23
1a
SCF Energy (RM06): -538.275949 Hartree
 C      -2.931625       0.941188       0.632753
 C      -1.537247       0.920663       0.632662
 C      -0.833801      -0.137226       0.030772
 C      -1.572924      -1.170255      -0.571419
 C      -2.967873      -1.148802      -0.572157
 C      -3.654096      -0.092242       0.030406
 H      -3.455339       1.765552       1.109527
 H      -0.987502       1.725285       1.107654
 H      -1.047522      -1.988118      -1.056169
 H      -3.517543      -1.955492      -1.049739
 H      -4.740467      -0.072673       0.029155
 C       0.649503      -0.206803       0.055826
 C       1.289271      -1.424049       0.340987
 C       1.466386       0.912629      -0.214949
 C       2.678211      -1.542816       0.367705
 H       0.672338      -2.289587       0.564577
 C       2.860914       0.800435      -0.188289
 C       3.465876      -0.421288       0.102349
 H       3.138570      -2.498361       0.600384
 H       3.468179       1.677104      -0.405167
 H       4.549838      -0.490994       0.120972
 O       0.861410       2.097304      -0.524933
 H       1.552599       2.760240      -0.701606

26
1aK'
SCF Energy (RM06): -1326.225827 Hartree
 C       2.437053       0.806833       1.463208
 C       1.059725       0.636446       1.298860
 C       0.377126       1.280423       0.249900
 C       1.102762       2.110342      -0.619960
 C       2.483351       2.275400      -0.460478
 C       3.155275       1.620189       0.576889
 H       2.949664       0.300752       2.276725
 H       0.505603      -0.011658       1.971678
 H       0.586184       2.606403      -1.437025
 H       3.032883       2.910514      -1.149657
 H       4.227483       1.745273       0.697833
 C      -1.073314       1.029275       0.032538
 C      -2.018854       2.060727       0.112716
 C      -1.514532      -0.270634      -0.282467
 C      -3.377280       1.803566      -0.078319
 H      -1.680387       3.067459       0.343095
 C      -2.873251      -0.531011      -0.469337
 C      -3.803844       0.503096      -0.362384
 H      -4.098217       2.612555      -0.002827
 H      -3.184129      -1.543271      -0.708107
 H      -4.860109       0.294479      -0.509048
 O      -0.578542      -1.254505      -0.491886
 C      -0.365706      -2.283669       0.575947
 O      -1.163376      -2.270236       1.505992
 O       0.636329      -2.967551       0.292062
 K       1.991298      -1.383688      -1.271300

23
2a
SCF Energy (RM06): -650.404707 Hartree
 C      -2.778427       0.422127       0.000039
 C      -1.376151       0.482966       0.000053
 C      -0.600591      -0.698186       0.000016
 C      -1.273154      -1.933585      -0.000028
 C      -2.661606      -1.984100      -0.000039
 C      -3.422699      -0.806067      -0.000006
 H      -3.339488       1.350038       0.000070
 H      -0.710588      -2.860050      -0.000056
 H      -3.159609      -2.949270      -0.000074
 H      -4.507058      -0.855476      -0.000014
 C       0.856227      -0.572077       0.000019
 C       1.750371      -1.659932       0.000013
 C       1.410341       0.718546       0.000005
 C       3.124979      -1.459757      -0.000002
 H       1.362917      -2.672638       0.000018
 C       2.788646       0.934325      -0.000017
 C       3.647048      -0.159401      -0.000017
 H       3.793347      -2.315226      -0.000006
 H       3.162417       1.952913      -0.000029
 H       4.720991      -0.000002      -0.000032
 O       0.627520       1.850313       0.000011
 C      -0.744398       1.809980       0.000124
 O      -1.333325       2.872271      -0.000116

