2.464133   -1.147186
C    1.026194   -0.058694   -2.140153
H    0.603900   -0.881925   -2.741388
H    1.400903    0.692548   -2.837045
C    1.340575    0.219759    1.571511
H    1.376366    0.093823    2.653807
H    2.360294    0.219227    1.177772
C    0.610375    1.917073   -0.119647
H    1.607848    2.043394   -0.554663
H    0.081049    2.869302   -0.147233
C    0.810056   -2.525029    2.219738
C    0.444496   -3.915113    1.703630
H   -0.609886   -3.987191    1.414380
H    0.621298   -4.643344    2.506825
H    1.059635   -4.212331    0.844814
C    2.274958   -2.529233    2.659706
H    2.600121   -1.574160    3.088198
H    2.961764   -2.795643    1.847346
H    2.394395   -3.288875    3.444428
C   -0.078904   -2.169231    3.410434
H    0.156492   -1.185220    3.837033
H    0.079312   -2.912695    4.203537
H   -1.144201   -2.181422    3.154218
C    3.464507   -0.513758   -1.839416
C    4.490500   -0.722557   -0.725186
H    4.378684    0.036056    0.062072
H    5.498418   -0.625426   -1.144533
H    4.438681   -1.714231   -0.262048
C    3.598984   -1.615144   -2.888032
H    3.453704   -2.610284   -2.449000
H    4.599611   -1.593040   -3.337260
H    2.868392   -1.484483   -3.696893
C    3.772800    0.841509   -2.476233
H    3.230680    1.014923   -3.412623
H    4.840097    0.884613   -2.720651
H    3.552550    1.665946   -1.783682
C   -1.127896    1.989412   -2.384101
C   -0.093329    2.996646   -2.890404
H    0.303829    3.641130   -2.097500
H   -0.586556    3.653625   -3.619764
H    0.751401    2.522567   -3.404909
C   -1.704012    1.228781   -3.576213
H   -0.928467    0.690432   -4.135905
H   -2.166007    1.951611   -4.262363
H   -2.476529    0.511504   -3.277617
C   -2.247494    2.736446   -1.660790
H   -3.045649    2.065155   -1.324968
H   -2.693239    3.459535   -2.357628
H   -1.888785    3.301918   -0.790133
C    1.579925    2.676753    2.121787
C    1.144017    4.060054    1.660404
H    1.506036    4.299418    0.654842
H    1.593807    4.784750    2.347263
H    0.058100    4.191004    1.701051
C    1.239114    2.501198    3.594010
H    0.163735    2.613809    3.773749
H    1.757093    3.286610    4.154670
H    1.572300    1.542502    4.004748
C    3.068897    2.504775    1.875620
H    3.484178    1.616514    2.362597
H    3.572504    3.377091    2.306492
H    3.315359    2.481152    0.806794
C   -3.216707   -0.459240   -0.759547
C   -2.507780   -2.079652    0.955396
H   -1.660659    0.129529    1.261915
H   -2.484266    0.606143    1.191154
H   -0.191055    1.632524    1.727985
O   -3.479822    1.435101    1.472815
C   -2.998056    2.536294    1.911138
H   -3.747295    3.326185    2.114994
O   -1.795591    2.772112    2.117491
O   -3.134064   -2.857979    1.564147
O   -4.271166   -0.269805   -1.228411
N   -1.384330   -2.243264   -1.483598
O   -1.027298   -3.411872   -1.223386
O   -1.618347   -1.986566   -2.683882
84
TS6,3-Mn Gsolv= -2290.410891 Hsolv= -2290.294541 E= -2291.04936923
Mn    1.678303   -0.785212   -0.042387
P   -0.436223   -1.230840   -0.930717
P    0.321609    0.646264    1.225435
N   -2.100410   -0.653652    1.171226
N   -0.829154    1.628668   -1.212918
C   -1.705828   -1.773601    0.332073
H   -2.566822   -2.145386   -0.225312
H   -1.280298   -2.616525    0.899745
C   -1.042662   -0.290829    2.100631
H   -0.587711   -1.165381    2.598892
H   -1.436316    0.358269    2.885446
C   -1.331312    0.271264   -1.587796
H   -1.307032    0.228176   -2.677178
H   -2.368216    0.202532   -1.250475
C   -0.725166    1.857287    0.257871
H   -1.736567    1.880502    0.677184
H   -0.261034    2.836055    0.375467
C   -0.682796   -2.401440   -2.395678
