89
10 Gsolv= -3362.1312086 Esolv= -3362.76836
Fe    1.178215    0.233550   -0.202215
N     1.730266    1.900841   -1.017828
N     2.279360   -0.850246   -1.427100
C     2.921616    3.475867   -2.504827
H     1.994781    3.905498   -2.909096
H     3.670889    3.452222   -3.302747
H     3.274102    4.154115   -1.716788
C     2.670133    2.080053   -1.963536
C     3.400776    1.007371   -2.516036
H     4.150962    1.268709   -3.258150
C     3.172309   -0.369947   -2.317878
C     3.933217   -1.341495   -3.205620
H     4.451574   -2.108300   -2.616354
H     4.672001   -0.810347   -3.814673
H     3.244366   -1.867708   -3.880966
C     0.930578    3.016569   -0.582610
C     1.388094    3.904931    0.419689
C     0.520149    4.923357    0.857218
H     0.865475    5.607175    1.633412
C    -0.759925    5.071941    0.315334
H    -1.417910    5.863003    0.672674
C    -1.189466    4.203303   -0.696869
H    -2.182711    4.315890   -1.130674
C    -0.356595    3.173874   -1.162313
C     1.985520   -2.256873   -1.453473
C     2.716467   -3.150229   -0.637905
C     2.355109   -4.510002   -0.640741
H     2.911004   -5.203996   -0.009752
C     1.291867   -4.973964   -1.425651
H     1.016660   -6.027699   -1.406454
C     0.586569   -4.076683   -2.239463
H    -0.235505   -4.432623   -2.860964
C     0.927897   -2.714586   -2.276369
Si   -0.714070   -2.349388    2.375675
C     1.799578    0.667058    1.605019
C     0.929523    1.114324    2.624052
H    -0.141795    1.172531    2.428643
C     1.413622    1.483348    3.890920
H     0.717772    1.828690    4.656925
C     2.786244    1.401604    4.175144
H     3.162691    1.678136    5.159621
C     3.669137    0.963583    3.174588
H     4.739644    0.907685    3.377495
C     3.180263    0.610965    1.906023
H     3.886154    0.301931    1.133701
N    -0.177647   -0.644566    0.247788
N    -1.096941   -1.246475    0.964291
C     3.840518   -2.639202    0.231843
H     4.239226   -3.438001    0.868453
H     3.483618   -1.824474    0.873186
H     4.668738   -2.233577   -0.366901
C     0.205549   -1.743982   -3.180139
H    -0.684429   -2.201846   -3.625949
H     0.858955   -1.400472   -3.996166
H    -0.097055   -0.849941   -2.620584
C    -0.818000    2.238432   -2.254908
H    -1.840088    2.475831   -2.570705
H    -0.795123    1.198679   -1.900208
H    -0.158189    2.287539   -3.132848
C     2.774153    3.808356    1.018028
H     3.304186    4.765582    0.910454
H     3.367330    3.023325    0.542957
H     2.719587    3.580415    2.090848
C    -1.591130   -3.991625    2.057842
H    -1.181185   -4.752544    2.739579
H    -1.409963   -4.336731    1.030090
H    -2.674158   -3.949234    2.223128
C    -1.329629   -1.533333    3.962972
H    -1.275932   -2.250856    4.795991
H    -2.368440   -1.186443    3.891119
H    -0.699849   -0.671853    4.220793
C     1.131053   -2.646137    2.453622
H     1.364724   -3.195329    3.378349
H     1.694128   -1.706671    2.455832
H     1.462216   -3.252765    1.603373
Si   -2.772681   -0.711104    0.398329
Br   -6.589992    0.560427   -0.967352
C    -2.910069   -1.093250   -1.434986
H    -2.267030   -0.452549   -2.047816
H    -3.954524   -0.912176   -1.730649
H    -2.657815   -2.142211   -1.643356
C    -2.846948    1.127546    0.775828
H    -3.736335    1.563048    0.298712
H    -1.953364    1.641851    0.399842
H    -2.915028    1.308092    1.858353
C    -4.114802   -1.656675    1.319148
H    -4.047922   -1.599678    2.412928
H    -4.160204   -2.712243    1.021333
H    -5.061137   -1.183908    1.009129
125
11 Gsolv= -4293.7675145 Esolv= -4294.689034 
Fe   -2.792033    0.644430    0.300078
N    -1.484407    1.958801    0.845416
N    -3.650557    0.604341    2.069560
C    -0.294075    3.598866    2.261511
H     0.673347    3.094611    2.131620
H    -0.344153    4.000050    3.278884
H    -0.316124    4.439092    1.555335
C    -1.435820    2.630697    2.009862
C    -2.381240    2.432206    3.037868
H    -2.260383    3.045364    3.927397
C    -3.377033    1.435930    3.097043
C    -4.122713    1.265184    4.410291
H    -5.209822    1.281905    4.263105
H    -3.853027    2.060045    5.113312
H    -3.876639    0.298539    4.871237
C    -0.435443    2.125855   -0.126204
C    -0.430624    3.219944   -1.025105
C     0.581257    3.273696   -2.002177
H     0.588107    4.110284   -2.702046
C     1.561726    2.279441   -2.091342
H     2.326991    2.335953   -2.865010
C     1.560625    1.213307   -1.181158
H     2.324920    0.438556   -1.224332
C     0.570653    1.126188   -0.188946
C    -4.522449   -0.512463    2.315201
C    -5.910750   -0.398581    2.077615
C    -6.717966   -1.535982    2.263568
H    -7.789143   -1.457386    2.076489
C    -6.165029   -2.757344    2.668716
H    -6.802831   -3.631084    2.795990
C    -4.788426   -2.848008    2.916509
H    -4.353160   -3.792132    3.245132
C    -3.951808   -1.730999    2.757345
Si   -4.806629   -1.957716   -2.173314
C    -3.560991    1.705624   -1.150646
C    -3.217865    1.515706   -2.507455
H    -2.540109    0.706777   -2.782981
C    -3.735649    2.346439   -3.516091
H    -3.449833    2.178382   -4.555442
C    -4.623950    3.384017   -3.191365
H    -5.033712    4.023394   -3.972721
C    -4.975489    3.591103   -1.847613
H    -5.655210    4.401239   -1.579856
C    -4.443558    2.766401   -0.842733
H    -4.707924    2.961862    0.197289
N    -2.935417   -0.855365   -0.436587
N    -3.197195   -1.802231   -1.312231
C    -6.500724    0.911936    1.613304
H    -7.570290    0.805705    1.396626
H    -5.992298    1.258610    0.705742
H    -6.381691    1.703161    2.367382
C    -2.474154   -1.802536    3.062144
H    -2.153470   -2.836381    3.232930
H    -2.225422   -1.215035    3.958770
H    -1.888026   -1.380201    2.235965
C     0.563135   -0.029641    0.783519
H     1.378614   -0.726698    0.559235
H    -0.390357   -0.572404    0.716686
H     0.654944    0.314495    1.823975
C    -1.461944    4.325793   -0.967572
H    -0.971614    5.304011   -0.859736
H    -2.159659    4.190300   -0.137471
H    -2.051525    4.353382   -1.893682
C    -5.420671   -3.721246   -1.889761
H    -6.481444   -3.779434   -2.177932
H    -5.352434   -3.990838   -0.826247
H    -4.879520   -4.474966   -2.474056
C    -4.545565   -1.605224   -4.009524
H    -5.441486   -1.897422   -4.578084
H    -3.691857   -2.150411   -4.432801
H    -4.378154   -0.532805   -4.173402
C    -6.023793   -0.753896   -1.421006
H    -6.949938   -0.762881   -2.015389
H    -5.628471    0.267490   -1.408620
H    -6.273160   -1.046941   -0.395063
Si   -1.687445   -2.818940   -1.564930
C    -1.163277   -3.505544    0.106893
H    -0.732166   -2.737872    0.757806
H    -0.398091   -4.281577   -0.044583
H    -2.014775   -3.965523    0.626894
C    -0.414993   -1.655118   -2.313030
H     0.609982   -2.020844   -2.154988
H    -0.490812   -0.666146   -1.843629
H    -0.576658   -1.530270   -3.393459
C    -2.055848   -4.266873   -2.718656
H    -2.544246   -3.979440   -3.658176
H    -2.662542   -5.040470   -2.230699
H    -1.091157   -4.727188   -2.983598
Na    5.679856   -0.373855    0.001255
O     7.248044   -1.672498    1.328873
O     5.284793   -0.045768    2.452212
O     4.251009    1.521386    0.471430
O     6.536593    1.742885   -0.971920
O     7.780938   -0.755819   -1.278143
C     7.091903   -1.551362    2.753242
H     7.681650   -0.698951    3.129082
H     7.434484   -2.468271    3.259183
C     5.616062   -1.320937    3.028531
H     5.011792   -2.118529    2.565933
H     5.431938   -1.318611    4.115348
C     3.872915    0.244289    2.446798
H     3.472080    0.271171    3.473217
H     3.337752   -0.524863    1.868131
C     3.717546    1.610238    1.800507
H     2.656226    1.901662    1.772471
H     4.277194    2.363355    2.378877
C     4.578510    2.788546   -0.111195
H     5.177373    3.383895    0.597829
H     3.667437    3.351452   -0.369372
C     5.385676    2.513604   -1.367763
H     4.788896    1.946770   -2.100871
H     5.691652    3.468007   -1.825490
C     7.443791    1.470631   -2.054252
H     7.944484    2.396043   -2.381871
H     6.900170    1.040599   -2.911754
C     8.472101    0.481069   -1.538383
H     9.255989    0.325870   -2.296777
H     8.940276    0.873169   -0.621508
C     8.592013   -1.760250   -0.632239
H     9.619785   -1.742592   -1.025654
H     8.129518   -2.719429   -0.890972
C     8.610947   -1.596883    0.883878
H     9.215174   -2.404797    1.329511
H     9.052844   -0.631227    1.182573
Br    3.657461   -2.226412   -0.771017
88
12 Gsolv= -3348.5632641 Esolv= -3349.202891 
Fe   -0.046207    0.595703   -0.228008
N    -1.603091    1.736918    0.400411
N     1.301305    1.932797    0.501276
C    -2.784401    3.871702    0.803733
H    -3.490864    3.723403   -0.023020
H    -2.562189    4.939912    0.891210
H    -3.292839    3.545469    1.721478
C    -1.513912    3.066883    0.588339
C    -0.287106    3.763386    0.657282
H    -0.365061    4.836483    0.811074
C     1.020679    3.229683    0.719680
C     2.136834    4.176227    1.129279
H     2.566156    3.853135    2.088034
H     1.762047    5.198075    1.243749
H     2.955245    4.180199    0.398925
C    -2.873716    1.101399    0.593875
C    -3.769516    0.914127   -0.485667
C    -4.979835    0.241724   -0.238766
H    -5.678409    0.097049   -1.063073
C    -5.290394   -0.249973    1.034797
H    -6.229048   -0.776150    1.203519
C    -4.390156   -0.060710    2.091933
H    -4.625735   -0.440464    3.086171
C    -3.180405    0.623291    1.891944
C     2.642964    1.472284    0.707610
C     2.956401    0.848710    1.939468
C     4.253421    0.342752    2.128320
H     4.499463   -0.142367    3.072917
C     5.223509    0.457051    1.124144
H     6.226566    0.064475    1.285569
C     4.896595    1.071845   -0.090647
H     5.644207    1.150810   -0.880064
C     3.606183    1.577854   -0.325834
N     0.152241   -1.030337    0.373295
N     0.237340   -2.350239    0.216822
C    -0.025710    0.345942   -2.202431
C    -0.044174    1.519810   -2.995783
H    -0.031092    2.498396   -2.510771
C    -0.083424    1.454972   -4.397501
H    -0.097345    2.371997   -4.987470
C    -0.106763    0.205999   -5.039321
H    -0.139215    0.150987   -6.127135
C    -0.088187   -0.971001   -4.273762
H    -0.105773   -1.942692   -4.769076
C    -0.046406   -0.894827   -2.872603
H    -0.032061   -1.817498   -2.289078
Si   -1.374408   -3.164944    0.473676
Si    1.947605   -2.978137    0.106417
C    -2.561625   -2.411723   -0.771805
H    -2.421910   -1.324704   -0.813774
H    -3.605074   -2.605098   -0.487966
H    -2.398964   -2.818128   -1.779308
C    -1.249999   -5.031041    0.228532
H    -0.923786   -5.311037   -0.780980
H    -2.255705   -5.454309    0.377734
H    -0.584748   -5.512039    0.957333
C    -1.864131   -2.798565    2.255122
H    -2.904418   -3.090865    2.455610
H    -1.765531   -1.727671    2.463834
H    -1.215421   -3.343653    2.956228
C     1.979396   -4.717384   -0.625110
H     1.580434   -5.485889    0.047482
H     3.030032   -4.974538   -0.831447
H     1.437882   -4.773660   -1.579070
C     2.634574   -2.986649    1.862340
H     2.503315   -2.004082    2.331822
H     3.708205   -3.224060    1.871965
H     2.116790   -3.731977    2.483396
C     2.886875   -1.809815   -1.022025
H     2.596748   -1.949073   -2.071859
H     3.968935   -1.982357   -0.937495
H     2.688371   -0.767543   -0.749768
C    -2.209789    0.864739    3.025186
H    -2.140217    1.935031    3.269947
H    -1.197674    0.543022    2.744089
H    -2.517604    0.328047    3.930263
C    -3.420804    1.380979   -1.880266
H    -2.717989    0.681605   -2.354018
H    -2.931216    2.362171   -1.876517
H    -4.318572    1.438638   -2.507539
C     3.237891    2.155708   -1.672938
H     4.128014    2.273430   -2.302158
H     2.741842    3.131252   -1.589981
H     2.534893    1.488887   -2.191276
C     1.893743    0.718801    3.005381
H     2.294895    0.241326    3.907240
H     1.055831    0.114847    2.627035
H     1.478966    1.697012    3.285446
88
13 Gsolv= -3348.5900291 Esolv= -3349.235514 
Fe    0.198764   -0.647832    0.132789
N     1.902451   -1.560038    0.636912
N    -0.837776   -2.331058    0.239088
C     3.331126   -3.274093    1.706793
H     4.014960   -3.445652    0.863950
H     3.224523   -4.213844    2.258480
H     3.808502   -2.532803    2.361239
C     1.981409   -2.777135    1.218242
C     0.871104   -3.637802    1.358148
H     1.065265   -4.586507    1.852929
C    -0.423971   -3.477681    0.820121