30
2Rh-4OAc
SCF Energy (RM06): -1134.972843 Hartree
Rh      -0.703571      -0.063614      -1.339597
 O       1.208319      -1.688434       0.603215
 C       0.466413      -2.447490      -0.099415
Rh       1.239669       0.333593       0.224094
 O      -0.417105      -2.081069      -0.939815
 C       0.657168      -3.930907       0.107729
 H       1.699176      -4.184528      -0.109262
 H      -0.015951      -4.502027      -0.533479
 H       0.471056      -4.179469       1.157736
 P      -2.568989       0.075808      -0.022095
 O       1.095875       2.332420      -0.259859
 C       0.278715       2.694754      -1.168505
 O       2.430858       0.087723      -1.350235
 C       1.993012      -0.193426      -2.519368
 O      -0.598837       1.971952      -1.738093
 C       0.375615       4.135039      -1.614407
 H      -0.562410       4.463288      -2.066176
 H       1.171760       4.215994      -2.363609
 H       0.644015       4.775360      -0.771064
 O       0.779245      -0.302654      -2.827472
 C       3.057325      -0.426467      -3.561215
 H       3.851030       0.317878      -3.458151
 H       2.622669      -0.394212      -4.561575
 H       3.503017      -1.411374      -3.385169
 C      -3.146007       1.767701       0.534319
 H      -4.048590       1.598057       1.136786
 C      -3.542144       2.678803      -0.645736
 H      -2.693760       2.773775      -1.330130
 H      -4.364323       2.230134      -1.212771
 C      -3.981877       4.067825      -0.158404

3
CO2
SCF Energy (RM06): -188.560662 Hartree
 C       0.000000       0.000000       0.000000
 O       0.000000      -0.000000       1.169393
 O      -0.000000      -0.000000      -1.169393

13
DMF-H+
SCF Energy (RM06): -248.857726 Hartree
 C      -0.747890      -0.657041      -0.000005
 O      -1.879916       0.007623      -0.000004
 N       0.381389      -0.031004      -0.000006
 H      -0.756706      -1.743622      -0.000004
 C       1.646478      -0.775830       0.000003
 H       1.448058      -1.847735       0.000045
 H       2.211486      -0.498131      -0.893098
 H       2.211509      -0.498068       0.893069
 C       0.486888       1.433259       0.000002
 H      -0.502227       1.886006      -0.000147
 H       1.039263       1.735946       0.892985
 H       1.039519       1.735930      -0.892826
 H      -2.634145      -0.616606       0.000052

12
DMF
SCF Energy (RM06): -248.425511 Hartree
 C       0.798234      -0.692527      -0.000117
 O       1.922649      -0.192963       0.000271
 N      -0.358139       0.004932      -0.000193
 H       0.636767      -1.787357      -0.000137
 C      -1.639148      -0.701629      -0.000043
 H      -1.746018      -1.331471       0.890582
 H      -2.448906       0.029103       0.000265
 H      -1.746377      -1.331174      -0.890836
 C      -0.286346       1.462046       0.000024
 H       0.243308       1.825631       0.887918
 H       0.247579       1.825418      -0.885354
 H      -1.297013       1.871694      -0.002441

6
K2CO3
SCF Energy (RM06): -1463.737956 Hartree
 C      -0.000073       0.840093       0.010582
 O       0.000224      -0.489483       0.040105
 O      -1.127884       1.465697       0.018565
 O       1.127474       1.465147      -0.027143
 K      -2.510659      -0.646745      -0.012630
 K       2.510760      -0.646488      -0.003987

6
KHCO3
SCF Energy (RM06): -864.375283 Hartree
 C      -1.019550       0.038592      -0.000095
 O      -0.492660      -1.109616      -0.000425
 O      -0.449188       1.156107      -0.000394
 O      -2.404589       0.080028       0.000445
 H      -2.680793      -0.853311       0.000389
 K       1.872084      -0.020547       0.000167

8
KOAc
SCF Energy (RM06): -828.424806 Hartree
 C       0.031620       0.994365       0.000000
 O       0.018676       0.416134       1.127724
 O       0.018676       0.416134      -1.127724
 C       0.018676       2.529096       0.000000
 H       0.503537       2.928807      -0.896261
 H      -1.023083       2.878207       0.000000
 H       0.503537       2.928807       0.896261
 K      -0.030768      -1.922880      -0.000000

3
KOH
SCF Energy (RM06): -675.765691 Hartree
 O       0.000039       1.514285      -0.000000
 H      -0.001050       2.481008      -0.000000
 K       0.000039      -0.768173       0.000000