C   -0.323929   -3.814464   -1.940545
H    0.700717   -3.880859   -1.557080
H   -0.403276   -4.492595   -2.801277
H   -1.007627   -4.182219   -1.164892
C   -2.121834   -2.398840   -2.914499
H   -2.425950   -1.432088   -3.332613
H   -2.852409   -2.689481   -2.149756
H   -2.194579   -3.134923   -3.726915
C    0.259750   -1.968667   -3.518062
H    0.063358   -0.946373   -3.868585
H    0.119382   -2.640743   -4.375716
H    1.312088   -2.026387   -3.219624
C   -3.469783   -0.738024    1.774563
C   -4.489323   -1.089410    0.690934
H   -4.358868   -0.456228   -0.198329
H   -5.497884   -0.916015    1.082763
H   -4.447987   -2.140406    0.383027
C   -3.527597   -1.782193    2.887606
H   -3.219976   -2.769413    2.518540
H   -4.550372   -1.874473    3.273631
H   -2.878823   -1.512616    3.730565
C   -3.864317    0.634706    2.319561
H   -3.222712    0.986244    3.135465
H   -4.882843    0.580771    2.721526
H   -3.856829    1.391520    1.523099
C    1.008282    1.836082    2.528646
C   -0.079685    2.722082    3.138526
H   -0.557860    3.383436    2.406250
H    0.389119    3.367153    3.894387
H   -0.862575    2.147438    3.648318
C    1.654264    1.011366    3.638967
H    0.930679    0.355599    4.140139
H    2.061268    1.696585    4.395211
H    2.480634    0.395592    3.268275
C    2.065873    2.719169    1.867383
H    2.885001    2.133071    1.435170
H    2.498627    3.380663    2.630561
H    1.652098    3.361640    1.078795
C   -1.667899    2.750087   -1.947934
C   -1.300272    4.112815   -1.377324
H   -1.701158    4.266143   -0.369732
H   -1.757648    4.867832   -2.025349
H   -0.219674    4.286209   -1.372681
C   -1.288290    2.694606   -3.419997
H   -0.210392    2.836188   -3.563089
H   -1.804919    3.512557   -3.933259
H   -1.596460    1.765294   -3.909850
C   -3.154291    2.501652   -1.754573
H   -3.520461    1.637462   -2.317956
H   -3.682744    3.384292   -2.131426
H   -3.424504    2.385409   -0.697395
C    3.198615   -0.320595    0.701834
C    2.586673   -1.937644   -1.006267
H    1.598406    0.318544   -1.278846
H    2.448151    0.797662   -1.278479
H    0.135139    1.747141   -1.579406
O    3.419724    1.600922   -1.566965
C    2.943644    2.772327   -1.780374
H    3.705177    3.563064   -1.926319
O    1.739045    3.064745   -1.833888
C    1.477458   -2.277558    1.285569
O    0.981240   -3.401618    1.118592
O    2.047013   -2.090823    2.536723
H    1.915730   -2.919112    3.035435
O    3.254761   -2.722740   -1.572343
O    4.250478   -0.085368    1.172598
83
TS7,1-Mn-NO2 Gsolv= -2306.378966 Hsolv= -2306.264495 E= -2307.01029549
Mn   -1.864429    0.271948   -0.236328
P   -0.193241   -1.374340   -0.566521
P    0.135943    1.537945    0.042389
N    1.860733    0.147726   -1.571039
N    1.174474   -0.466410    1.826910
C    0.944345   -0.903926   -1.973351
H    1.498780   -1.805232   -2.238038
H    0.321315   -0.635416   -2.844076
C    1.189790    1.435855   -1.500370
H    0.552193    1.643037   -2.376343
H    1.923921    2.242575   -1.438183
C    1.026334   -1.554532    0.828598
H    0.683257   -2.428091    1.387517
H    1.998589   -1.789352    0.378156
C    1.365778    0.899786    1.284838
H    2.361337    0.999872    0.838217
H    1.297952    1.573616    2.140204
C   -0.595119   -3.198956   -0.864178
C   -1.309254   -3.321455   -2.208817
H   -2.241784   -2.746657   -2.238838
H   -1.562267   -4.377479   -2.374595
H   -0.676471   -2.998086   -3.045006
C    0.664611   -4.067826   -0.886115
H    1.177296   -4.101334    0.082328
H    1.388812   -3.756871   -1.649319
H    0.364631   -5.096865   -1.126674
C   -1.517907   -3.687233    0.251081