C    -1.366244   -4.667360    0.859611
H    -2.320979   -4.409401    1.336336
H    -0.916497   -5.503363    1.404678
H    -1.599308   -5.005114   -0.160132
C     3.117903   -0.889450    0.272984
C     3.735650   -1.227184   -0.958145
C     4.879281   -0.515386   -1.355030
H     5.355869   -0.765057   -2.303195
C     5.400431    0.511871   -0.557131
H     6.283630    1.060505   -0.881056
C     4.779523    0.833429    0.656154
H     5.182725    1.630544    1.280760
C     3.636181    0.141631    1.090494
C     3.138083   -2.303997   -1.835087
H     2.079556   -2.091726   -2.045735
C     2.958759    0.480877    2.395950
H     1.927425    0.804002    2.214189
C    -2.111202   -2.299993   -0.420918
C    -3.265331   -1.894919    0.290603
C    -4.483950   -1.802548   -0.403243
H    -5.375627   -1.484391    0.136533
C    -4.562265   -2.109429   -1.767715
H    -5.514286   -2.031752   -2.290711
C    -3.411074   -2.508320   -2.459465
H    -3.465656   -2.737208   -3.523711
C    -2.172263   -2.603958   -1.803799
C    -3.160436   -1.537586    1.753912
H    -2.515507   -0.658339    1.879881
C    -0.911240   -2.969919   -2.552228
H    -0.205430   -2.124824   -2.547194
N    -0.071467    1.237536   -0.161865
N    -1.219553    1.863551    0.484542
C     0.698125    2.047897   -0.996028
C     1.657976    1.414775   -1.831252
H     1.748052    0.328304   -1.789073
C     2.490617    2.154066   -2.670304
H     3.224082    1.630851   -3.283271
C     2.386537    3.556229   -2.730151
H     3.031548    4.133650   -3.390262
C     1.432247    4.192300   -1.922193
H     1.335059    5.278064   -1.948238
C     0.598623    3.461149   -1.066177
H    -0.118184    3.974796   -0.433381
Si   -0.870489    2.283264    2.172384
Si   -2.642268    2.181075   -0.546354
C    -0.584201    0.719710    3.217733
H    -1.532560    0.345196    3.627855
H     0.083876    0.929237    4.066150
H    -0.128470   -0.102024    2.642642
C     0.658799    3.395182    2.287521
H     1.476883    3.046173    1.645128
H     1.032412    3.425563    3.322261
H     0.420815    4.426015    1.989536
C    -2.345410    3.212564    2.907580
H    -2.627573    4.095407    2.317276
H    -2.067190    3.568881    3.911525
H    -3.232028    2.575919    3.021612
C    -2.461330    1.081355   -2.065300
H    -1.606937    1.393844   -2.681247
H    -3.365932    1.135314   -2.688055
H    -2.310522    0.032056   -1.782417
C    -2.801299    3.987322   -1.112473
H    -2.704311    4.691237   -0.272794
H    -3.795139    4.149103   -1.559190
H    -2.048461    4.255335   -1.865241
C    -4.245532    1.797996    0.390771
H    -4.174128    0.907715    1.025170
H    -5.050979    1.622177   -0.338582
H    -4.558262    2.642169    1.020032
H     3.165036   -3.290384   -1.350624
H     3.673957   -2.376253   -2.788580
H     3.485478    1.287872    2.918090
H     2.905630   -0.390950    3.063070
H    -0.389990   -3.818245   -2.088919
H    -1.131476   -3.222967   -3.595727
H    -4.145185   -1.308655    2.177480
H    -2.709278   -2.347076    2.343001
88
14 Gsolv= -3348.6040247 Esolv= -3349.247459
Fe   -0.126990   -0.288537    0.108288
N     1.165995   -1.666854    0.765719
N    -1.612562   -1.621785    0.066586
C     1.879631   -3.685969    2.001372
H     2.471999   -4.155890    1.204454
H     1.433250   -4.477390    2.611603
H     2.573380   -3.105057    2.620507
C     0.801758   -2.799792    1.402407
C    -0.527666   -3.255569    1.482688
H    -0.684029   -4.176810    2.036870
C    -1.636731   -2.777452    0.749393
C    -2.852875   -3.680416    0.657402
H    -3.784062   -3.145419    0.873905
H    -2.760151   -4.525073    1.346812
H    -2.938535   -4.074422   -0.365121
C     2.566123   -1.480750    0.471499
C     3.093543   -2.042377   -0.715347
C     4.437567   -1.792495   -1.034804
H     4.847799   -2.210738   -1.953963
C     5.245150   -1.010714   -0.198203
H     6.283417   -0.818557   -0.464769
C     4.710790   -0.473678    0.977479
H     5.332246    0.137239    1.632073
C     3.367916   -0.697683    1.329560
C    -2.720623   -1.290158   -0.789803
C    -3.871463   -0.664733   -0.252819
C    -4.924638   -0.341615   -1.125569
H    -5.815020    0.138337   -0.719904
C    -4.838313   -0.616836   -2.495899
H    -5.662586   -0.355643   -3.157886
C    -3.687019   -1.222234   -3.012751
H    -3.611078   -1.431417   -4.079555
C    -2.613162   -1.568006   -2.174174
N     0.912648    0.251543   -1.166096
N    -0.897412    1.362993    0.711142
C     1.900716    1.113603   -1.476363
C     2.444706    1.113758   -2.802395
H     2.032473    0.417618   -3.530662
C     3.480510    1.982868   -3.140644
H     3.879767    1.965511   -4.154523
C     4.015841    2.874536   -2.191898
H     4.827371    3.546320   -2.465525
C     3.492026    2.886676   -0.885715
H     3.899336    3.571971   -0.142502
C     2.455949    2.027913   -0.524546
H     2.041234    2.029194    0.479692
Si   -0.842008    1.705955    2.447265
Si   -1.470602    2.586093   -0.440933
C    -0.770476    0.053456    3.383995
H    -1.777841   -0.379993    3.458482
H    -0.390854    0.196163    4.406730
H    -0.131092   -0.693875    2.895205
C     0.619210    2.821844    2.936615
H     1.597452    2.470385    2.589308
H     0.668738    2.902226    4.033951
H     0.475488    3.836910    2.541004
C    -2.360301    2.635050    3.112327
H    -2.416464    3.668768    2.745232
H    -2.264497    2.686221    4.208792
H    -3.311211    2.135745    2.887494
C    -1.363263    2.021536   -2.244696
H    -0.346258    2.056310   -2.650857
H    -1.996593    2.687695   -2.851729
H    -1.747412    1.000172   -2.369331
C    -0.525365    4.223881   -0.257949
H    -0.729300    4.713154    0.705349
H    -0.833977    4.923302   -1.050571
H     0.559878    4.079193   -0.343892
C    -3.313871    2.985307   -0.192053
H    -3.940318    2.114081   -0.423230
H    -3.590848    3.782407   -0.900565
H    -3.573403    3.336968    0.812824
C     2.785845   -0.118902    2.594631
H     3.451153    0.636178    3.028558
H     2.609109   -0.894254    3.354717
H     1.814741    0.343277    2.389641
C     2.208835   -2.857943   -1.626287
H     2.758337   -3.190340   -2.514720
H     1.351678   -2.252661   -1.944974
H     1.805920   -3.746123   -1.118654
C    -1.353964   -2.183389   -2.734702
H    -1.481987   -2.446206   -3.791127
H    -1.059374   -3.084511   -2.181394
H    -0.520077   -1.469794   -2.652102
C    -3.944682   -0.328642    1.216386
H    -4.823669    0.288657    1.433241
H    -3.041746    0.222441    1.502717
H    -3.995000   -1.226710    1.847985
61
15 Gsolv= -2475.2160292 Esolv= -2475.645861 
Fe   -0.264561    0.002004   -0.199526
N     0.610647   -1.685871   -0.158220
N    -2.015939   -0.774032   -0.130464
C     0.928295   -4.127693   -0.270891
H     1.651586   -4.082493   -1.095925
H     0.331946   -5.039260   -0.376483
H     1.505716   -4.193299    0.661271
C     0.034397   -2.902685   -0.264613
C    -1.361005   -3.080473   -0.345890
H    -1.715658   -4.102616   -0.446397
C    -2.343755   -2.074979   -0.251216
C    -3.807759   -2.464536   -0.257576
H    -4.285680   -2.189852    0.692972
H    -3.923313   -3.542736   -0.406182
H    -4.349727   -1.938066   -1.054489
C     2.032193   -1.569591    0.029455
C     2.544872   -1.537988    1.347194
C     3.929307   -1.370629    1.518048
H     4.339001   -1.341363    2.527462
C     4.778258   -1.234406    0.411237
H     5.849064   -1.102996    0.559565
C     4.248062   -1.254238   -0.885983
H     4.906128   -1.132527   -1.745989
C     2.869022   -1.416206   -1.099879
C    -3.020561    0.230731    0.070468
C    -3.393600    0.570569    1.393376
C    -4.338152    1.593937    1.575781
H    -4.637175    1.865801    2.587915
C    -4.889670    2.266058    0.476551
H    -5.620748    3.057694    0.634285
C    -4.495204    1.927526   -0.824864
H    -4.917547    2.457762   -1.678193
C    -3.552175    0.911292   -1.051145
C    -2.765697   -0.150694    2.564272
H    -3.124950    0.257223    3.515850
H    -1.669575   -0.056599    2.537240
H    -2.988933   -1.226548    2.542838
C    -3.088603    0.553832   -2.444554
H    -3.601857    1.163220   -3.197107
H    -3.271239   -0.505426   -2.672050
H    -2.004627    0.718066   -2.544665
C     2.271375   -1.379563   -2.486530
H     3.052810   -1.283488   -3.248964
H     1.585857   -0.523427   -2.581240
H     1.684633   -2.283001   -2.701290
C     1.605515   -1.648130    2.525792
H     2.152809   -1.581848    3.472954
H     1.046942   -2.594360    2.512836
H     0.857517   -0.840555    2.499785
C     1.478043    2.452238   -0.245483
C     1.087964    3.819590   -0.401879
C     2.832631    2.183310    0.133790
C     2.004791    4.849160   -0.184592
H     0.060261    4.036362   -0.690714
C     3.733335    3.228915    0.334869
H     3.141629    1.146633    0.252660
C     3.333981    4.569718    0.181910
H     1.681225    5.883079   -0.306027
H     4.760066    2.996432    0.618521
H     4.043389    5.379355    0.344154
N     0.605846    1.442240   -0.470286
74
16 Gsolv= -2884.5438924 Esolv= -2885.075992
Fe   -0.175958   -0.295165    0.090928
N     1.105984   -1.820726    0.028631
N    -1.695284   -1.482825   -0.349472
C     1.947908   -4.131739   -0.213546
H     2.751126   -3.871788   -0.916056
H     1.576554   -5.130949   -0.462978
H     2.398556   -4.166884    0.788048
C     0.827681   -3.107930   -0.260224
C    -0.469520   -3.552522   -0.600847
H    -0.563686   -4.608148   -0.843998
C    -1.659284   -2.796523   -0.651403
C    -2.943386   -3.490586   -1.066910
H    -3.702885   -3.427613   -0.276160
H    -2.763286   -4.546797   -1.291728
H    -3.369757   -3.011593   -1.959246
C     2.444352   -1.436634    0.363677
C     2.812837   -1.352954    1.728862
C     4.108014   -0.912671    2.048430
H     4.402151   -0.847221    3.096114
C     5.017592   -0.562300    1.040789
H     6.019795   -0.226370    1.303468
C     4.629968   -0.631298   -0.303728
H     5.326348   -0.335177   -1.088125
C     3.339590   -1.053973   -0.663867
C    -2.928097   -0.756671   -0.359981
C    -3.716180   -0.710112    0.817560
C    -4.861290    0.104284    0.824700
H    -5.470712    0.152026    1.727230
C    -5.219223    0.854844   -0.303461
H    -6.106566    1.485750   -0.279736
C    -4.430854    0.796041   -1.461125
H    -4.708444    1.378451   -2.339798
C    -3.278452   -0.006114   -1.510253
C    -3.309422   -1.511894    2.034053
H    -3.902818   -1.224719    2.909793
H    -2.245903   -1.360013    2.266127
H    -3.445261   -2.590679    1.870047
C    -2.422013   -0.085249   -2.753987
H    -2.765257    0.625949   -3.514311
H    -2.446196   -1.093769   -3.191379
H    -1.368045    0.131432   -2.526059
C     2.881660   -1.051727   -2.103859
H     3.673545   -0.684823   -2.766547
H     2.004078   -0.398446   -2.223346
H     2.582629   -2.053754   -2.441938
C     1.813391   -1.720443    2.802137
H     2.239784   -1.580581    3.802336
H     1.483611   -2.764723    2.708999
H     0.909089   -1.097192    2.721893
C     1.062093    2.037553   -0.602757
C     0.588849    2.375581   -1.897400
C     2.450189    2.162881   -0.351734
C     1.470256    2.797691   -2.901445
H    -0.480412    2.298315   -2.091939
C     3.326024    2.589856   -1.357074
H     2.825926    1.891552    0.633471
C     2.844749    2.905293   -2.638014
H     1.082163    3.044960   -3.889449
H     4.391492    2.664247   -1.141632
H     3.530678    3.231175   -3.418506
N     0.173218    1.557994    0.397442
Si   -0.629885    2.681426    1.473646
C     0.650047    3.803148    2.311577
H     1.347969    3.220422    2.930214
H     1.245556    4.353677    1.568880
H     0.164080    4.546034    2.962173
C    -1.868443    3.774808    0.539673
H    -2.647872    3.161116    0.064709
H    -2.366807    4.491258    1.210647
H    -1.370801    4.354948   -0.251345
C    -1.554099    1.664932    2.771034
H    -1.940150    2.310200    3.574239
H    -2.413555    1.147591    2.324200
H    -0.900481    0.911935    3.235060
87
17 Gsolv= -3293.7962145 Esolv= -3294.440366
Fe    0.204488   -0.283171    0.130376
N    -1.058629   -1.785805   -0.330834
N     1.765515   -1.307956   -0.569189
C    -1.797208   -4.028828   -1.100800
H    -2.412678   -4.273713   -0.226465
H    -1.353303   -4.954887   -1.479653
H    -2.472326   -3.628238   -1.868906
C    -0.714900   -3.018695   -0.757417
C     0.621650   -3.409862   -0.975355
H     0.766379   -4.433875   -1.309929
C     1.770354   -2.594436   -0.984927
C     3.034117   -3.193169   -1.580988