52
PCy3
SCF Energy (RM06): -1046.805249 Hartree
 P       0.012462      -0.127226      -1.070097
 C       1.402476      -0.898448      -0.070884
 H       1.249042      -0.685882       0.994454
 C       2.747998      -0.281832      -0.502001
 H       2.888522      -0.452589      -1.579340
 H       2.736412       0.804407      -0.357933
 C       3.926373      -0.898421       0.263593
 H       4.869408      -0.453616      -0.079845
 H       3.830575      -0.653365       1.331545
 C       3.961033      -2.421643       0.093973
 H       4.782912      -2.854005       0.679170
 H       4.161950      -2.661172      -0.960666
 C       2.625511      -3.050870       0.507207
 H       2.645023      -4.135230       0.337070
 H       2.476120      -2.902905       1.586800
 C       1.441986      -2.427467      -0.247939
 H       0.508964      -2.878676       0.106531
 H       1.524561      -2.668523      -1.318313
 C      -1.508426      -1.051858      -0.464610
 H      -1.325426      -2.089582      -0.779053
 C      -4.239076      -1.445382       0.644571
 H      -4.503914      -0.432483       0.982416
 H      -5.095279      -2.091003       0.878995
 C      -3.990476      -1.420628      -0.868691
 H      -4.874757      -1.037156      -1.394218
 H      -3.830680      -2.448726      -1.225231
 C      -2.760523      -0.572510      -1.224443
 H      -2.965470       0.477168      -0.970343
 H      -2.579962      -0.605308      -2.306440
 C      -2.991759      -1.915251       1.403131
 H      -2.782374      -2.963568       1.144090
 H      -3.170669      -1.886543       2.486026
 C      -1.768622      -1.055535       1.049930
 H      -0.886591      -1.416990       1.591101
 H      -1.950969      -0.027015       1.386943
 C      -0.206144       1.589786      -0.306094
 H      -1.296259       1.733725      -0.284641
 C       0.373451       2.666098      -1.246328
 C       0.316715       1.798985       1.126571
 C       0.075979       4.084025      -0.738869
 H       1.461572       2.529289      -1.326205
 H      -0.032366       2.536095      -2.257231
 C      -0.000988       3.214316       1.632743
 H      -0.109231       1.056748       1.807992
 H       1.404647       1.657279       1.145555
 C       0.573474       4.284679       0.697456
 H       0.530583       4.825864      -1.408488
 H      -1.010614       4.252965      -0.770220
 H      -1.092069       3.337710       1.698980
 H       0.394251       3.343721       2.648923
 H       1.671655       4.221427       0.711135
 H       0.309622       5.288069       1.055992