H   -1.045492   -3.636174    1.241738
H   -1.765122   -4.741558    0.066119
H   -2.460337   -3.129925    0.287673
C    3.185149    0.166306   -2.275546
C    3.785293   -1.239565   -2.288364
H    3.741292   -1.702933   -1.292551
H    4.838978   -1.171422   -2.581200
H    3.301111   -1.908517   -3.009085
C    3.048020    0.672764   -3.709666
H    2.320813    0.071966   -4.271701
H    4.010639    0.604904   -4.231396
H    2.727090    1.721323   -3.741776
C    4.151674    1.050693   -1.489071
H    3.833584    2.097110   -1.421011
H    5.127531    1.049285   -1.988533
H    4.290707    0.663319   -0.470382
C    0.103630    3.361205    0.536940
C    1.511143    3.934215    0.711628
H    2.072790    3.459537    1.524454
H    1.416695    4.998854    0.965964
H    2.110237    3.874591   -0.205120
C   -0.618513    4.153149   -0.550467
H   -0.099757    4.091755   -1.515763
H   -0.645529    5.210480   -0.254093
H   -1.652252    3.819782   -0.693294
C   -0.658399    3.477690    1.857139
H   -1.685754    3.102923    1.781790
H   -0.712172    4.537912    2.139831
H   -0.163433    2.945662    2.680462
C    2.281758   -0.815353    2.863367
C    2.240712    0.215531    3.987641
H    2.585228    1.205163    3.669181
H    2.923023   -0.119618    4.776008
H    1.240656    0.308588    4.425306
C    1.977908   -2.191955    3.446582
H    0.940742   -2.268643    3.795561
H    2.633465   -2.347467    4.309701
H    2.177413   -3.005478    2.740691
C    3.664780   -0.816125    2.227313
H    3.753902   -1.519791    1.391734
H    4.381217   -1.132302    2.994285
H    3.973920    0.178986    1.888766
C   -3.000113    1.596704    0.124329
C   -3.264641   -0.807250   -0.436896
H    0.189890   -0.409795    2.478772
H   -1.787607   -0.261968    1.459529
C   -2.026014   -0.278033    2.595507
O   -2.797790   -1.446090    2.793540
O   -0.875587   -0.243467    3.267251
H   -2.712604    0.561964    2.791101
H   -2.204107   -2.204767    2.678003
O   -3.808666    2.408960    0.341458
O   -4.231044   -1.444683   -0.579058
N   -1.958270    0.708928   -2.155470
O   -2.100844   -0.180391   -3.018895
O   -1.900882    1.887913   -2.558229
84
TS7,1-Mn Gsolv= -2290.407038 Hsolv= -2290.293110 E= -2291.05127577
Mn   -1.861942    0.243339   -0.150046
P   -0.153065   -1.252262   -0.814197
P    0.092602    1.480364    0.320192
N    1.874692    0.481210   -1.515325
N    1.199345   -0.779294    1.714072
C    1.019651   -0.546456   -2.084671
H    1.625335   -1.384602   -2.432127
H    0.414655   -0.191221   -2.935032
C    1.124231    1.692892   -1.227846
H    0.456079    1.995415   -2.053359
H    1.807745    2.525605   -1.047344
C    1.036175   -1.693772    0.552706
H    0.654383   -2.631406    0.966040
H    2.010351   -1.894499    0.090824
C    1.368312    0.661352    1.404895
H    2.347084    0.838824    0.946475
H    1.329937    1.181009    2.363539
C   -0.527506   -2.990619   -1.460084
C   -1.218373   -2.855561   -2.815314
H   -2.135896   -2.258351   -2.755637
H   -1.494357   -3.857768   -3.170871
H   -0.562982   -2.405340   -3.571304
C    0.735282   -3.838530   -1.622942
H    1.225253   -4.059041   -0.667088
H    1.474931   -3.387097   -2.295577
H    0.444152   -4.801621   -2.064276
C   -1.466967   -3.686680   -0.477210
H   -1.020136   -3.811442    0.518603
H   -1.690077   -4.692840   -0.857890
H   -2.419067   -3.157086   -0.364560
C    3.175283    0.709699   -2.227499
C    3.866395   -0.627870   -2.491407
H    3.894292   -1.253447   -1.588287
H    4.900955   -0.436118   -2.797514
H    3.399022   -1.200261   -3.300679
C    2.967372    1.437317   -3.554311
H    2.274592    0.884309   -4.202333