H     3.381366   -2.588465   -2.429747
H     2.843637   -4.210752   -1.936533
H     3.855212   -3.230673   -0.855102
C    -2.456329   -1.437171   -0.378227
C    -2.927484   -0.793130   -1.553425
C    -4.268257   -0.388284   -1.612612
H    -4.628849    0.116268   -2.508201
C    -5.136577   -0.615214   -0.536228
H    -6.170514   -0.276814   -0.587465
C    -4.672891   -1.291182    0.595182
H    -5.353135   -1.503128    1.420662
C    -3.339042   -1.732940    0.687864
C     2.965767   -0.542207   -0.788641
C     3.007530    0.322569   -1.914392
C     4.166705    1.080559   -2.143072
H     4.202432    1.742400   -3.008383
C     5.268084    0.992291   -1.280313
H     6.160184    1.587698   -1.469151
C     5.213048    0.138169   -0.174851
H     6.064573    0.068072    0.502401
C     4.071880   -0.640988    0.089580
C     1.825677    0.418422   -2.851722
H     2.062430    1.050389   -3.715940
H     0.959252    0.854331   -2.332978
H     1.516319   -0.570877   -3.214860
C     4.057124   -1.567588    1.284364
H     3.038016   -1.872725    1.535979
H     4.509782   -1.084024    2.159053
H     4.638923   -2.480205    1.085985
C    -2.919229   -2.587454    1.863027
H    -3.347339   -2.218315    2.802698
H    -1.832423   -2.627288    1.962037
H    -3.279403   -3.618897    1.729957
C    -2.005144   -0.607824   -2.736350
H    -1.056770   -0.145294   -2.436058
H    -2.471404    0.021135   -3.502867
H    -1.752682   -1.577355   -3.191796
C    -1.428717    2.006378   -0.246390
C    -2.500790    2.076838    0.671617
C    -1.655560    2.456107   -1.569007
C    -3.746469    2.584256    0.282289
H    -2.337620    1.742027    1.691165
C    -2.900129    2.970905   -1.951781
H    -0.836859    2.405203   -2.284233
C    -3.953293    3.041222   -1.027851
H    -4.557578    2.623628    1.008480
H    -3.045662    3.315091   -2.975403
H    -4.922532    3.437678   -1.326186
N    -0.117345    1.570746    0.138254
Si    0.909612    2.940121    0.636826
C     1.015120    4.214108   -0.764464
H     1.435172    3.765885   -1.676619
H     0.042042    4.655374   -1.016946
H     1.685138    5.033784   -0.460933
C     0.139050    3.796049    2.143885
H     0.060651    3.117686    3.004637
H     0.750530    4.657793    2.452371
H    -0.870356    4.168693    1.920064
C     2.662271    2.367253    1.020285
H     3.090394    2.953619    1.846119
H     2.695299    1.311481    1.303743
H     3.311080    2.493008    0.144308
Si    0.306024   -0.600092    2.471701
C     1.662040    0.269216    3.494255
H     2.681322    0.032712    3.168913
H     1.553417   -0.086759    4.532971
H     1.548402    1.359933    3.505945
C    -1.301177   -0.053366    3.344349
H    -2.203732   -0.198725    2.742557
H    -1.229893    1.015070    3.593306
H    -1.425708   -0.607943    4.288123
C     0.610028   -2.479095    2.707101
H    -0.087648   -2.897996    3.447670
H     1.629469   -2.646100    3.083278
H     0.501101   -3.050220    1.775247
86
1 Gsolv= -3133.9116364 Esolv= -3134.538208
Fe    1.376110    0.269560   -0.413156
N     3.008659   -0.692234    0.007585
N     2.116160    2.028233   -0.050971
C     5.428546   -1.017543    0.441494
H     5.301344   -1.734387    1.264676
H     6.325603   -0.421374    0.642714
H     5.606466   -1.609588   -0.468246
C     4.209818   -0.124688    0.275942
C     4.386157    1.274220    0.366462
H     5.402982    1.611876    0.559251
C     3.417586    2.292832    0.220036
C     3.871612    3.739366    0.328648
H     3.673366    4.283174   -0.606619
H     4.945787    3.797076    0.537125
H     3.338186    4.276667    1.125235
C     2.872957   -2.112352   -0.013411
C     2.639924   -2.815198    1.199261
C     2.402035   -4.198640    1.147035
H     2.213359   -4.738240    2.076250
C     2.399010   -4.885962   -0.075380
H     2.209641   -5.958500   -0.101101
C     2.647253   -4.184221   -1.264837
H     2.656299   -4.715357   -2.217472
C     2.893018   -2.801859   -1.255396
C     1.170260    3.094350   -0.126593
C     0.559904    3.576199    1.061987
C    -0.421004    4.576074    0.964628
H    -0.888133    4.949676    1.876958
C    -0.804085    5.094006   -0.281492
H    -1.569661    5.866692   -0.342743
C    -0.194369    4.610377   -1.449035
H    -0.484294    5.012661   -2.420509
C     0.798887    3.619072   -1.392954
Na   -2.511676   -0.571284    0.007525
O    -2.199725    1.155196    1.609485
O    -1.597985   -1.520115    2.045392
O    -2.530056   -3.000609   -0.068823
O    -4.746768   -1.388287   -0.413034
O    -3.970164    1.303148   -0.550895
C    -1.786216    0.685418    2.902863
H    -2.660921    0.343392    3.481224
H    -1.281863    1.485542    3.464130
C    -0.831354   -0.468153    2.658314
H    -0.019944   -0.146474    1.975701
H    -0.385821   -0.809685    3.605991
C    -0.792783   -2.603646    1.537191
H    -0.203452   -3.063035    2.345028
H    -0.099156   -2.227945    0.765234
C    -1.755360   -3.632415    0.969197
H    -1.192994   -4.489446    0.567914
H    -2.426712   -3.988798    1.766544
C    -3.826738   -3.586058   -0.265598
H    -4.324643   -3.730117    0.707261
H    -3.747974   -4.563314   -0.768878
C    -4.643740   -2.637333   -1.125450
H    -4.156569   -2.474128   -2.100949
H    -5.642208   -3.069854   -1.297539
C    -5.538467   -0.399966   -1.100612
H    -6.602527   -0.684703   -1.090973
H    -5.205127   -0.307261   -2.147145
C    -5.347285    0.919857   -0.374677
H    -6.014199    1.682881   -0.806458
H    -5.592904    0.799903    0.692435
C    -3.569236    2.477095    0.189908
H    -4.351653    3.250185    0.147271
H    -2.673348    2.847391   -0.318993
C    -3.230582    2.153345    1.641343
H    -2.874502    3.066147    2.145320
H    -4.107821    1.773141    2.191640
C     1.471231    3.103402   -2.643429
H     1.052949    3.576397   -3.540669
H     1.342709    2.012665   -2.722733
H     2.553986    3.294159   -2.625130
C     0.968269    3.001016    2.397396
H     0.282992    3.319500    3.192277
H     1.983235    3.312902    2.684759
H     0.983952    1.902772    2.349520
C     3.165601   -2.038412   -2.529869
H     3.126664   -2.700971   -3.403413
H     4.152786   -1.554933   -2.505437
H     2.422941   -1.235360   -2.658068
C     2.615874   -2.061408    2.508457
H     2.204802   -2.679584    3.316083
H     2.012254   -1.147843    2.409639
H     3.621521   -1.736168    2.813123
Br   -0.446694   -0.372613   -1.944080
87
18 Gsolv= -3293.7970419 Esolv= -3294.442193 
Fe   -0.248460    0.484520    0.096127
N     0.862471    2.124514    0.288876
N    -1.955253    1.499450    0.151876
C     1.373886    4.554075    0.485940
H     2.175820    4.423900    1.223996
H     0.848585    5.488875    0.710642
H     1.861189    4.665519   -0.493627
C     0.400558    3.384082    0.475730
C    -0.971171    3.686759    0.591596
H    -1.211177    4.734113    0.763310
C    -2.071739    2.835229    0.373938
C    -3.444289    3.491278    0.312233
H    -3.879812    3.399953   -0.693437
H    -3.370395    4.557241    0.553760
H    -4.156882    3.030596    1.008481
C     2.267556    1.978816    0.050607
C     2.754938    1.977913   -1.282555
C     4.122530    1.746411   -1.504202
H     4.495809    1.725050   -2.528619
C     5.005878    1.555932   -0.433250
H     6.063316    1.374021   -0.620969
C     4.522874    1.612068    0.881090
H     5.207770    1.482079    1.719666
C     3.159187    1.827974    1.143450
C    -3.152276    0.823277   -0.253847
C    -3.439916    0.718416   -1.641684
C    -4.580406    0.009472   -2.049868
H    -4.793717   -0.082935   -3.115299
C    -5.442341   -0.571654   -1.108708
H    -6.322528   -1.122389   -1.438170
C    -5.169824   -0.431275    0.257832
H    -5.843903   -0.869208    0.994949
C    -4.036739    0.270124    0.706067
C    -2.520790    1.371950   -2.648724
H    -2.802439    1.105722   -3.674523
H    -1.473653    1.071596   -2.477736
H    -2.539884    2.467524   -2.557099
C    -3.777006    0.450469    2.185939
H    -4.221603   -0.366643    2.767949
H    -4.211923    1.391503    2.555847
H    -2.701170    0.494084    2.392470
C     2.638579    1.912520    2.560112
H     3.387196    1.556655    3.277530
H     1.723705    1.317216    2.672709
H     2.376786    2.945559    2.832495
C     1.819603    2.270353   -2.433656
H     0.853623    1.762919   -2.301385
H     2.258331    1.965037   -3.391200
H     1.596070    3.346310   -2.494254
C     1.454549   -1.924514   -0.707487
C     2.412552   -2.945345   -0.546967
C     1.509215   -1.135036   -1.870518
C     3.427032   -3.128466   -1.496259
H     2.362194   -3.606238    0.315106
C     2.516243   -1.325056   -2.825139
H     0.752725   -0.364917   -2.030151
C     3.488430   -2.316424   -2.637028
H     4.163415   -3.915899   -1.343074
H     2.538872   -0.690635   -3.709319
H     4.278159   -2.459392   -3.372427
N     0.374407   -1.705664    0.269320
Si   -1.023138   -2.783235   -0.261316
C    -1.603008   -2.198678   -1.953604
H    -1.759873   -1.114586   -1.975280
H    -0.882845   -2.461989   -2.739313
H    -2.563282   -2.675918   -2.197327
C    -0.481649   -4.584818   -0.455775
H    -0.109748   -5.037500    0.471052
H    -1.361320   -5.165081   -0.776075
H     0.287355   -4.702201   -1.230280
C    -2.385394   -2.655220    1.027104
H    -2.193977   -3.274641    1.912232
H    -2.514812   -1.617146    1.346580
H    -3.335948   -2.984309    0.584865
Si    0.888431   -1.865202    2.032898
C     0.749184   -3.628436    2.721744
H    -0.271616   -4.030003    2.733638
H     1.091450   -3.588436    3.768422
H     1.394825   -4.347666    2.200685
C     2.705286   -1.382952    2.174654
H     3.002823   -0.625880    1.441273
H     3.358181   -2.255217    2.041676
H     2.894467   -0.978431    3.178703
C    -0.214309   -0.784977    3.120981
H     0.235334   -0.735629    4.125488
H    -1.219963   -1.209141    3.229412
H    -0.314368    0.243431    2.746178
61
2 Gsolv= -2421.0266285 Esolv= -2421.466446
Fe   -0.002036   -0.301311    0.194947
N     1.427398    1.009902   -0.069804
N    -1.453791    0.991527   -0.063915
C     2.467431    3.192060   -0.582513
H     3.175099    3.144999    0.255822
H     2.178328    4.237075   -0.735655
H     3.007812    2.847893   -1.475777
C     1.249566    2.321153   -0.325563
C    -0.025581    2.924040   -0.402773
H    -0.032843    3.991606   -0.610497
C    -1.292790    2.306401   -0.312578
C    -2.523525    3.166098   -0.545033
H    -3.083794    2.812260   -1.421937
H    -2.247152    4.212679   -0.710549
H    -3.209138    3.117816    0.311528
C     2.740820    0.447513   -0.057559
C     3.465029    0.392692    1.159682
C     4.698185   -0.279797    1.178364
H     5.259276   -0.330601    2.111985
C     5.209721   -0.883562    0.020450
H     6.167320   -1.401571    0.051804
C     4.480326   -0.824552   -1.175312
H     4.870428   -1.300084   -2.075704
C     3.241024   -0.165685   -1.233675
C    -2.761570    0.416568   -0.047504
C    -3.471603    0.332964    1.176384
C    -4.698424   -0.351082    1.196385
H    -5.248215   -0.424598    2.135212
C    -5.218665   -0.936093    0.032885
H    -6.171342   -1.463046    0.065234
C    -4.504755   -0.845953   -1.170429
H    -4.902405   -1.305681   -2.075728
C    -3.271316   -0.176282   -1.230055
C    -2.466444   -0.113178   -2.507795
H    -2.982765   -0.629627   -3.325679
H    -1.480697   -0.584957   -2.365470
H    -2.274116    0.923032   -2.818928
C    -2.891866    0.955633    2.425487
H    -3.450433    0.646763    3.317127
H    -2.911839    2.054216    2.376491
H    -1.836970    0.668757    2.546617
C     2.420265   -0.136718   -2.502424
H     2.204909    0.890813   -2.826416
H     1.444886   -0.624848   -2.342673
H     2.936436   -0.656267   -3.318440
C     2.890992    1.027802    2.405005
H     3.461733    0.738255    3.295409
H     1.840849    0.730228    2.540337
H     2.897578    2.125708    2.340259
C     0.720832   -1.871638    1.440615
C     1.460688   -2.559298    0.429243
C     0.816641   -3.185745   -0.637664
C    -0.605364   -3.185734   -0.707651
C    -1.355047   -2.574137    0.298661
C    -0.722509   -1.891890    1.384650
H     1.236026   -1.528031    2.336500
H     2.547448   -2.561056    0.488235
H     1.401753   -3.675314   -1.413895
H    -1.111065   -3.673773   -1.538841
H    -2.442325   -2.591500    0.256135
H    -1.319464   -1.576530    2.239214
97
3 Gsolv= -3352.7398885 Esolv= -3353.457057
Fe    1.428656    0.080900   -0.016977
N     3.131361   -1.129100   -0.057874
N     2.712364    1.756899   -0.038712
C     5.514968   -1.809932   -0.166925