134
Rh0''
SCF Energy (RM06): -3228.619913 Hartree
Rh      -1.359678       0.020136      -0.003405
 O       1.364773      -1.937764      -0.881351
 C       1.312095      -2.478285       0.277166
Rh       1.363018      -0.005963      -0.027254
 O       1.294965      -1.684046       1.274584
 C       1.258611      -3.963535       0.445422
 H       0.211360      -4.281632       0.392779
 H       1.662706      -4.256612       1.417182
 H       1.810309      -4.461055      -0.356531
 P      -3.883317       0.057828       0.004758
 O      -1.325578       2.127384       0.152273
 C      -1.280813       2.056637       1.427902
 O       1.265052       1.665307      -1.329989
 C       1.326637       2.465487      -0.338719
 O      -1.271764       0.885645       1.932665
 C      -1.303431       3.282314       2.283948
 H      -1.003596       4.159688       1.707051
 H      -0.641535       3.155637       3.144979
 H      -2.322942       3.439614       2.658108
 O       1.405570       1.932656       0.820538
 C       1.376186       3.947924      -0.525060
 H       2.415115       4.249157      -0.710766
 H       1.022199       4.459268       0.372931
 H       0.774630       4.244238      -1.388212
 C      -4.629591       1.551058      -0.843050
 H      -5.698561       1.348680      -0.980853
 C      -1.332028      -3.242636      -2.292260
 H      -1.771217      -4.090715      -1.762129
 H      -0.288287      -3.479880      -2.527387
 H      -1.866219      -3.069792      -3.230426
 O      -1.381786      -2.086939      -0.161745
 C      -1.358885      -2.015281      -1.437898
 O      -1.344794      -0.842421      -1.940274
 C      -3.984203       1.718098      -2.232318
 H      -2.906413       1.874943      -2.100553
 H      -4.098621       0.798875      -2.819197
 C      -4.588915       2.902995      -2.996662
 H      -4.085596       3.016309      -3.965606
 H      -5.647240       2.693321      -3.211155
 C      -4.486221       4.199596      -2.185381
 H      -4.956511       5.029216      -2.728854
 H      -3.425380       4.462658      -2.059291
 C      -5.130624       4.033424      -0.804398
 H      -5.020790       4.954953      -0.217960
 H      -6.210375       3.863280      -0.928157
 C      -4.519525       2.854980      -0.031759
 H      -5.030849       2.751734       0.931125
 H      -3.466766       3.065564       0.177152
 C      -4.605496       0.136251       1.724571
 H      -4.260307       1.123783       2.062901
 C      -5.975101      -0.598228       4.245025
 H      -6.351034      -1.608734       4.026415
 H      -6.284771      -0.360374       5.270837
 C      -4.444880      -0.599881       4.135863
 H      -4.015238      -1.344133       4.818979
 H      -4.058142       0.380991       4.450465
 C      -3.984790      -0.883439       2.698809
 H      -4.287264      -1.899470       2.424185
 H      -2.893964      -0.837291       2.633743
 C      -6.601973       0.393836       3.257406
 H      -6.312081       1.417039       3.538596
 H      -7.697364       0.348380       3.313733
 C      -6.140967       0.122565       1.817323
 H      -6.576627       0.865146       1.139478
 H      -6.513969      -0.858177       1.497468
 C      -4.639900      -1.384438      -0.939639
 H      -3.946674      -1.502491      -1.784178
 C      -6.043784      -1.179350      -1.541391
 C      -4.601441      -2.696599      -0.132115
 C      -6.448146      -2.383922      -2.406313
 H      -6.776172      -1.044107      -0.736169
 H      -6.076585      -0.277567      -2.159118
 C      -4.988762      -3.895182      -1.008811
 H      -3.608863      -2.848007       0.299355
 H      -5.314384      -2.626946       0.698053
 C      -6.377410      -3.701672      -1.627434
 H      -7.459031      -2.227847      -2.804800
 H      -5.772029      -2.440425      -3.272268
 H      -4.246016      -4.011881      -1.810744
 H      -4.959768      -4.816067      -0.411823
 H      -7.129586      -3.688014      -0.824891
 H      -6.627900      -4.545687      -2.282945
 P       3.884244      -0.032348      -0.071309
 C       4.617073       0.486393      -1.713313
 C       4.608972      -1.750557       0.182740
 C       4.651264       1.162596       1.140692
 H       5.686876       0.245729      -1.686409
 C       4.498441       1.994021      -2.000286
 C       3.962938      -0.332814      -2.842850
 H       3.904787      -2.385258      -0.372522
 C       4.556761      -2.193715       1.657870
 C       6.009739      -2.024165      -0.398943
 H       4.320022       2.129897       0.737086
 C       6.188282       1.182037       1.195687
 C       4.051650       1.070023       2.557124
 H       3.443543       2.283640      -1.985188
 H       5.009253       2.574333      -1.224347
 C       5.100108       2.340069      -3.370417
 C       4.558448       0.020722      -4.211917
 H       4.077556      -1.406449      -2.652780
 H       2.884857      -0.128259      -2.845223
 C       4.914382      -3.679424       1.799838
 H       5.279516      -1.604092       2.234454
 H       3.566692      -2.000089       2.078948
 C       6.383124      -3.507258      -0.245643
 H       6.051983      -1.758818      -1.459025
 H       6.753775      -1.405004       0.116489
 C       6.686495       2.340834       2.072578
 H       6.547410       0.233586       1.613895
 H       6.611166       1.266734       0.188283
 C       4.548085       2.235030       3.425228
 H       2.959935       1.081774       2.496168
 H       4.344662       0.126452       3.029500
 H       4.984156       3.414585      -3.562997
 H       6.180861       2.135882      -3.352360
 C       4.451968       1.523615      -4.494509
 H       4.050895      -0.553621      -4.997762
 H       5.616946      -0.277809      -4.233747
 C       6.298640      -3.973629       1.211742
 H       4.877528      -3.970508       2.857711
 H       4.160532      -4.284589       1.276705
 H       5.696369      -4.110599      -0.857660
 H       7.391993      -3.675816      -0.644150
 C       6.080541       2.280989       3.480374
 H       7.782763       2.323176       2.127621
 H       6.407895       3.293333       1.598103
 H       4.171897       3.180593       3.006802
 H       4.133260       2.148968       4.438001
 H       4.916951       1.765372      -5.458944
 H       3.390208       1.800419      -4.575122
 H       7.060524      -3.446175       1.804501
 H       6.526813      -5.044931       1.282740
 H       6.447702       1.378435       3.991099
 H       6.416001       3.140044       4.075574