H    3.919964    1.531798   -4.090059
H    2.568772    2.448698   -3.406705
C    4.102794    1.517819   -1.320233
H    3.728103    2.522243   -1.092516
H    5.070160    1.649107   -1.819078
H    4.279724    0.990937   -0.372554
C    0.032404    3.182419    1.136348
C    1.427104    3.765944    1.365564
H    2.051475    3.149443    2.022797
H    1.313552    4.743367    1.854480
H    1.971951    3.935623    0.429019
C   -0.755119    4.127090    0.232299
H   -0.277958    4.252593   -0.748307
H   -0.798404    5.116186    0.708489
H   -1.784315    3.787939    0.073807
C   -0.685012    3.033736    2.478131
H   -1.683526    2.593055    2.372369
H   -0.807337    4.030010    2.924919
H   -0.119774    2.422949    3.194152
C    2.329692   -1.282563    2.657865
C    2.274969   -0.484086    3.957288
H    2.578017    0.560222    3.829210
H    2.984137   -0.935902    4.659080
H    1.281435   -0.514715    4.417510
C    2.073207   -2.753172    2.972872
H    1.041513   -2.926637    3.303108
H    2.739195   -3.046807    3.790931
H    2.293551   -3.411437    2.125439
C    3.701530   -1.119667    2.019345
H    3.789312   -1.630933    1.053759
H    4.438115   -1.572435    2.693129
H    3.984110   -0.069062    1.891015
C   -3.008818    1.414349    0.491451
C   -3.240154   -0.752745   -0.612397
H    0.240757   -0.848601    2.379142
C   -2.034683    1.015609   -1.947926
H   -1.758894   -0.723832    1.405390
C   -1.975708   -0.893719    2.523718
O   -2.647913   -2.145590    2.572495
O   -0.830343   -0.847996    3.212512
H   -2.734317   -0.156127    2.834251
H   -2.002412   -2.827311    2.328364
O   -3.837099    2.136222    0.903278
O   -4.207142   -1.331719   -0.937705
O   -1.897399    0.443041   -3.035643
O   -2.422316    2.340113   -2.027635
H   -2.500597    2.558894   -2.975025
83
TS7'',9-Mn-NO2 Gsolv= -2306.382269 Hsolv= -2306.264128 E= -2307.01155454
Mn   -1.381427    0.518700   -0.984455
P    0.025160   -1.393142   -0.620933
P    0.509152    1.512937    0.113011
N    2.516292   -0.239275   -0.545559
N    0.046967   -0.492924    2.045937
C    1.725638   -1.129689   -1.370846
H    2.198117   -2.110426   -1.434769
H    1.593651   -0.767141   -2.405366
C    2.138092    1.149538   -0.731472
H    2.043469    1.434709   -1.793129
H    2.887299    1.807138   -0.284509
C    0.481336   -1.621008    1.174737
H   -0.021891   -2.520443    1.526985
H    1.564751   -1.752378    1.272294
C    0.838419    0.743115    1.784712
H    1.904489    0.514483    1.883515
H    0.560710    1.476008    2.541385
C   -0.443086   -3.163277   -1.085547
C   -0.595221   -3.246271   -2.602255
H   -1.382968   -2.583402   -2.977380
H   -0.868228   -4.275759   -2.872015
H    0.338929   -3.004721   -3.125173
C    0.617490   -4.169292   -0.636520
H    0.771347   -4.180217    0.448970
H    1.587933   -4.007883   -1.121177
H    0.279154   -5.174694   -0.922906
C   -1.777076   -3.496009   -0.420538
H   -1.729138   -3.454767    0.676513
H   -2.064756   -4.520314   -0.694891
H   -2.578773   -2.827056   -0.754945
C    3.989931   -0.492886   -0.475647
C    4.262737   -1.989502   -0.334086
H    3.636177   -2.440463    0.447661
H    5.310753   -2.129726   -0.046157
H    4.114045   -2.544672   -1.267554
C    4.702753    0.031577   -1.720451
H    4.269308   -0.407290   -2.629442
H    5.766758   -0.234314   -1.694098
H    4.637006    1.123621   -1.799677
C    4.540372    0.173833    0.784778
H    4.369013    1.256262    0.820665
H    5.624927    0.020185    0.833921
H    4.093798   -0.275603    1.683105
C    0.568807    3.347111    0.553670
C    1.821729    3.699541    1.355643
H    1.905679    3.138105    2.293863