H     5.483563   -2.446453    0.728484
H     6.507510   -1.348846   -0.225742
H     5.392325   -2.475840   -1.032364
C     4.419617   -0.749665   -0.125717
C     4.844184    0.596972   -0.155444
H     5.919777    0.753813   -0.210587
C     4.053486    1.766604   -0.104570
C     4.797980    3.097316   -0.121708
H     4.488514    3.714714   -0.976437
H     5.881483    2.943496   -0.182517
H     4.583224    3.681275    0.784286
C     2.866283   -2.526121   -0.024055
C     2.737815   -3.187088    1.225990
C     2.376717   -4.544476    1.246218
H     2.276044   -5.051394    2.207322
C     2.142576   -5.249362    0.055537
H     1.861043   -6.301507    0.086284
C     2.272754   -4.587440   -1.174940
H     2.090940   -5.127963   -2.105317
C     2.633630   -3.231057   -1.234314
C     2.046174    3.010420    0.024521
C     1.721917    3.570358    1.289129
C     0.954211    4.745435    1.340221
H     0.701636    5.170992    2.312795
C     0.506682    5.369897    0.165494
H    -0.091051    6.279318    0.219595
C     0.835393    4.811891   -1.079761
H     0.490370    5.289975   -1.998027
C     1.603318    3.639036   -1.169691
Na   -2.687055   -0.275254   -0.007447
O    -3.665086    1.533432    1.391760
O    -3.851593   -1.147208    1.999014
O    -3.155977   -2.732713   -0.103613
O    -4.044012   -0.914207   -1.953611
O    -3.318396    1.726032   -1.397106
C    -4.349613    1.094213    2.576078
H    -5.409180    0.891623    2.348070
H    -4.299431    1.863903    3.363207
C    -3.674213   -0.180980    3.048703
H    -2.601570   -0.007847    3.234406
H    -4.144819   -0.528070    3.982837
C    -3.253741   -2.428406    2.267037
H    -3.640587   -2.852351    3.207970
H    -2.159562   -2.328312    2.344911
C    -3.640174   -3.333058    1.108924
H    -3.207307   -4.336238    1.252023
H    -4.737495   -3.425757    1.065940
C    -3.836108   -3.188134   -1.283083
H    -4.920864   -3.236164   -1.093742
H    -3.486205   -4.190479   -1.579843
C    -3.558441   -2.195343   -2.398237
H    -2.479820   -2.134846   -2.616622
H    -4.086680   -2.516974   -3.310113
C    -4.012517    0.097900   -2.976158
H    -4.734454   -0.139311   -3.774155
H    -3.004528    0.165860   -3.416552
C    -4.380114    1.413835   -2.314645
H    -4.472793    2.203658   -3.077559
H    -5.344427    1.313902   -1.791341
C    -3.551511    2.882795   -0.571299
H    -4.046283    3.680883   -1.146220
H    -2.556769    3.229157   -0.268561
C    -4.377392    2.547581    0.665235
H    -4.500592    3.455504    1.279365
H    -5.380591    2.178439    0.392138
C     1.944511    3.019867   -2.506062
H     1.389511    3.502482   -3.320558
H     1.710784    1.944768   -2.496479
H     3.018167    3.104747   -2.731711
C     2.184402    2.872393    2.547814
H     1.712096    3.304813    3.438999
H     3.275288    2.941536    2.674827
H     1.943755    1.799810    2.492889
C     2.761336   -2.505079   -2.554385
H     3.808293   -2.252384   -2.780055
H     2.210306   -1.553160   -2.517626
H     2.375898   -3.114801   -3.381485
C     2.972280   -2.412293    2.502787
H     2.677156   -2.997947    3.382715
H     2.401408   -1.471408    2.485305
H     4.029922   -2.132753    2.620746
C    -0.012094   -1.410451    0.720929
C    -0.046190   -1.393655   -0.697334
C    -0.141369   -0.146640   -1.402903
C    -0.350907    1.066501   -0.663239
C    -0.326407    1.049289    0.760411
C    -0.068021   -0.179159    1.457109
H     0.154988   -2.350993    1.241209
H     0.084293   -2.323288   -1.246731
H    -0.145738   -0.130943   -2.492863
H    -0.472689    2.010467   -1.187270
H    -0.413905    1.983188    1.310324
H    -0.012471   -0.188961    2.545713
61
4' Gsolv= -2420.9957904 Esolv= -2421.430636
Fe    0.117136    0.059714    0.486053
H     0.494863    0.532734    1.916669
N    -1.097389   -1.299557   -0.196822
N     1.673164   -0.976159   -0.063045
C    -1.919472   -3.420881   -1.159495
H    -2.589095   -3.645780   -0.318410
H    -1.527144   -4.362593   -1.556154
H    -2.529859   -2.940027   -1.936026
C    -0.792332   -2.506041   -0.721738
C     0.536457   -2.942026   -0.882499
H     0.672768   -3.934977   -1.303255
C     1.710171   -2.213904   -0.594179
C     3.053779   -2.838698   -0.916962
H     3.583074   -2.252151   -1.680171
H     2.929220   -3.860214   -1.289734
H     3.697019   -2.864396   -0.027407
C    -2.466407   -0.901097   -0.048815
C    -3.135696   -1.177351    1.168098
C    -4.449369   -0.703854    1.326727
H    -4.976636   -0.908003    2.258511
C    -5.078593    0.028877    0.310856
H    -6.095665    0.391972    0.451635
C    -4.394464    0.304921   -0.880501
H    -4.877005    0.888610   -1.664190
C    -3.080297   -0.148377   -1.078281
C     2.879719   -0.212011    0.072244
C     3.585591   -0.220055    1.299590
C     4.723299    0.596411    1.417015
H     5.277428    0.598667    2.355556
C     5.149174    1.399381    0.350809
H     6.031992    2.027548    0.460628
C     4.438451    1.394555   -0.856969
H     4.768441    2.019138   -1.687048
C     3.296814    0.592184   -1.018395
C    -0.581731    1.867752    0.507099
C     0.253894    2.801335   -0.150316
H     1.289815    2.544215   -0.375635
C    -0.238999    4.062541   -0.526531
H     0.409658    4.763430   -1.052164
C    -1.556112    4.422814   -0.207935
H    -1.937647    5.403637   -0.489329
C    -2.376689    3.522516    0.493097
H    -3.398408    3.802745    0.749659
C    -1.892004    2.259428    0.859493
H    -2.544232    1.565619    1.387956
C     2.516936    0.582564   -2.314650
H     2.910732    1.330095   -3.012842
H     1.453309    0.798806   -2.137616
H     2.561454   -0.400549   -2.804565
C     3.110930   -1.083548    2.443457
H     3.767543   -0.978210    3.314811
H     3.077997   -2.144786    2.159852
H     2.087296   -0.803196    2.735009
C    -2.301389    0.193957   -2.325923
H    -1.924701   -0.705449   -2.831861
H    -1.424017    0.806889   -2.067165
H    -2.919191    0.758603   -3.033513
C    -2.429901   -1.937210    2.268561
H    -3.062604   -2.012178    3.160441
H    -1.491791   -1.433513    2.544869
H    -2.161152   -2.954354    1.950037
97
4 Gsolv= -3352.7391954 Esolv= -3353.459155
Fe    -0.831818    0.948813    0.362165
H      0.630016    0.336074    0.525989
N     -2.542538    1.479839   -0.405851
N     -0.050580    2.718875    0.057496
C     -4.268427    2.913773   -1.472255
H     -4.312484    2.367715   -2.426043
H     -4.444481    3.975170   -1.678876
H     -5.094368    2.538981   -0.853790
C     -2.918486    2.715413   -0.801963
C     -2.076730    3.839471   -0.670553
H     -2.501322    4.798475   -0.960249
C     -0.718873    3.843760   -0.298244
C      0.017479    5.174033   -0.342436
H      0.504797    5.393510    0.617470
H     -0.675479    5.990638   -0.573235
H      0.808758    5.168282   -1.105469
C     -3.420320    0.387614   -0.706567
C     -3.207162   -0.349751   -1.897837
C     -4.019963   -1.467168   -2.156609
H     -3.858221   -2.039410   -3.071014
C     -5.029240   -1.845976   -1.259826
H     -5.652473   -2.713968   -1.472157
C     -5.227777   -1.106641   -0.086550
H     -6.002709   -1.404856    0.620184
C     -4.431295    0.012755    0.209956
C      1.367689    2.847397    0.238655
C      2.219797    2.715047   -0.884296
C      3.604609    2.869408   -0.705868
H      4.263396    2.789892   -1.571724
C      4.145037    3.121469    0.562731
H      5.221180    3.238407    0.686627
C      3.292863    3.217162    1.671240
H      3.707053    3.403386    2.662997
C      1.900472    3.089587    1.527214
C     -1.391094   -0.512222    1.571702
C     -1.194558   -0.337493    2.972611
H     -0.713931    0.575202    3.332886
C     -1.596605   -1.288490    3.926369
H     -1.430460   -1.094550    4.988053
C     -2.202955   -2.488479    3.518492
H     -2.513762   -3.233368    4.251303
C     -2.396636   -2.707285    2.143879
H     -2.863948   -3.632850    1.800904
C     -1.997233   -1.744701    1.203767
H     -2.175010   -1.955477    0.149703
Na     1.641416   -1.372216   -0.308753
O      0.453113   -3.374921    0.006772
O      2.383913   -2.530961    1.784251
O      3.713029   -0.509335    0.521232
O      3.415410   -1.586856   -1.988226
O      0.706113   -2.164577   -2.468205
C      0.746745   -4.151220    1.177636
H      1.545938   -4.879598    0.958929
H     -0.149388   -4.695065    1.515097
C      1.183959   -3.175637    2.256515
H      0.395004   -2.429807    2.425866
H      1.378075   -3.716757    3.197021
C      2.743388   -1.355738    2.536160
H      2.940519   -1.605991    3.591539
H      1.927866   -0.614447    2.493403
C      4.009723   -0.809958    1.896393
H      4.345348    0.095530    2.424861
H      4.806110   -1.569365    1.947171
C      4.846868   -0.587102   -0.351560
H      5.377143   -1.540680   -0.192426
H      5.548491    0.242089   -0.165411
C      4.342768   -0.503198   -1.781392
H      3.834432    0.456462   -1.953623
H      5.195571   -0.583565   -2.474806
C      2.861041   -1.602919   -3.316699
H      3.634867   -1.867535   -4.055172
H      2.454416   -0.610515   -3.571673
C      1.754358   -2.640143   -3.334415
H      1.372104   -2.762600   -4.360389
H      2.145567   -3.608156   -2.985318
C     -0.335658   -3.131775   -2.216558
H     -0.610877   -3.657520   -3.143939
H     -1.193641   -2.545414   -1.872784
C      0.057961   -4.138390   -1.137563
H     -0.813484   -4.773162   -0.905335
H      0.883558   -4.793254   -1.463836
C      0.969541    3.196698    2.710934
H      1.527212    3.235306    3.654784
H      0.290831    2.331142    2.727630
H      0.333658    4.092075    2.650076
C      1.623622    2.380377   -2.231377
H      2.402399    2.273030   -2.996674
H      0.912682    3.147601   -2.569159
H      1.052410    1.440151   -2.167115
C     -4.608263    0.787026    1.493940
H     -4.926863    1.822837    1.308315
H     -3.651790    0.836687    2.033208
H     -5.354276    0.310284    2.141122
C     -2.101454    0.056039   -2.846458
H     -2.067582   -0.605712   -3.720560
H     -1.124385    0.015792   -2.340472
H     -2.228715    1.089859   -3.197019
61
5 Gsolv= -2421.0983497 Esolv= -2421.534003
Fe   -0.265875    0.394904   -0.192365
H    -1.098000    1.629889   -0.765230
N     0.819599   -1.203997    0.219077
N    -1.936156   -0.594012    0.111806
C     1.369482   -3.568366    0.760171
H     1.929787   -3.772736   -0.163297
H     0.853490   -4.488071    1.057955
H     2.112123   -3.323622    1.531832
C     0.372935   -2.435578    0.559844
C    -0.992241   -2.736951    0.730846
H    -1.228654   -3.753435    1.039350
C    -2.085668   -1.872919    0.527919
C    -3.479344   -2.429401    0.779361
H    -4.008003   -1.854972    1.553022
H    -3.424249   -3.474187    1.105220
H    -4.099632   -2.382744   -0.126739
C     2.234095   -1.066186    0.032389
C     2.782184   -1.261942   -1.257966
C     4.160787   -1.067779   -1.445442
H     4.585450   -1.208925   -2.440309
C     4.985745   -0.684072   -0.379396
H     6.052248   -0.529358   -0.539927
C     4.428421   -0.486657    0.891487
H     5.063077   -0.176147    1.722410
C     3.055509   -0.677157    1.117052
C    -3.140520    0.165602   -0.068761
C    -3.769039    0.181761   -1.336885
C    -4.936978    0.943750   -1.503499
H    -5.423532    0.962249   -2.479646
C    -5.474668    1.680250   -0.438283
H    -6.381813    2.266718   -0.580856
C    -4.833259    1.666931    0.808269
H    -5.239115    2.249886    1.636141
C    -3.664028    0.914741    1.011713
C     1.220854    1.700780   -0.201594
C     1.387033    2.530521    0.943673
H     0.704897    2.410536    1.790981
C     2.406336    3.489978    1.049845
H     2.499074    4.086495    1.960257
C     3.309218    3.683891   -0.008998
H     4.107511    4.422703    0.068212
C     3.159188    2.908892   -1.170320
H     3.847796    3.044808   -2.007256
C     2.136622    1.950821   -1.258695
H     2.069285    1.354244   -2.171411
C    -2.932515    0.923906    2.333116
H    -3.415961    1.597281    3.051506
H    -1.891571    1.253294    2.181826
H    -2.879079   -0.079047    2.780158
C    -3.141647   -0.577604   -2.481087
H    -3.693672   -0.418563   -3.415621
H    -3.100337   -1.658274   -2.282991
H    -2.100277   -0.245063   -2.619504
C     2.441004   -0.461892    2.480168
H     2.105358   -1.408977    2.929026
H     1.554519    0.182209    2.398448
H     3.156145    0.006660    3.167279
C     1.869322   -1.621963   -2.407080
H     2.415433   -1.639669   -3.358260
H     1.047850   -0.890884   -2.481198
H     1.395523   -2.603899   -2.263152