134
Rh0'
SCF Energy (RM06): -3228.644300 Hartree
Rh       1.330824      -0.206045      -0.186091
 O       1.496936      -2.335238       0.117455
 C       1.506176      -2.496409      -1.148369
Rh      -1.263950      -0.260848      -0.067001
 O       1.462882      -1.443360      -1.872841
 C       1.573463      -3.855857      -1.774077
 H       2.422290      -3.905230      -2.464698
 H       0.660945      -4.035207      -2.352261
 H       1.678033      -4.629165      -1.010247
 P       3.827265       0.204163      -0.018553
 O      -1.006574       1.270428       1.304196
 C       0.096535       1.382603       1.925931
 O      -1.297498      -1.957653       1.177464
 C      -1.385254      -2.732985       0.165684
 O       1.170468       0.771080       1.638685
 C       0.113873       2.287924       3.133206
 H      -0.635589       3.076722       3.032540
 H       1.105114       2.724694       3.276214
 H      -0.132519       1.694149       4.022553
 O      -1.414621      -2.183884      -0.987981
 C      -1.512535      -4.214503       0.331881
 H      -0.913784      -4.555908       1.180404
 H      -1.204353      -4.733267      -0.578499
 H      -2.563106      -4.459976       0.533962
 C       4.586049      -0.179103       1.665553
 H       5.594514      -0.559615       1.454090
 C      -0.196418       3.134241      -2.489328
 H       0.724918       3.285829      -3.057728
 H      -0.317687       3.985764      -1.808146
 H      -1.055457       3.105232      -3.163169
 O       0.997460       1.619701      -1.108403
 C      -0.114790       1.870567      -1.669235
 O      -1.163644       1.162994      -1.571569
 C       3.784091      -1.302258       2.353941
 H       2.777509      -0.925193       2.568797
 H       3.654345      -2.153314       1.680563
 C       4.459414      -1.753401       3.655608
 H       3.857720      -2.536533       4.135597
 H       5.435668      -2.203436       3.420755
 C       4.663933      -0.575303       4.614918
 H       5.189981      -0.903041       5.520911
 H       3.681103      -0.199613       4.936421
 C       5.434714       0.560074       3.931786
 H       5.532722       1.417685       4.610149
 H       6.455082       0.218902       3.702673
 C       4.751111       1.006162       2.630260
 H       5.338978       1.804103       2.164534
 H       3.764492       1.421916       2.868359
 C       4.305403       1.965590      -0.455345
 H       5.365211       2.100099      -0.196465
 C       3.758073       4.675211      -1.591957
 H       2.695080       4.615656      -1.867561
 H       4.099753       5.683150      -1.861453
 C       3.898134       4.444967      -0.083600
 H       3.292198       5.173789       0.471134
 H       4.944413       4.613513       0.212952
 C       3.479480       3.021219       0.310814
 H       2.422474       2.871978       0.077718
 H       3.589727       2.897389       1.388685
 C       4.541469       3.618236      -2.377533
 H       5.617350       3.752014      -2.190410
 H       4.389710       3.752970      -3.456611
 C       4.134991       2.193858      -1.973791
 H       4.725549       1.475924      -2.550647
 H       3.082581       2.027107      -2.229993
 C       4.933499      -0.810564      -1.151042
 H       4.465476      -0.712974      -2.139927
 C       4.915308      -2.306691      -0.781517
 C       6.396389      -0.338406      -1.261700
 C       5.651988      -3.142150      -1.836525
 H       5.414487      -2.445888       0.186319
 H       3.893120      -2.666600      -0.655944
 C       7.162737      -1.167791      -2.304530
 H       6.454265       0.720299      -1.529440
 H       6.886270      -0.444082      -0.284003
 C       7.101429      -2.669184      -1.999635