H    1.774673    4.764965    1.620135
H    2.743730    3.551218    0.781233
C    0.560651    4.160583   -0.739035
H    1.435397    3.946951   -1.366297
H    0.588772    5.228392   -0.481996
H   -0.341350    3.984928   -1.336108
C   -0.676913    3.678659    1.375095
H   -1.602685    3.452641    0.831878
H   -0.678051    4.754663    1.596568
H   -0.705353    3.148498    2.336470
C   -0.068660   -0.866329    3.545732
C   -0.684297    0.321498    4.276911
H    0.000059    1.169138    4.383065
H   -0.946099   -0.001950    5.289459
H   -1.606432    0.660139    3.785322
C   -1.030290   -2.045156    3.653562
H   -1.952991   -1.863242    3.084397
H   -1.306097   -2.167527    4.705845
H   -0.589139   -2.993084    3.329271
C    1.296771   -1.212041    4.105487
H    1.746551   -2.072671    3.597096
H    1.177044   -1.476632    5.162181
H    1.990559   -0.364917    4.052554
C   -2.303819    2.011850   -1.236513
C   -2.700356   -0.373986   -1.760804
H   -0.947500   -0.249644    1.744666
H   -4.410632    0.161074    0.446449
C   -3.969652   -0.512804    1.204714
O   -2.197159    0.291785    0.936132
O   -4.279393   -0.406445    2.407336
H   -3.593663   -1.470172    0.796769
H   -2.366826    1.180121    1.280291
O   -3.580602   -0.895848   -2.328580
O   -2.951756    2.956755   -1.471318
N   -0.543774    0.792445   -2.760747
O   -0.558948   -0.087982   -3.651318
O   -0.008275    1.881413   -3.067266
84
TS7'',9-Mn Gsolv= -2290.404879 Hsolv= -2290.288378 E= -2291.04769670
Mn   -1.375335    0.670459   -0.861519
P    0.020024   -1.271767   -0.830600
P    0.511295    1.446602    0.364814
N    2.527861   -0.175112   -0.558347
N    0.048525   -0.841557    1.949455
C    1.739875   -0.945519   -1.500963
H    2.199972   -1.919521   -1.668896
H    1.633567   -0.456040   -2.483418
C    2.130204    1.221607   -0.547714
H    2.008497    1.640284   -1.562669
H    2.883805    1.826309   -0.037870
C    0.451504   -1.819797    0.902410
H   -0.089636   -2.745573    1.094290
H    1.527895   -2.011395    0.981057
C    0.860670    0.406071    1.882618
H    1.923679    0.146028    1.916189
H    0.614587    1.004080    2.759395
C   -0.469259   -2.933232   -1.587333
C   -0.574590   -2.767667   -3.101336
H   -1.323879   -2.019229   -3.382369
H   -0.879242   -3.727574   -3.540730
H    0.384445   -2.484691   -3.553358
C    0.546226   -4.033586   -1.276317
H    0.648762   -4.235512   -0.203560
H    1.542737   -3.822359   -1.683172
H    0.198930   -4.964193   -1.746197
C   -1.832072   -3.325704   -1.020761
H   -1.814172   -3.459299    0.070000
H   -2.138520   -4.284439   -1.461554
H   -2.604530   -2.586561   -1.264103
C    4.005083   -0.416608   -0.556979
C    4.292094   -1.917055   -0.597106
H    3.692384   -2.459439    0.146958
H    5.349350   -2.079983   -0.358921
H    4.119109   -2.363665   -1.582993
C    4.679822    0.256988   -1.750181
H    4.231567   -0.084032   -2.693165
H    5.748312    0.009737   -1.778089
H    4.594161    1.349708   -1.703378
C    4.587949    0.104276    0.756663
H    4.428955    1.177375    0.913552
H    5.671740   -0.061624    0.764232
H    4.156771   -0.437272    1.610577
C    0.597448    3.175794    1.120728
C    1.867591    3.381872    1.945540
H    1.979503    2.657565    2.761360
H    1.822717    4.379511    2.404140
H    2.775265    3.353010    1.330820
C    0.566309    4.206072   -0.004586
H    1.410031    4.088912   -0.696583
H    0.636341    5.210281    0.435800
H   -0.364609    4.159116   -0.580546
C   -0.630642    3.364409    2.010752
H   -1.566978    3.209907    1.460409
H   -0.636525    4.395438    2.390547
H   -0.631706    2.697445    2.882989