97
6 Gsolv= -3352.7846148 Esolv= -3353.50707 
Fe   -1.300955    0.266853    0.035612
H     0.381565    0.388743   -0.328845
N    -2.201497   -0.803066   -1.373571
N    -2.053186    1.996165   -0.583151
C    -3.684277   -1.258519   -3.314589
H    -2.901560   -1.601389   -4.009867
H    -4.458208   -0.753083   -3.905358
H    -4.127566   -2.162809   -2.873357
C    -3.111924   -0.327939   -2.254802
C    -3.530456    1.028270   -2.268882
H    -4.314212    1.269889   -2.987478
C    -3.003645    2.124862   -1.548964
C    -3.527782    3.514724   -1.885451
H    -3.855571    4.046573   -0.979287
H    -4.378818    3.458206   -2.575613
H    -2.755797    4.143948   -2.355345
C    -1.765164   -2.152803   -1.464076
C    -0.603738   -2.467707   -2.229155
C    -0.109164   -3.780947   -2.219509
H     0.788074   -4.010502   -2.797138
C    -0.744648   -4.792480   -1.481516
H    -0.343495   -5.805988   -1.475531
C    -1.906993   -4.483768   -0.758224
H    -2.420615   -5.265958   -0.196022
C    -2.438524   -3.183423   -0.746625
C     0.076132   -1.380044   -3.024484
H     0.286663   -0.525922   -2.360649
C    -3.722749   -2.878997   -0.008789
H    -3.634141   -1.937289    0.545617
C    -1.281815    3.135642   -0.236473
C    -0.277511    3.596033   -1.141428
C     0.509240    4.704351   -0.792793
H     1.273190    5.049640   -1.492218
C     0.340594    5.358484    0.438582
H     0.958392    6.218371    0.696813
C    -0.627134    4.882558    1.337058
H    -0.764389    5.378364    2.299828
C    -1.441232    3.782509    1.020779
C    -0.054642    2.849379   -2.433478
H    -0.050282    1.769926   -2.221041
C    -2.471789    3.273136    1.998955
H    -3.463783    3.192297    1.533341
C    -1.872987   -0.562365    1.820962
C    -3.084275   -0.278351    2.533407
H    -3.672179    0.598058    2.243341
C    -3.595268   -1.080617    3.569613
H    -4.531768   -0.804217    4.062799
C    -2.916705   -2.245065    3.968189
H    -3.307389   -2.874408    4.769303
C    -1.717683   -2.575336    3.306686
H    -1.171281   -3.478218    3.596016
C    -1.221888   -1.753555    2.282763
H    -0.285267   -2.043064    1.803097
Na    2.341812   -0.239521   -0.006637
O     2.030170   -1.485796    1.948697
O     2.550033    1.209719    2.047124
O     3.438626    1.941272   -0.508200
O     4.607087   -0.512944   -0.973628
O     2.877260   -2.650349   -0.402209
C     1.947214   -0.783423    3.198122
H     2.928238   -0.792670    3.703564
H     1.198629   -1.256500    3.852960
C     1.516203    0.636701    2.873033
H     0.555235    0.623194    2.327964
H     1.399363    1.215239    3.805368
C     2.171646    2.470446    1.459510
H     2.011497    3.232437    2.239874
H     1.244432    2.353493    0.875102
C     3.324494    2.895010    0.567959
H     3.143325    3.904425    0.169561
H     4.260393    2.905844    1.150506
C     4.751312    1.863378   -1.076792
H     5.509258    1.847422   -0.275944
H     4.954521    2.726786   -1.732450
C     4.837805    0.579008   -1.883308
H     4.082429    0.567091   -2.686926
H     5.838102    0.501104   -2.339486
C     4.760744   -1.808151   -1.581029
H     5.816268   -1.988184   -1.842375
H     4.152185   -1.875087   -2.498083
C     4.291285   -2.839317   -0.570320
H     4.500712   -3.854056   -0.946820
H     4.829405   -2.699928    0.380844
C     2.283043   -3.444548    0.646724
H     2.670325   -4.475354    0.619790
H     1.213233   -3.457922    0.416536
C     2.499393   -2.833816    2.030748
H     1.918423   -3.411184    2.769636
H     3.559597   -2.852149    2.336961
H     0.899894    3.135038   -2.895313
H    -0.855442    3.029294   -3.167019
H    -2.548708    3.930360    2.875202
H    -2.202015    2.262169    2.335381
H    -4.569823   -2.770944   -0.704888
H    -3.970429   -3.681090    0.698187
H    -0.564947   -1.001508   -3.834840
H     1.013946   -1.738782   -3.470218
60
7 Gsolv= -2420.5017587 Esolv= -2420.924768
Fe    0.010854    0.088264   -0.007725
N     1.479185   -1.200265   -0.028081
N    -1.406635   -1.256031   -0.022366
C    -0.066812    2.065419    0.003041
C     2.586452   -3.417720   -0.057109
H     3.219200   -3.201328   -0.931182
H     2.325751   -4.482267   -0.080837
H     3.208964   -3.238646    0.832648
C     2.761623   -0.587817    0.000747
C    -2.709336   -0.688609    0.002090
C     1.096954    2.905848   -0.005409
H     2.084167    2.432874   -0.010127
C     1.338969   -2.550463   -0.046670
C     3.383050   -0.201543   -1.216365
C    -3.341095   -0.328279   -1.217819
C     1.038938    4.307349   -0.009153
H     1.964563    4.888834   -0.015854
C     0.072823   -3.184849   -0.056551
H     0.093798   -4.273943   -0.074925
C     4.607488    0.484082   -1.165862
H     5.085479    0.784740   -2.099191
C    -4.583407    0.324731   -1.171872
H    -5.068561    0.607298   -2.107133
C    -0.202145    4.972076   -0.004634
H    -0.252804    6.061486   -0.007473
C    -1.216803   -2.599645   -0.041637
C     5.212591    0.792730    0.061364
H     6.161780    1.327046    0.084846
C    -5.196578    0.625709    0.053243
H    -6.159133    1.135722    0.073043
C    -1.376331    4.195064    0.003338
H    -2.352017    4.688089    0.006676
C    -2.431400   -3.512384   -0.046704
H    -3.057752   -3.353311    0.844175
H    -2.131876   -4.566741   -0.067937
H    -3.073798   -3.321994   -0.919818
C     4.581921    0.423082    1.258560
H     5.039845    0.676734    2.215623
C    -4.557022    0.280408    1.252978
H    -5.021612    0.528554    2.208237
C    -1.303963    2.794630    0.007188
H    -2.243794    2.233707    0.013238
C     3.357160   -0.263554    1.248829
C    -3.314362   -0.373411    1.247936
C     2.637346   -0.621564    2.528571
H     3.186839   -0.261235    3.406979
H     2.496783   -1.707133    2.629344
H     1.630254   -0.174800    2.533156
C     2.691164   -0.495119   -2.527441
H     3.261942   -0.096998   -3.375430
H     1.686144   -0.043767   -2.534142
H     2.548546   -1.574151   -2.681602
C    -2.639723   -0.608084   -2.526824
H    -3.222054   -0.232520   -3.377222
H    -2.463502   -1.682945   -2.674830
H    -1.649457   -0.125235   -2.535385
C    -2.584335   -0.700587    2.530103
H    -3.149254   -0.359508    3.406394
H    -1.595486   -0.214753    2.535731
H    -2.402026   -1.779600    2.633348
62
8 Gsolv= -2530.1183651 Esolv= -2530.549726
Fe   -0.007863    0.007991    0.455281
N     0.016929    0.146853    2.275708
N     0.045565    0.438394    3.393868
N     1.416165   -1.194614   -0.276235
N    -1.470208   -1.163181   -0.254651
C     2.437147   -3.139498   -1.411980
H     2.991217   -2.569190   -2.170778
H     2.135285   -4.095144   -1.854271
H     3.139005   -3.341810   -0.591408
C     1.227003   -2.359939   -0.919491
C    -0.052417   -2.904892   -1.175301
H    -0.066500   -3.864217   -1.688325
C    -1.315712   -2.333316   -0.898887
C    -2.549414   -3.089933   -1.368588
H    -3.241359   -3.274505   -0.535471
H    -2.273975   -4.053418   -1.811132
H    -3.104722   -2.512382   -2.120893
C     2.738340   -0.682026   -0.119949
C     3.462965   -0.952864    1.068634
C     4.725493   -0.360235    1.238747
H     5.285365   -0.561837    2.152793
C     5.269240    0.477582    0.255057
H     6.247674    0.932954    0.404213
C     4.546629    0.730161   -0.919274
H     4.962934    1.385549   -1.685133
C     3.279070    0.160296   -1.125998
C    -2.778219   -0.616712   -0.094268
C    -3.501972   -0.854934    1.101532
C    -4.751265   -0.233878    1.268533
H    -5.311121   -0.411372    2.187569
C    -5.282417    0.601031    0.275604
H    -6.250725    1.078213    0.422538
C    -4.560487    0.822045   -0.905536
H    -4.967265    1.474105   -1.679329
C    -3.306245    0.222391   -1.109654
C     0.035997    2.010119    0.030479
C    -1.128512    2.813572   -0.130299
H    -2.108477    2.330049   -0.138403
C    -1.085891    4.210024   -0.283594
H    -2.014153    4.772770   -0.407608
C     0.145198    4.885270   -0.278825
H     0.186346    5.968395   -0.399753
C     1.322238    4.137736   -0.109723
H     2.290814    4.643101   -0.097553
C     1.258371    2.742929    0.043683
H     2.198515    2.200492    0.171124
C     2.473691    0.454219   -2.370981
H     2.979526    1.197341   -2.999328
H     1.480861    0.839481   -2.096014
H     2.309296   -0.450736   -2.973588
C     2.880463   -1.879116    2.111624
H     3.485087   -1.871463    3.026739
H     2.833757   -2.915160    1.743864
H     1.852545   -1.586799    2.361988
C    -2.934128   -1.778574    2.154785
H    -3.545533   -1.760502    3.065232
H    -1.906110   -1.492031    2.411488
H    -2.891497   -2.817081    1.793841
C    -2.503453    0.475304   -2.365597
H    -2.982525    1.238639   -2.990712
H    -2.389718   -0.438227   -2.967235
H    -1.489540    0.814275   -2.106986
75
9 Gsolv= -2939.3814658 Esolv= -2939.920537
Fe    0.286110   -0.178706   -0.126648
N     2.006169   -1.120169   -0.039649
N    -0.736457   -1.761728    0.504989
C     3.621852   -2.958068    0.339735
H     3.958008   -2.994573   -0.706663
H     3.640858   -3.976390    0.743366
H     4.357028   -2.354385    0.889413
C     2.227167   -2.361412    0.434638
C     1.197091   -3.158251    0.983185
H     1.501124   -4.127180    1.374435
C    -0.195169   -2.908335    0.964677
C    -1.112778   -4.026173    1.438848
H    -1.821835   -3.669642    2.198162
H    -0.533449   -4.852529    1.865645
H    -1.711736   -4.421981    0.606006
C     3.064772   -0.399944   -0.681800
C     3.991753    0.369245    0.065911
C     4.959979    1.120512   -0.626471
H     5.671071    1.715732   -0.051743
C     5.027243    1.111783   -2.023359
H     5.784301    1.700273   -2.540734
C     4.116483    0.334330   -2.753228
H     4.166071    0.314210   -3.842554
C     3.133437   -0.426715   -2.102780
C    -2.153894   -1.701995    0.327312
C    -2.975914   -1.191274    1.359879
C    -4.362877   -1.111575    1.147479
H    -4.996798   -0.719679    1.944064
C    -4.932619   -1.513951   -0.068403
H    -6.008973   -1.441669   -0.221101
C    -4.105106   -2.000354   -1.090816
H    -4.538743   -2.305334   -2.044111
C    -2.715609   -2.103557   -0.911404
Si   -2.673341    2.533918   -1.160116
C     0.622056    1.285978    1.178899
C     0.817749    2.630653    0.763351
H     0.691363    2.878285   -0.293530
C     1.163478    3.658410    1.657324
H     1.307721    4.676300    1.288415
C     1.318457    3.381773    3.025829
H     1.579950    4.175342    3.726348
C     1.132528    2.063222    3.476754
H     1.256736    1.828707    4.536240
C     0.799820    1.045394    2.568308
H     0.689509    0.026042    2.947489
N    -0.733556    0.606234   -1.215301
N    -1.496819    1.375648   -1.834781
C    -2.339268   -0.706737    2.638587
H    -3.071455   -0.207561    3.285121
H    -1.533280   -0.001931    2.393803
H    -1.880085   -1.528401    3.208242
C    -1.814879   -2.619484   -2.009152
H    -2.382775   -2.814249   -2.927267
H    -1.307654   -3.549863   -1.714277
H    -1.026095   -1.884595   -2.225166
C     2.143450   -1.251302   -2.892495
H     2.403505   -1.263827   -3.958192
H     1.129888   -0.834398   -2.779655
H     2.096846   -2.286961   -2.529270
C     3.974015    0.396370    1.579336
H     4.957474    0.114809    1.983027
H     3.219858   -0.282783    1.985212
H     3.742171    1.404706    1.947987
C    -4.286484    2.233901   -2.101835
H    -5.059371    2.960260   -1.807547
H    -4.674481    1.226757   -1.892544
H    -4.142210    2.320673   -3.188419
C    -2.040049    4.278117   -1.543414
H    -2.810047    5.033558   -1.322716
H    -1.763862    4.382000   -2.602402
H    -1.154072    4.517573   -0.939021
C    -2.947429    2.334627    0.696726
H    -3.366622    3.254576    1.131882
H    -1.996140    2.120612    1.201436
H    -3.636779    1.508021    0.908538
1
Branion Gsolv= -13.5610187 Esolv= -13.5448431
Br    0.000000    0.000000    0.000000
12
C6H6 Gsolv= -232.3137328 Esolv= -232.3855095
C   -0.770140   -1.172932    0.000001
C    0.630741   -1.253429   -0.000012
C    1.400876   -0.080490   -0.000011
C    0.770135    1.172935   -0.000001
C   -0.630736    1.253431    0.000010
C   -1.400876    0.080485    0.000013
H   -1.367986   -2.083541    0.000003
H    1.120389   -2.226454   -0.000020
H    2.488374   -0.142914   -0.000020
H    1.367997    2.083535   -0.000002
H   -1.120400    2.226448    0.000019
H   -2.488373    0.142926    0.000022
14
Me3SiBranion Gsolv= -422.787433 Esolv= -422.8584976          
Si    2.156177   -0.000001   -0.387441
C     4.037688   -0.000409   -0.073698
H     4.520407   -0.888805   -0.504815
H     4.245015   -0.000393    1.009516
H     4.520822    0.887708   -0.504924
C     1.350101   -1.552587    0.353473
H     0.258965   -1.498814    0.228708
H     1.564448   -1.615591    1.433684
H     1.714614   -2.477765   -0.114489
C     1.350793    1.553006    0.353357
H     1.715752    2.477994   -0.114632
H     1.565105    1.615966    1.433577
H     0.259643    1.499731    0.228536
Br   -2.599507   -0.000002   -0.041994
14
Me3SiBr Gsolv= -422.7376175 Esolv= -422.8150576 
Si   -0.869120    0.000024    0.000130
C   -1.399429    1.389966    1.147977
H   -1.031788    1.228446    2.169850
H   -2.498326    1.437198    1.185693
H   -1.030084    2.362638    0.797330
C   -1.399295   -1.689456    0.629327
H   -1.031555   -2.493506   -0.021663
H   -2.498225   -1.745956    0.651321
H   -1.030125   -1.872811    1.646930
C   -1.399183    0.299483   -1.777569
H   -1.030276    1.264551   -2.149066
H   -2.498081    0.309993   -1.836995
H   -1.031167   -0.491186   -2.444560
Br    1.458136    0.000009    0.000027
13
Me3Sication Gsolv= -409.086388 Esolv= -409.1629858 
Si   -0.000111    0.000112   -0.000370
C    0.963176    1.569393   -0.001951
H    0.624934    2.209462   -0.831342
H    2.042536    1.400135   -0.078032
H    0.745095    2.122582    0.926453
C   -1.841044    0.049240    0.000934
H   -2.214452   -0.460687   -0.902079
H   -2.234987    1.070748    0.031868
H   -2.222403   -0.523182    0.861028
C    0.877831   -1.618779    0.000880
H    0.189851   -2.470766    0.020177
H    1.552050   -1.666703    0.870852
H    1.519145   -1.682285   -0.892933
2
N2 Gsolv= -109.5959175 Esolv= -109.5828741 
N    0.000000    0.000000    0.556770
N    0.000000    0.000000   -0.556770
37
Na15c5Br Gsolv= -945.2012385 Esolv= -945.4568592 
Na   -0.035699    0.010622    0.219396
O   -0.766368   -1.990563   -0.962831
O    1.195487   -0.264716   -1.914725
O    1.188074    2.064898   -0.446806
O   -1.514217    1.968532    0.022273
O   -2.392813   -0.567293    0.836839
C   -0.097884   -2.229480   -2.212681
H   -0.623624   -1.709468   -3.030674
H   -0.072575   -3.307662   -2.438460
C    1.315069   -1.688767   -2.078688
H    1.814002   -2.133564   -1.202331
H    1.897134   -1.929852   -2.983183
C    2.440862    0.396995   -1.617655
H    3.175630    0.227436   -2.421608
H    2.849387    0.019023   -0.666092
C    2.126120    1.879856   -1.521935
H    3.048867    2.452979   -1.337907
H    1.679997    2.224301   -2.468830
C    0.399168    3.257222   -0.566933
H    0.020004    3.354915   -1.597584
H    0.993737    4.153629   -0.325226
C   -0.767358    3.141342    0.397872
H   -0.412265    3.046531    1.437462
H   -1.395548    4.043413    0.321778
C   -2.720399    1.791603    0.786307
H   -3.439481    2.596587    0.564230
H   -2.495960    1.806313    1.865606
C   -3.309096    0.450357    0.391077
H   -4.290698    0.316044    0.872944
H   -3.443780    0.410072   -0.701346
C   -2.724626   -1.896798    0.383143
H   -3.813428   -2.056417    0.408569
H   -2.249892   -2.576250    1.099854
C   -2.188375   -2.177554   -1.016648
H   -2.438546   -3.213362   -1.301351
H   -2.631369   -1.498478   -1.764894
Br    1.819969   -0.959387    2.151844
36
Na15c5cation Gsolv= -931.6212801 Esolv= -931.8832643 
Na    0.022244    0.000513   -0.523945
O   -1.396948    1.844313   -0.193902
O    1.329831    1.776194    0.285355
O    2.270471   -0.725246   -0.399565
O    0.027419   -2.133169    0.412965
O   -2.219345   -0.810688   -0.621345
C   -0.748414    2.898660    0.549141
H   -0.724022    2.643353    1.620567
H   -1.289948    3.848122    0.421853
C    0.666803    3.027833    0.011680
H    0.652948    3.222379   -1.073376
H    1.185435    3.858696    0.513578
C    2.637174    1.648527   -0.310424
H    3.313645    2.434237    0.059284
H    2.564749    1.735422   -1.407766
C    3.173182    0.287163    0.099659
H    4.183828    0.140282   -0.310067
H    3.222421    0.225718    1.197683
C    2.405666   -1.990276    0.284963
H    2.453958   -1.815968    1.371209
H    3.324276   -2.506918   -0.032246
C    1.195482   -2.846091   -0.045970
H    1.122623   -3.028011   -1.130994
H    1.285555   -3.815633    0.467397
C   -1.215057   -2.826344    0.168389
H   -1.320386   -3.678748    0.856606
H   -1.242250   -3.199686   -0.867707
C   -2.341594   -1.833338    0.394697
H   -3.311454   -2.344386    0.300160
H   -2.267304   -1.394925    1.402349
C   -3.169123    0.275787   -0.495810
H   -4.128247   -0.091625   -0.104388
H   -3.322613    0.650578   -1.514341
C   -2.638532    1.396991    0.390679
H   -3.370759    2.219182    0.421957
H   -2.462083    1.047598    1.421539
37
Na15c5H Gsolv= -932.2864839 Esolv= -932.5505332 
Na   -0.030721    0.006995    0.976387
O    1.462186    1.789944    0.126633
O   -1.279036    1.750021   -0.314670
O   -2.359771   -0.689906    0.334729
O   -0.074304   -2.048349   -0.397038
O    2.282363   -0.873564    0.588831
C    0.809720    2.823905   -0.629500
H    0.753631    2.537713   -1.692919
H    1.364594    3.772581   -0.548893
C   -0.592026    2.988589   -0.068977
H   -0.554435    3.201786    1.011989
H   -1.100978    3.824576   -0.576178
C   -2.603114    1.690265    0.245562
H   -3.229554    2.511440   -0.139435
H   -2.556984    1.766228    1.344353
C   -3.193535    0.358874   -0.187285
H   -4.225708    0.262139    0.186050
H   -3.211287    0.308311   -1.287930
C   -2.452482   -1.918647   -0.401888
H   -2.434225   -1.708586   -1.483940
H   -3.386448   -2.453927   -0.164145
C   -1.258929   -2.781018   -0.031582
H   -1.250074   -3.001737    1.048565
H   -1.313591   -3.732879   -0.584340
C    1.138964   -2.800600   -0.217384
H    1.181052   -3.639608   -0.930879
H    1.192374   -3.204511    0.806832
C    2.297578   -1.852656   -0.466385
H    3.247233   -2.411438   -0.453621
H    2.182452   -1.375813   -1.452739
C    3.221847    0.205550    0.408353
H    4.171860   -0.168841   -0.003302
H    3.404184    0.604381    1.412726
C    2.668856    1.309361   -0.486486
H    3.414930    2.117505   -0.570765
H    2.451600    0.935897   -1.501541
H   -0.235471    0.210924    3.145400
36
Na15c5 Gsolv= -931.6670501 Esolv= -931.9256167
Na   -0.005619   -0.007399    1.177322
O     1.509912    1.759525    0.146251
O    -1.236041    1.750604   -0.274725
O    -2.417261   -0.643107    0.361174
O    -0.127313   -2.013530   -0.369375
O     2.292219   -0.925250    0.595683
C     0.864313    2.791977   -0.616632
H     0.798341    2.494206   -1.676651
H     1.431442    3.735002   -0.551630
C    -0.532185    2.982637   -0.053517
H    -0.486763    3.212654    1.025086
H    -1.032420    3.817169   -0.572767
C    -2.576621    1.743999    0.243445
H    -3.161992    2.581735   -0.171195
H    -2.560543    1.833282    1.343981
C    -3.201822    0.428652   -0.187285
H    -4.245106    0.372395    0.164027
H    -3.199532    0.368027   -1.287779
C    -2.505658   -1.862160   -0.391195
H    -2.474639   -1.639304   -1.470674
H    -3.445203   -2.396244   -0.171645
C    -1.321854   -2.737339   -0.022186
H    -1.323277   -2.968699    1.056879
H    -1.380933   -3.682596   -0.586624
C     1.068954   -2.798648   -0.226629
H     1.074915   -3.625381   -0.956139
H     1.131972   -3.221973    0.789683
C     2.247691   -1.878308   -0.482326
H     3.180946   -2.463919   -0.509614
H     2.119356   -1.375122   -1.453869
C     3.244526    0.139574    0.401294
H     4.182483   -0.249355   -0.025028
H     3.446474    0.532801    1.404776
C     2.698382    1.255107   -0.481984
H     3.459203    2.048804   -0.575810
H     2.460618    0.889026   -1.495514
40
N(SiMe3)3 Gsolv= -1282.7085328 Esolv= -1282.998424 
Si   -1.325564    1.174449   -0.036449
C   -0.747538    2.967701   -0.254996
H    0.060316    3.279646    0.418578
H   -1.615554    3.608776   -0.034036
H   -0.440810    3.184068   -1.286809
C   -2.071477    1.056441    1.704206
H   -2.482894    0.062777    1.927480
H   -2.885717    1.786022    1.831426
H   -1.306801    1.275220    2.464093
C   -2.679278    0.950834   -1.349019
H   -2.247521    0.690390   -2.325962
H   -3.215230    1.904559   -1.471237
H   -3.424697    0.188352   -1.094620
Si   -0.354370   -1.735014   -0.036395
C    0.117762   -2.321731    1.705205
H    1.183796   -2.182170    1.930088
H   -0.108464   -3.391322    1.832705
H   -0.454481   -1.767818    2.463978
C    0.517363   -2.796378   -1.347572
H    0.526306   -2.293618   -2.325221
H   -0.039559   -3.738221   -1.468330
H    1.550734   -3.059166   -1.092922
C   -2.196465   -2.129390   -0.257026
H   -2.870052   -1.587168    0.418169
H   -2.318733   -3.202128   -0.039058
H   -2.536840   -1.968583   -1.288407
Si    1.680169    0.560692   -0.035867
C    2.943467   -0.836277   -0.259924
H    2.811729   -1.692932    0.412616
H    3.933389   -0.405744   -0.040992
H    2.974584   -1.208495   -1.292389
C    1.952205    1.260452    1.706786
H    1.296341    2.111754    1.934127
H    2.990881    1.601581    1.834179
H    1.761071    0.485919    2.464141
C    2.163525    1.848086   -1.345341
H    1.723422    1.605977   -2.323287
H    3.257587    1.836508   -1.466456
H    1.875001    2.874145   -1.089238
N    0.000216    0.000208   -0.226367
38
phN(SiMe3)2 Gsolv= -1105.111225 Esolv= -1105.3783
C    1.167412    0.000241   -0.000144
C    1.889922    0.601364    1.052661
C    1.890221   -0.600728   -1.052845
C    3.291177    0.610062    1.046082
H    1.341443    1.052572    1.878628
C    3.291469   -0.609187   -1.046016
H    1.341941   -1.051991   -1.878914
C    3.999885    0.000490    0.000104
H    3.828623    1.083040    1.867325
H    3.829144   -1.082052   -1.867174
H    5.088728    0.000565    0.000217
N   -0.268680    0.000034   -0.000282
Si   -1.095997    1.570520   -0.140982
C    0.107777    2.811585   -0.904402
H    0.958909    3.030146   -0.246213
H    0.510240    2.444650   -1.859134
H   -0.413504    3.760047   -1.102497
C   -2.589127    1.396475   -1.291852
H   -3.337368    0.677790   -0.932039
H   -3.094654    2.369739   -1.385748
H   -2.278363    1.085753   -2.299129
C   -1.680956    2.220499    1.538617
H   -2.170845    3.200081    1.428627
H   -2.402496    1.540047    2.011578
H   -0.838156    2.347410    2.233321
Si   -1.095284   -1.570824    0.140989
C   -2.588222   -1.397497    1.292206
H   -2.277308   -1.087064    2.299530
H   -3.336699   -0.678847    0.932825
H   -3.093486   -2.370917    1.385851
C   -1.680181   -2.221025   -1.538557
H   -0.837253   -2.347840   -2.233133
H   -2.170039   -3.200630   -1.428700
H   -2.401658   -1.540560   -2.011610
C    0.109179   -2.811318    0.904272
H   -0.412087   -3.759497    1.103775
H    0.959621   -3.030605    0.245449
H    0.512627   -2.443584    1.858283
88
TS1213 Gsolv= -3348.5351251 Esolv= -3349.176682 
Fe    0.495134    0.530532   -0.118538
N     2.381562    1.155202   -0.174439
N    -0.215794    2.451523   -0.159720
C     4.316920    2.690613   -0.258938
H     4.808575    2.229614    0.607929
H     4.525523    3.765162   -0.247216
H     4.778223    2.257411   -1.156442
C     2.820965    2.428642   -0.232719
C     1.957002    3.539513   -0.282427
H     2.440573    4.510659   -0.354868
C     0.542431    3.558019   -0.271267
C    -0.129332    4.914857   -0.418032
H    -0.856572    4.897991   -1.240879
H     0.610893    5.695696   -0.620799
H    -0.680206    5.190592    0.490441
C     3.326783    0.076325   -0.238016
C     3.792782   -0.514176    0.963971
C     4.622775   -1.644230    0.879232
H     4.976179   -2.109022    1.799760
C     4.992059   -2.178395   -0.362386
H     5.627574   -3.061773   -0.409930
C     4.547210   -1.568674   -1.542110
H     4.844723   -1.971846   -2.510428
C     3.720326   -0.432131   -1.502305
C    -1.639641    2.611007   -0.091484
C    -2.410868    2.387413   -1.259753
C    -3.806696    2.512268   -1.183219
H    -4.402632    2.347884   -2.081350
C    -4.435627    2.845838    0.025238
H    -5.520083    2.936054    0.071189
C    -3.663284    3.048854    1.173767
H    -4.147772    3.296525    2.118758
C    -2.261112    2.936153    1.137806
N    -1.016561   -0.472937   -0.123896
N    -1.641546   -1.631731   -0.509663
C     0.186253   -0.898713    1.327868
C    -0.236592   -0.405545    2.581667
H    -0.819972    0.511473    2.623945
C     0.090663   -1.090556    3.761576
H    -0.234232   -0.694477    4.723793
C     0.813363   -2.293981    3.702064
H     1.059460   -2.832215    4.616097
C     1.193334   -2.814018    2.451485
H     1.745596   -3.752230    2.396726