C   -0.062516   -1.450642    3.366939
C   -0.658170   -0.391022    4.288349
H    0.035048    0.425243    4.515194
H   -0.907264   -0.869643    5.241005
H   -1.584770    0.027347    3.872276
C   -1.037966   -2.621953    3.294412
H   -1.964202   -2.340225    2.773788
H   -1.304344   -2.910532    4.316310
H   -0.613775   -3.509693    2.814486
C    1.303143   -1.896961    3.851037
H    1.739715   -2.663617    3.200252
H    1.190945   -2.334359    4.849513
H    2.004690   -1.058642    3.932974
C   -2.283388    2.170074   -0.860730
C   -2.662144   -0.029893   -1.830092
H   -0.950593   -0.534679    1.695441
H   -4.417911    0.160876    0.427805
C   -4.078594   -0.690222    1.047045
O   -2.197198    0.086473    1.029799
O   -4.453612   -0.815557    2.223673
H   -3.692518   -1.553655    0.474518
H   -2.367811    0.907244    1.511435
C   -0.564520    1.209001   -2.593775
O   -0.368477    0.530189   -3.614771
O   -0.231973    2.549871   -2.738741
H    0.107618    2.660243   -3.646378
O   -3.516517   -0.408790   -2.546029
O   -2.941419    3.143646   -0.924439
83
TS8,7''-Mn-NO2 Gsolv= -2306.381851 Hsolv= -2306.266931 E= -2307.01340608
Mn   -1.980459    0.012226    0.093148
P   -0.109323   -1.420941   -0.385237
P   -0.145522    1.528526    0.025083
N    1.567714    0.294211   -1.749235
N    1.502816   -0.228986    1.703817
C    0.705397   -0.854941   -1.975433
H    1.297811   -1.699121   -2.332811
H   -0.077126   -0.668904   -2.730666
C    0.784053    1.508973   -1.591812
H    0.050054    1.660640   -2.401850
H    1.443871    2.378482   -1.573867
C    1.372593   -1.348662    0.738643
H    1.322472   -2.253326    1.349696
H    2.259251   -1.405180    0.098358
C    1.235638    1.154620    1.222577
H    2.143878    1.565135    0.768751
H    1.009607    1.738863    2.119681
C   -0.241622   -3.303950   -0.585362
C   -1.148258   -3.604930   -1.776326
H   -2.151738   -3.184265   -1.651157
H   -1.249116   -4.694826   -1.870739
H   -0.732753   -3.228632   -2.719620
C    1.121645   -3.957637   -0.823603
H    1.797758   -3.869780    0.034893
H    1.636773   -3.568692   -1.710338
H    0.956748   -5.030601   -0.992696
C   -0.861692   -3.891542    0.680389
H   -0.254877   -3.703634    1.576309
H   -0.936753   -4.981066    0.559766
H   -1.872638   -3.509413    0.861064
C    2.714848    0.408661   -2.712298
C    3.578507   -0.848704   -2.614612
H    3.865968   -1.049621   -1.573350
H    4.495547   -0.700144   -3.195930
H    3.093124   -1.743368   -3.020614
C    2.230658    0.593064   -4.149136
H    1.638706   -0.265914   -4.489576
H    3.087421    0.693355   -4.826829
H    1.618454    1.498195   -4.251853
C    3.599256    1.592659   -2.319441
H    3.139367    2.564349   -2.532018
H    4.526044    1.552308   -2.902763
H    3.871175    1.559940   -1.255192
C   -0.368403    3.374579    0.387706
C    0.966135    4.112589    0.511546
H    1.546916    3.795422    1.385674
H    0.753774    5.183034    0.638488
H    1.598584    4.012001   -0.379209
C   -1.173875    3.988801   -0.756491
H   -0.643186    3.935802   -1.715151
H   -1.342958    5.050893   -0.532031
H   -2.155023    3.515487   -0.878675
C   -1.146991    3.530725    1.692732
H   -2.139566    3.068135    1.640903
H   -1.293525    4.601504    1.889844
H   -0.614488    3.112066    2.556759
C    2.872146   -0.291194    2.447688
C    2.840540    0.725280    3.583863
H    2.864223    1.760088    3.225919
H    3.735743    0.576150    4.196763
H    1.964687    0.589084    4.228453
C    3.047823   -1.689052    3.033249
H    2.180863   -1.999440    3.626611
H    3.918913   -1.668510    3.696645
H    3.246876   -2.445965    2.266724