C     0.867788   -2.134461    1.271370
H     1.163543   -2.550631    0.309632
Si   -1.103297   -2.460144   -2.011080
Si   -3.006374   -2.142562    0.547855
C     0.516980   -1.673453   -2.548996
H     0.373957   -0.608622   -2.778344
H     0.885093   -2.161011   -3.464159
H     1.305512   -1.759183   -1.790258
C    -0.871786   -4.305734   -1.668825
H    -0.110743   -4.470515   -0.893550
H    -0.542467   -4.826929   -2.580665
H    -1.800672   -4.788024   -1.334708
C    -2.371851   -2.206329   -3.392098
H    -3.302322   -2.763014   -3.223208
H    -1.955791   -2.541370   -4.354591
H    -2.628125   -1.141806   -3.490778
C    -2.430120   -3.380459    1.854565
H    -1.923351   -4.243330    1.400874
H    -3.292750   -3.760305    2.423974
H    -1.734952   -2.917399    2.566549
C    -4.327905   -2.964752   -0.529870
H    -4.736071   -2.267492   -1.273950
H    -5.159911   -3.283282    0.116911
H    -3.970526   -3.859741   -1.056573
C    -3.726908   -0.605280    1.356146
H    -3.027296   -0.156697    2.070749
H    -4.651491   -0.858018    1.896926
H    -3.968178    0.154163    0.601816
C     3.293999    0.255803   -2.780949
H     3.981769    1.078560   -3.029042
H     2.293719    0.694456   -2.687635
H     3.296027   -0.443700   -3.625067
C     3.419193    0.082429    2.300366
H     3.686526   -0.593262    3.120545
H     2.343384    0.288527    2.350793
H     3.938620    1.038606    2.464422
C    -1.446264    3.187387    2.389091
H    -0.472724    2.686809    2.340567
H    -1.981515    2.836005    3.280441
H    -1.252498    4.261677    2.530123
C    -1.726563    2.040249   -2.561437
H    -2.457994    1.892196   -3.364889
H    -1.137202    1.119166   -2.448331
H    -1.026807    2.829454   -2.872411
87
TS1718 Gsolv= -3293.7818258 Esolv= -3294.429057
Fe    0.175687   -0.320032    0.118637
N    -1.121195   -1.870331    0.082099
N     1.761570   -1.518388   -0.085313
C    -1.845596   -4.247524    0.074023
H    -2.587018   -4.136131    0.874179
H    -1.398026   -5.243345    0.155092
H    -2.390069   -4.192241   -0.878696
C    -0.771157   -3.172574    0.141022
C     0.567176   -3.618179    0.180616
H     0.700964   -4.695995    0.231855
C     1.739876   -2.870037   -0.042202
C     3.007316   -3.656238   -0.342736
H     3.348209   -3.448906   -1.367136
H     2.820816   -4.731320   -0.254537
H     3.834326   -3.391106    0.327316
C    -2.505258   -1.581875   -0.194950
C    -2.902431   -1.427987   -1.548424
C    -4.231569   -1.077835   -1.833079
H    -4.532885   -0.947606   -2.872590
C    -5.162096   -0.887939   -0.804107
H    -6.185593   -0.597192   -1.036960
C    -4.772592   -1.091989    0.523712
H    -5.500666   -0.982470    1.328020
C    -3.454775   -1.461627    0.850168
C     2.986342   -0.900461   -0.513366
C     3.095834   -0.497200   -1.868827
C     4.273932    0.136190   -2.297947
H     4.355977    0.452472   -3.337874
C     5.341361    0.342318   -1.414334
H     6.254470    0.823738   -1.761449
C     5.229060   -0.077822   -0.083873
H     6.055911    0.081817    0.608400
C     4.056991   -0.691964    0.391313
C     1.963478   -0.770399   -2.833024
H     2.210162   -0.418774   -3.841722
H     1.038315   -0.265629   -2.512060
H     1.730198   -1.842833   -2.883154
C     3.935376   -1.058703    1.853269
H     3.386819   -0.275046    2.396598
H     4.925487   -1.151697    2.315354
H     3.386210   -1.993295    2.008344
C    -3.108627   -1.816771    2.278323
H    -3.691648   -1.219577    2.988548
H    -2.044758   -1.673959    2.481237
H    -3.342514   -2.874363    2.475876
C    -1.917647   -1.682358   -2.666706
H    -0.931189   -1.263096   -2.433981
H    -2.272270   -1.254773   -3.612124
H    -1.766614   -2.761706   -2.820498
C    -1.341398    2.057999   -0.275853
C    -2.197202    2.987572    0.354665
C    -1.687444    1.613423   -1.570457
C    -3.372503    3.419826   -0.271863
H    -1.926375    3.378416    1.330950
C    -2.862304    2.045946   -2.197358
H    -1.008440    0.934464   -2.085706
C    -3.715754    2.947288   -1.547418
H    -4.017823    4.134150    0.238035
H    -3.105524    1.677863   -3.192668
H    -4.631164    3.284402   -2.030958
N    -0.089139    1.647359    0.342065
Si    1.166906    2.867482   -0.112014
C     1.351350    2.944185   -1.995330
H     1.724826    1.996431   -2.404594
H     0.411272    3.194512   -2.504098
H     2.086055    3.723313   -2.252046
C     0.641532    4.596668    0.459699
H     0.431492    4.641718    1.537035
H     1.465361    5.298140    0.254649
H    -0.244645    4.963147   -0.074774
C     2.846872    2.444989    0.629241
H     3.097928    3.103912    1.470061
H     2.882625    1.410728    0.981885
H     3.626058    2.554795   -0.137003
Si   -0.063706    0.662106    2.255323
C     1.076944    1.837670    3.225071
H     2.140408    1.578296    3.165454
H     0.779346    1.729203    4.281560
H     0.959595    2.896139    2.960559
C    -1.818804    1.103868    2.846137
H    -2.605369    0.898095    2.111610
H    -1.876879    2.167737    3.113153
H    -2.040344    0.526536    3.754690
C     0.399092   -1.036367    3.093448
H    -0.120859   -1.114511    4.063412
H     1.478913   -1.067004    3.285527
H     0.145353   -1.923865    2.499283
61
TS24' Gsolv= -2420.9980073 Esolv= -2421.430727
Fe    0.057635    0.115566    0.212387
H     0.262738    0.797278    1.588955
N    -1.218897   -1.310742   -0.190077
N     1.580001   -1.078805   -0.090707
C    -2.122176   -3.518527   -0.828955
H    -2.769756   -3.615167    0.053198
H    -1.766701   -4.514913   -1.110758
H    -2.747228   -3.126390   -1.643073
C    -0.959817   -2.586011   -0.545979
C     0.354693   -3.080768   -0.668729
H     0.451168   -4.122091   -0.966167
C     1.559579   -2.374124   -0.462666
C     2.875827   -3.095261   -0.686019
H     3.450127   -2.616076   -1.491121
H     2.709001   -4.143269   -0.955139
H     3.500103   -3.060767    0.217075
C    -2.561260   -0.841591   -0.036742
C    -3.187562   -0.945672    1.230746
C    -4.464932   -0.383691    1.391948
H    -4.956462   -0.456179    2.362166
C    -5.103768    0.271383    0.329554
H    -6.093140    0.703737    0.472120
C    -4.463763    0.378216   -0.912739
H    -4.953938    0.898488   -1.735625
C    -3.186644   -0.169589   -1.115685
C     2.821367   -0.378295    0.052708
C     3.447591   -0.318115    1.321826
C     4.615523    0.451702    1.454464
H     5.106217    0.505039    2.426387
C     5.147998    1.149445    0.362009
H     6.053174    1.742956    0.482610
C     4.510321    1.087962   -0.884772
H     4.918190    1.636509   -1.733929
C     3.341124    0.329209   -1.060288
C    -0.336139    2.004661    0.411692
C     0.647997    2.894912   -0.077768
H     1.672357    2.548261   -0.219350
C     0.307954    4.219813   -0.394884
H     1.067637    4.893266   -0.791506
C    -1.001777    4.679417   -0.189544
H    -1.261865    5.710251   -0.426445
C    -1.972861    3.812649    0.339846
H    -2.989231    4.168931    0.507488
C    -1.642169    2.487827    0.655171
H    -2.399989    1.819571    1.061877
C     2.618981    0.286137   -2.388198
H     3.141977    0.889091   -3.139548
H     1.593861    0.675442   -2.285346
H     2.528232   -0.740360   -2.769219
C     2.841877   -1.049660    2.495913
H     3.423882   -0.879802    3.409191
H     2.789267   -2.132427    2.314905
H     1.808776   -0.708797    2.665542
C    -2.457496   -0.014616   -2.430468
H    -2.136900   -0.983702   -2.836149
H    -1.546267    0.589997   -2.296503
H    -3.090251    0.482259   -3.174973
C    -2.463056   -1.611889    2.377736
H    -3.049487   -1.550477    3.301809
H    -1.487558   -1.130135    2.544643
H    -2.258643   -2.671548    2.169267
97
TS34 Gsolv= -3352.7076358 Esolv= -3353.427886
Fe    1.205978    0.744181    0.077757
H    -0.160943    0.024171    0.829045
N     0.854968    2.211809   -1.148787
N     2.874782    0.257694   -0.771745
C     1.222608    3.774448   -3.038391
H     1.969579    3.984730   -3.812450
H     1.072350    4.689795   -2.447659
H     0.265231    3.558716   -3.534380
C     1.664408    2.615736   -2.158395
C     2.919452    2.022412   -2.422320
H     3.500457    2.470163   -3.227028
C     3.513434    0.926000   -1.761786
C     4.907700    0.489769   -2.178674
H     5.613567    0.561559   -1.338264
H     5.285159    1.115885   -2.995086
H     4.921970   -0.557533   -2.513579
C    -0.396881    2.855929   -0.959296
C    -1.554699    2.333953   -1.598484
C    -2.802260    2.918232   -1.333055
H    -3.690369    2.505359   -1.812626
C    -2.917150    4.017159   -0.463871
H    -3.891385    4.465181   -0.270960
C    -1.767649    4.525395    0.159823
H    -1.850160    5.367023    0.849139
C    -0.503999    3.956802   -0.067223
C     3.497856   -0.863998   -0.148345
C     3.316452   -2.163123   -0.694894
C     3.863985   -3.265648   -0.018830
H     3.726622   -4.264002   -0.437119
C     4.581757   -3.100435    1.175460
H     4.995525   -3.966389    1.690962
C     4.776214   -1.811280    1.692793
H     5.349722   -1.674357    2.610581
C     4.258040   -0.680167    1.039789
C     0.044026    0.943961    1.611247
C     1.007665    0.610123    2.643923
H     1.735371   -0.186504    2.473653
C     0.998734    1.288470    3.869961
H     1.775384    1.074711    4.606443
C    -0.040896    2.182181    4.185930
H    -0.068800    2.678823    5.154953
C    -1.099923    2.356442    3.260474
H    -1.938001    3.006023    3.518949
C    -1.082151    1.736461    2.015443
H    -1.890632    1.899463    1.307396
Na   -1.852851   -1.355031   -0.141520
O    -3.072151   -0.902595    1.855715
O    -1.148451   -2.842730    1.659350
O    -0.488176   -3.154909   -0.960582
O    -2.969255   -2.596266   -1.904380
O    -4.010422   -0.308259   -0.715826
C    -2.793254   -1.757332    2.979297
H    -3.431497   -2.655572    2.931710
H    -2.993775   -1.228935    3.924603
C    -1.326990   -2.147909    2.908383
H    -0.686351   -1.254777    2.947576
H    -1.076873   -2.805345    3.756838
C     0.221910   -3.129507    1.317123
H     0.718156   -3.705802    2.113701
H     0.778827   -2.189499    1.147572
C     0.165545   -3.954677    0.044206
H     1.179566   -4.230952   -0.277639
H    -0.418201   -4.872312    0.220003
C    -0.997227   -3.916112   -2.066661
H    -1.530599   -4.804549   -1.692162
H    -0.179928   -4.245905   -2.727771
C    -1.957654   -3.026201   -2.836833
H    -1.436682   -2.150044   -3.256857
H    -2.405366   -3.600860   -3.662700
C    -4.051483   -1.870276   -2.515630
H    -4.685616   -2.549863   -3.106946
H    -3.658686   -1.086479   -3.181640
C    -4.863982   -1.251315   -1.392673
H    -5.744550   -0.736341   -1.808134
H    -5.208196   -2.037985   -0.703197
C    -4.597759    0.285672    0.461817
H    -5.656682    0.529536    0.286401
H    -4.041804    1.215555    0.619741
C    -4.468268   -0.612859    1.687417
H    -4.866720   -0.082326    2.568080
H    -5.034273   -1.551764    1.566253
C     4.496654    0.713511    1.573472
H     5.121798    1.303313    0.887446
H     4.996318    0.682124    2.549601
H     3.546668    1.260788    1.678989
C     2.520009   -2.329572   -1.967293
H     2.480428   -3.383059   -2.271781
H     2.951613   -1.749612   -2.794619
H     1.492562   -1.963666   -1.821999
C     0.729492    4.446479    0.651889
H     1.212665    3.605962    1.175586
H     0.480660    5.224892    1.383567
H     1.477745    4.853165   -0.044202
C    -1.415640    1.153209   -2.530176
H    -2.395955    0.744434   -2.795669
H    -0.801241    0.367916   -2.055866
H    -0.887793    1.421729   -3.457633
75
TS89 Gsolv= -2939.3426822 Esolv= -2939.877792 
Fe    0.371715   -0.310995   -0.195069
N     2.117979   -1.074638   -0.000416
N    -0.527972   -1.946316    0.379433
C     3.889149   -2.781328    0.351358
H     4.307379   -2.637601   -0.654868
H     3.967500   -3.843189    0.609406
H     4.523334   -2.213118    1.045099
C     2.441355   -2.324315    0.404601
C     1.467156   -3.247105    0.835875
H     1.833939   -4.215670    1.169342
C     0.067902   -3.084794    0.806293
C    -0.790824   -4.264326    1.234424
H    -1.484856   -3.985961    2.039124
H    -0.164986   -5.090964    1.588560
H    -1.404936   -4.630124    0.399504
C     3.169457   -0.205391   -0.459931
C     3.979181    0.509590    0.456929
C     4.934014    1.410699   -0.048192
H     5.550437    1.971513    0.655639
C     5.102692    1.595017   -1.424108
H     5.845375    2.299848   -1.796416
C     4.314876    0.860989   -2.321741
H     4.449312    0.988791   -3.396311
C     3.346342   -0.043992   -1.860032
C    -1.956809   -1.943215    0.272890
C    -2.740112   -1.510456    1.369992
C    -4.136918   -1.468895    1.227175
H    -4.743736   -1.126321    2.066026
C    -4.751483   -1.848101    0.026438
H    -5.835482   -1.804112   -0.072110
C    -3.962486   -2.267751   -1.054169
H    -4.434609   -2.553941   -1.994752
C    -2.562774   -2.322712   -0.950056
Si   -3.175780    2.642583   -0.814655
C     0.690978    1.453811    0.606620
C     0.758904    2.674788   -0.110675
H     0.665463    2.660477   -1.197868
C     0.923846    3.912139    0.535346
H     0.973104    4.829284   -0.054693
C     1.008643    3.974628    1.935110
H     1.124241    4.933502    2.440826
C     0.936331    2.782188    2.675662
H     0.997644    2.812609    3.765293
C     0.787435    1.550680    2.017715
H     0.745046    0.638952    2.617863
N    -0.870601    0.364525   -1.208256
N    -1.573592    0.899601   -1.978295
C    -2.064475   -1.078046    2.650331
H    -2.787676   -0.642200    3.350149
H    -1.289060   -0.330881    2.431236
H    -1.562616   -1.917978    3.153140
C    -1.701759   -2.770310   -2.108722
H    -2.305972   -2.928016   -3.010438
H    -1.173843   -3.708314   -1.881171
H    -0.928463   -2.019594   -2.326190
C     2.501402   -0.833714   -2.835207
H     2.840122   -0.671360   -3.865972
H     1.443293   -0.538704   -2.760335
H     2.538736   -1.910468   -2.619657
C     3.860142    0.316727    1.954026
H     4.767988   -0.157394    2.356752
H     3.002477   -0.310429    2.212946
H     3.740854    1.281601    2.462465
C    -4.704625    1.691098   -1.457396
H    -5.579621    1.847592   -0.804041
H    -4.500753    0.612323   -1.489060
H    -4.987976    2.009557   -2.471843
C    -3.697526    4.490488   -0.646194
H    -4.559562    4.600626    0.035066
H    -3.984386    4.926856   -1.614441
H    -2.874853    5.097452   -0.240060
C    -2.763346    2.016234    0.933674
H    -2.115573    2.725271    1.467514
H    -2.227360    1.060593    0.871473
H    -3.674301    1.859261    1.534299
89
TS910 Gsolv= -3362.1095209 Esolv= -3362.748674
Fe    1.066835    0.369926   -0.128767
N     1.309780    2.159090   -0.895318
N     2.334875   -0.459345   -1.416755
C     2.203145    3.958842   -2.342327
H     1.226817    4.225119   -2.772181
H     2.969159    4.100256   -3.112489
H     2.396082    4.668724   -1.526374
C     2.196778    2.523962   -1.840998
C     3.105932    1.612880   -2.423991
H     3.801893    2.030081   -3.148941
C     3.128854    0.207116   -2.278875
C     4.066812   -0.576208   -3.185649
H     4.699274   -1.265616   -2.610623
H     4.716363    0.100279   -3.752108
H     3.500584   -1.186879   -3.903354
C     0.336284    3.110623   -0.441836
C     0.618178    4.011840    0.615073
C    -0.401307    4.879884    1.050168
H    -0.185903    5.573709    1.863981
C    -1.667120    4.874984    0.455359
H    -2.441630    5.556243    0.806010
C    -1.929994    3.990224   -0.599740
H    -2.911979    3.980662   -1.073900
C    -0.944205    3.103540   -1.058910
C     2.266715   -1.884799   -1.515784
C     3.086993   -2.693774   -0.693677
C     2.946428   -4.090686   -0.763600
H     3.577034   -4.716836   -0.131062
C     2.006847   -4.681491   -1.620262
H     1.901573   -5.765348   -1.654791
C     1.203841   -3.868255   -2.432404
H     0.473170   -4.320726   -3.104134
C     1.326908   -2.469050   -2.402819
Si   -0.365387   -2.765593    2.141624
C     1.722685    0.729793    1.707560
C     0.840027    0.851923    2.812161
H    -0.223821    0.653618    2.662879
C     1.283689    1.213937    4.095714
H     0.567241    1.302170    4.915217
C     2.647305    1.458268    4.329384
H     2.998692    1.732939    5.324194
C     3.551547    1.342171    3.259443
H     4.614165    1.534267    3.422234
C     3.090967    0.994181    1.979417
H     3.815054    0.938442    1.162877
N    -0.079196   -0.807785    0.256213
N    -0.825364   -1.627597    0.838358
C     4.070701   -2.042224    0.247570
H     4.575895   -2.787889    0.873552
H     3.544417   -1.329602    0.895470
H     4.838097   -1.471640   -0.295524
C     0.492139   -1.587484   -3.304060
H    -0.346421   -2.144930   -3.738580
H     1.093026   -1.180518   -4.132049
H     0.097564   -0.727002   -2.747653
C    -1.234334    2.129830   -2.175828
H    -2.265234    2.236612   -2.534249
H    -1.084845    1.098521   -1.821524
H    -0.551666    2.269380   -3.026149
C     1.978887    4.077374    1.274050
H     2.331609    5.117240    1.326734
H     2.717222    3.480056    0.732718
H     1.934221    3.688811    2.300545
C    -0.912651   -4.481736    1.556655
H    -0.679604   -5.242344    2.317703
H    -0.376798   -4.755269    0.636026
H    -1.989474   -4.541093    1.346729
C    -1.314560   -2.268431    3.704399
H    -1.252505   -3.059865    4.467289
H    -2.377790   -2.078991    3.504778
H    -0.885994   -1.354080    4.137319
C     1.484070   -2.796175    2.504827
H     1.674007   -3.239733    3.494107
H     1.891649   -1.777678    2.499810
H     2.022367   -3.386526    1.753627
Si   -3.603323   -0.760346   -0.050850
Br   -5.742180    0.056599   -0.791229
C    -2.823998   -1.288829   -1.677432
H    -2.895912   -0.498819   -2.434745
H    -3.336187   -2.180416   -2.065499
H    -1.768588   -1.529802   -1.512513
C    -2.876879    0.745803    0.812279
H    -3.343741    1.672865    0.460216
H    -1.797074    0.807883    0.623171
H    -3.036941    0.672224    1.896827
C    -4.171745   -2.181762    1.047451
H    -3.316251   -2.759504    1.410878
H    -4.828829   -2.857544    0.483468
H    -4.733743   -1.805506    1.912785
35                                  
15c5 Gsolv= -769.3444544  Esolv= -769.6037806           
O    0.726738   -2.203305   -0.27625
O   -1.982964   -1.353227    0.36260
O   -1.912423    1.386360   -0.43279
O    0.700251    2.082304    0.44573
O    2.486366    0.080170   -0.72571
C   -0.236951   -2.965869    0.45369
H   -0.218175   -2.704306    1.52594
H   -0.029770   -4.048603    0.36523
C   -1.614865   -2.649571   -0.10756
H   -1.574026   -2.673948   -1.21033
H   -2.341801   -3.414973    0.22273
C   -3.018332   -0.727938   -0.39336
H   -3.996928   -1.213430   -0.21818
H   -2.801260   -0.781659   -1.47468
C   -3.086580    0.727674    0.04234
H   -4.002202    1.197930   -0.36233
H   -3.141729    0.772505    1.14413
C   -1.620044    2.600084    0.25726
H   -1.682914    2.451205    1.34985
H   -2.330632    3.402623   -0.01677
C   -0.208851    3.029506   -0.11202
H   -0.106416    3.068168   -1.21114
H   -0.024490    4.046921    0.28188
C    2.056998    2.294793    0.05690
H    2.509645    3.122067    0.63502
H    2.126777    2.552660   -1.01428
C    2.825839    1.007595    0.30993
H    3.912519    1.212984    0.30213
H    2.560607    0.621425    1.30806
C    2.919946   -1.258155   -0.46325
H    3.925714   -1.269963   -0.00661
H    2.983082   -1.749983   -1.44275
C    1.961156   -2.051203    0.42295
H    2.421135   -3.033864    0.64456
H    1.797228   -1.537685    1.38761
13                                  
Me3Siradical Gsolv= -409.2370203 Esolv= -409.3146689          
Si    0.000028    0.000054   -0.432676
C    -1.354903    1.187785    0.178979
H    -1.179423    2.215177   -0.168732
H    -1.375050    1.205921    1.281215
H    -2.350495    0.878617   -0.168116
C     1.706147    0.579367    0.179223
H     2.507980   -0.086715   -0.168065
H     1.731704    0.588297    1.281484
H     1.936808    1.595843   -0.168274
C    -0.351284   -1.767212    0.179051
H    -1.328719   -2.128875   -0.168874
H    -0.357189   -1.793777    1.281321
H     0.414227   -2.474884   -0.168013
1                                   
Na Gsolv= -162.3014486 Esolv= -162.2863658                
Na    0.000000    0.000000    0.000000
88                                  
TS1314 Gsolv= -3348.559453 Esolv= -3349.205625        
Fe    -0.167010   -0.492053    0.093900
N      1.045046   -1.869657    0.628479
N     -1.724685   -1.625074    0.295733
C      1.807453   -3.861708    1.882984
H      2.359547   -4.354782    1.071127
H      1.385009   -4.636089    2.531453
H      2.536190   -3.277073    2.459142
C      0.704972   -2.974610    1.331273
C     -0.627643   -3.375274    1.539696
H     -0.776126   -4.288864    2.109457
C     -1.770483   -2.808306    0.941103
C     -3.058637   -3.609880    0.963560
H     -3.908746   -3.015659    1.319863
H     -2.951319   -4.490575    1.604987
H     -3.308946   -3.952147   -0.050950
C      2.430582   -1.718962    0.259286
C      2.901809   -2.375456   -0.901766
C      4.257534   -2.240100   -1.247353
H      4.628249   -2.745724   -2.139198
C      5.123724   -1.459251   -0.471989
H      6.170471   -1.358468   -0.755204
C      4.633850   -0.790914    0.656400
H      5.297462   -0.164366    1.252060
C      3.287627   -0.911335    1.040065
C      1.950003   -3.174682   -1.760152
H      1.129758   -2.534605   -2.113717
C      2.743942   -0.183627    2.241687
H      1.920378    0.470698    1.927550
C     -2.880039   -1.231244   -0.468713
C     -3.924321   -0.502696    0.144320
C     -5.042229   -0.147391   -0.630801
H     -5.851992    0.412290   -0.162959
C     -5.119328   -0.493908   -1.985104
H     -5.990253   -0.207896   -2.573088
C     -4.070452   -1.204045   -2.582910
H     -4.122012   -1.468894   -3.638912
C     -2.940936   -1.585161   -1.839064
C     -3.813547   -0.102422    1.594407
H     -2.871740    0.433695    1.754956
C     -1.791736   -2.324205   -2.482207
H     -0.882647   -1.703769   -2.449534
N      0.795668    0.744015   -0.621903
N     -0.600592    1.649392    0.377701
C      1.938431    1.444097   -0.921290
C      2.703185    0.881291   -1.985318
H      2.319218   -0.001765   -2.490289
C      3.941379    1.427145   -2.326750
H      4.524098    0.958843   -3.118946
C      4.426144    2.573534   -1.675406
H      5.383946    3.005800   -1.959038
C      3.645495    3.168635   -0.672268
H      3.992046    4.074114   -0.175032
C      2.419921    2.614668   -0.292080
H      1.808266    3.085575    0.464907
Si    -0.522663    2.101737    2.108874
Si    -1.347323    2.620525   -0.918761
C     -0.559877    0.550711    3.214820
H     -1.569762    0.381864    3.613522
H      0.117171    0.682825    4.071624
H     -0.254957   -0.369833    2.697488
C      0.944905    3.164536    2.680133
H      1.921786    2.671044    2.613946
H      0.767310    3.396589    3.742640
H      1.003475    4.125370    2.148887
C     -2.028671    3.166110    2.570006
H     -1.991682    4.159646    2.103137
H     -1.999552    3.315920    3.661053
H     -2.991881    2.704729    2.324662
C     -1.302258    1.700614   -2.568012
H     -0.281764    1.594882   -2.955889
H     -1.900488    2.248987   -3.312254
H     -1.734709    0.696181   -2.466694
C     -0.466057    4.289256   -1.117963
H     -0.390751    4.826460   -0.160822
H     -1.037231    4.930173   -1.807607
H      0.548173    4.183129   -1.523914
C     -3.166610    3.021603   -0.551280
H     -3.721330    2.157709   -0.168925
H     -3.646210    3.323797   -1.495635
H     -3.286047    3.851498    0.155959
H      1.484567   -3.998989   -1.202043
H      2.464972   -3.595685   -2.631551
H      3.517782    0.425525    2.722241
H      2.329213   -0.876764    2.986628
H     -1.555825   -3.255449   -1.950181
H     -2.012024   -2.563230   -3.529035
H     -4.645751    0.545936    1.891378
H     -3.800113   -0.973801    2.263831
27
N(SiMe3)2radical Gsolv= -873.347079 Esolv= -873.5261469
N    -0.000002    0.000266   -0.800906
Si   -1.605628   -0.004740   -0.102356
Si    1.605620    0.004715   -0.102349
C    -2.859115    0.587686   -1.387135
H    -2.653899    1.621375   -1.700770
H    -3.881836    0.561132   -0.982213
H    -2.835787   -0.045178   -2.285552
C    -1.964824   -1.814658    0.358527
H    -1.831257   -2.485849   -0.500047
H    -3.007418   -1.900890    0.699635
H    -1.309492   -2.157249    1.170160
C    -1.739882    1.079645    1.448706
H    -1.061395    0.735806    2.241595
H    -2.765425    1.050215    1.847040
H    -1.501277    2.129660    1.228783
C     2.858439   -0.590275   -1.386613
H     2.652558   -1.624335   -1.698588
H     3.881276   -0.563683   -0.981991
H     2.835198    0.041216   -2.285992
C     1.739758   -1.077657    1.450102
H     1.061823   -0.732362    2.242833
H     2.765470   -1.048445    1.848023
H     1.500364   -2.127798    1.231628
C     1.965656    1.815121    0.355949
H     1.832441    2.485096   -0.503627
H     3.008235    1.901434    0.697073
H     1.310349    2.159161    1.166995