C    4.038564    0.012614    1.518131
H    4.104209   -0.682651    0.673233
H    4.959668   -0.100272    2.101476
H    4.027796    1.038369    1.133170
C   -3.290128    1.204603    0.294214
C   -3.181238   -1.291402    0.234090
H    0.741194   -0.478911    2.528604
H   -2.099094   -1.006875    3.971301
C   -1.362228   -1.026212    3.146386
O   -1.757266    0.029602    2.221221
O   -0.098793   -0.857588    3.583260
H   -1.532922   -1.941474    2.547413
H   -1.608855    0.885183    2.650733
O   -4.011862   -2.104767    0.343422
O   -4.205997    1.924790    0.357417
N   -2.325352    0.157783   -1.840430
O   -2.287181    1.267450   -2.417571
O   -2.648296   -0.825491   -2.542242
84
TS8,7''-Mn Gsolv= -2290.407919 Hsolv= -2290.292647 E= -2291.05101433
Mn   -1.965906   -0.015708    0.187619
P   -0.122604   -1.392388   -0.450292
P   -0.151955    1.508790    0.112256
N    1.501584    0.392560   -1.789120
N    1.584942   -0.318264    1.624476
C    0.635261   -0.748209   -2.040252
H    1.214812   -1.570175   -2.463500
H   -0.180669   -0.524747   -2.748590
C    0.717796    1.591344   -1.536891
H   -0.050340    1.774526   -2.307140
H    1.372040    2.465161   -1.504984
C    1.412345   -1.387905    0.609630
H    1.383868   -2.321533    1.176931
H    2.272830   -1.413432   -0.067201
C    1.287593    1.084760    1.225584
H    2.170977    1.523800    0.750302
H    1.099379    1.621323    2.160294
C   -0.259758   -3.263606   -0.741691
C   -1.227448   -3.505313   -1.896916
H   -2.224143   -3.099029   -1.693688
H   -1.330969   -4.588691   -2.048225
H   -0.865607   -3.073081   -2.838477
C    1.086910   -3.905124   -1.083650
H    1.810429   -3.853294   -0.261516
H    1.552489   -3.477636   -1.980236
H    0.912793   -4.970373   -1.289139
C   -0.814111   -3.913267    0.524235
H   -0.158140   -3.773027    1.393925
H   -0.904468   -4.995178    0.354495
H   -1.810357   -3.534418    0.779227
C    2.615471    0.571075   -2.778705
C    3.442871   -0.712824   -2.853041
H    3.745816   -1.053269   -1.853038
H    4.352727   -0.517146   -3.431636
H    2.923583   -1.534918   -3.358380
C    2.088002    0.919230   -4.169045
H    1.433491    0.129241   -4.559354
H    2.921706    1.035825   -4.872530
H    1.525943    1.861692   -4.163182
C    3.550128    1.677937   -2.290370
H    3.108415    2.678734   -2.353383
H    4.447933    1.693237   -2.918745
H    3.865758    1.499012   -1.253660
C   -0.361348    3.330127    0.596111
C    0.971596    4.070361    0.718001
H    1.584842    3.708761    1.551645
H    0.757333    5.130133    0.913749
H    1.572793    4.027032   -0.198854
C   -1.210454    4.007082   -0.477656
H   -0.715513    4.013572   -1.456810
H   -1.377151    5.052971   -0.185547
H   -2.191793    3.532899   -0.587799
C   -1.094912    3.399741    1.933981
H   -2.082499    2.925485    1.887577
H   -1.246866    4.454720    2.200331
H   -0.526332    2.937462    2.751977
C    2.983742   -0.406745    2.305539
C    2.994279    0.550866    3.492399
H    2.992661    1.602374    3.185876
H    3.917049    0.382397    4.057763
H    2.148710    0.373590    4.166775
C    3.195878   -1.831157    2.810076
H    2.363008   -2.178091    3.430922
H    4.100892   -1.837849    3.426772
H    3.357804   -2.545784    1.995751
C    4.108997   -0.044823    1.346658
H    4.143841   -0.693380    0.463513
H    5.054218   -0.181439    1.884683
H    4.076384    1.000247    1.019700
C   -3.268988    1.142079    0.429094
C   -3.154010   -1.309685    0.306534
H    0.862635   -0.617445    2.467862
H   -1.880152   -1.204080    4.069412
C   -1.207950   -1.190285    3.189931
O   -1.644270   -0.086883    2.349966
O    0.088258   -1.068039    3.543192
H   -1.440225   -2.074683    2.564901
H   -1.438853    0.740536    2.809727
C   -2.451622    0.160143   -1.721838
O   -2.861709   -0.707719   -2.508628
O   -2.442279    1.442799   -2.246296
H   -2.751623    1.375717   -3.168634
O   -3.997238   -2.122585    0.386822
O   -4.199349    1.855428    0.505741
84
TS9,10-Mn Gsolv= -2290.409969 Hsolv= -2290.291887 E= -2291.04786712
Mn   -1.315088    0.731465   -0.854291
P   -0.002582   -1.269138   -0.828803
P    0.597469    1.418075    0.376916
N    2.548828   -0.294307   -0.533341
N   -0.003797   -0.836376    1.945421
C    1.741085   -1.047807   -1.473539
H    2.152213   -2.049413   -1.603900
H    1.678453   -0.580240   -2.469800
C    2.201310    1.115966   -0.541821
H    2.089202    1.522978   -1.563515
H    2.980983    1.701164   -0.048569
C    0.367345   -1.836363    0.912587
H   -0.229331   -2.730808    1.090226
H    1.430186   -2.092924    1.004612
C    0.877995    0.357871    1.892946
H    1.928620    0.049784    1.938707
H    0.654437    0.973930    2.763415
C   -0.581291   -2.893056   -1.601410
C   -0.637931   -2.720937   -3.117514
H   -1.304028   -1.904046   -3.418436
H   -1.021089   -3.648531   -3.564965
H    0.353892   -2.532258   -3.547646
C    0.351613   -4.057531   -1.265984
H    0.376978   -4.289936   -0.194885
H    1.381188   -3.893143   -1.607058
H   -0.018794   -4.955352   -1.779946
C   -1.979991   -3.195171   -1.066988
H   -2.003539   -3.284223    0.028325
H   -2.321860   -4.154081   -1.480574
H   -2.704401   -2.427956   -1.364166
C    4.016119   -0.587745   -0.520507
C    4.248957   -2.097724   -0.547987
H    3.619909   -2.612544    0.191408
H    5.296476   -2.297636   -0.295413
H    4.071830   -2.543283   -1.533654
C    4.724398    0.050740   -1.713733
H    4.266642   -0.275098   -2.657437
H    5.781037   -0.243579   -1.735151
H    4.687196    1.146367   -1.672786
C    4.608378   -0.078443    0.793417
H    4.480618    0.999585    0.944838
H    5.686806   -0.276394    0.807204
H    4.156688   -0.603034    1.647260
C    0.776714    3.141228    1.129108
C    2.045834    3.271659    1.970516
H    2.087844    2.558166    2.802084
H    2.068432    4.279285    2.408557
H    2.959048    3.161392    1.373639
C    0.823270    4.165529   -0.001287
H    1.670649    3.997071   -0.678363
H    0.942368    5.167473    0.433889
H   -0.098375    4.167601   -0.593651
C   -0.446979    3.407389    2.005079
H   -1.382793    3.335366    1.438317
H   -0.380809    4.429036    2.404168
H   -0.512291    2.726235    2.864158
C   -0.169606   -1.431168    3.354513
C   -0.715367   -0.342016    4.273893
H    0.019762    0.433997    4.510308
H   -1.000458   -0.807363    5.223154
H   -1.611689    0.130850    3.850925
C   -1.208288   -2.547770    3.279777
H   -2.118202   -2.214573    2.761481
H   -1.488102   -2.827026    4.300878
H   -0.834542   -3.455447    2.794902
C    1.159615   -1.955891    3.867290
H    1.558946   -2.754816    3.231448
H    1.009174   -2.373794    4.869245
H    1.910056   -1.160564    3.949130
C   -2.189257    2.247538   -0.794643
C   -2.610036    0.118091   -1.869713
H   -1.029045   -0.452568    1.635535
H   -4.497465    0.326182    0.315161
C   -4.380879   -0.605441    0.899715
O   -2.145721    0.088387    1.019959
O   -4.826422   -0.713860    2.035246
H   -3.969033   -1.472206    0.350717
H   -2.357869    0.893616    1.508945
C   -0.476169    1.275644   -2.566870
O   -0.159496    0.574364   -3.540950
O   -0.277155    2.637260   -2.765052
H    0.090396    2.741691   -3.662439
O   -3.460795   -0.187423   -2.625406
O   -2.836492    3.230975   -0.811337