 H       5.625793      -4.203384      -1.557095
 H       5.126664      -3.052659      -2.798757
 H       6.724560      -0.981341      -3.296042
 H       8.206544      -0.831175      -2.352495
 H       7.648634      -2.869304      -1.066650
 H       7.605121      -3.239327      -2.790797
 P      -3.773135      -0.013555      -0.016369
 C      -4.641754      -0.533097       1.553669
 C      -4.507728      -1.116783      -1.333912
 C      -4.455049       1.698048      -0.403128
 H      -5.698458      -0.251998       1.462806
 C      -4.039004       0.221329       2.754335
 C      -4.579311      -2.053872       1.789003
 H      -4.154324      -2.115566      -1.043365
 C      -3.893073      -0.814083      -2.713246
 C      -6.041263      -1.164061      -1.434025
 H      -4.493733       1.711396      -1.501605
 C      -3.501015       2.828004       0.030083
 C      -5.874626       1.990612       0.120574
 H      -2.967641      -0.008118       2.813165
 H      -4.117603       1.303308       2.601376
 C      -4.728027      -0.169976       4.068234
 C      -5.276938      -2.438353       3.101661
 H      -5.045330      -2.591623       0.956193
 H      -3.531119      -2.367192       1.831564
 C      -4.338956      -1.854028      -3.751037
 H      -4.212854       0.183436      -3.046332
 H      -2.802513      -0.795030      -2.638481
 C      -6.485874      -2.218288      -2.459035
 H      -6.491575      -1.375335      -0.457759
 H      -6.413595      -0.182490      -1.753141
 C      -3.996194       4.189504      -0.476123
 H      -3.434913       2.848177       1.125371
 H      -2.496044       2.627314      -0.340010
 C      -6.377874       3.347969      -0.393497
 H      -6.575150       1.202973      -0.169141
 H      -5.857384       2.012071       1.217969
 H      -4.256689       0.358356       4.907271
 H      -5.777723       0.157536       4.036700
 C      -4.679876      -1.685191       4.296152
 H      -5.201136      -3.522492       3.257075
 H      -6.348767      -2.203115       3.024579
 C      -5.867390      -1.950305      -3.836820
 H      -3.917389      -1.605526      -4.733836
 H      -3.930035      -2.835796      -3.469579
 H      -6.176209      -3.213677      -2.107725
 H      -7.581313      -2.233468      -2.529336
 C      -5.425109       4.484729      -0.005562
 H      -3.313333       4.982223      -0.142368
 H      -3.969610       4.192735      -1.576388
 H      -6.467515       3.305909      -1.489029
 H      -7.384556       3.542901      -0.001060
 H      -5.210729      -1.950347       5.219602
 H      -3.632980      -1.995921       4.430768
 H      -6.265194      -1.002531      -4.228932
 H      -6.161333      -2.734507      -4.546367
 H      -5.426723       4.595376       1.089016
 H      -5.778176       5.437656      -0.420682

134
Rh0
SCF Energy (RM06): -3228.679011 Hartree
Rh       1.263480      -0.020138      -0.085507
 O      -1.082122      -0.626323       1.932508
 C       0.058649      -0.846295       2.448058
Rh      -1.229913       0.054242      -0.025989
 O       1.182792      -0.710867       1.870222
 C       0.080661      -1.275454       3.895900
 H       0.090708      -0.379045       4.528667
 H       0.978768      -1.858251       4.113663
 H      -0.813890      -1.854010       4.139691
 P       3.783486      -0.134024      -0.049651
 O      -1.125419       0.781210      -1.969828
 C       0.000359       0.941131      -2.536407
 O      -1.047026       1.996907       0.671058
 C       0.104798       2.508720       0.834912
 O       1.140033       0.677434      -2.036741
 C      -0.016119       1.535776      -3.925100
 H      -0.922317       1.239986      -4.459708
 H       0.869939       1.232849      -4.488036
 H      -0.012125       2.629742      -3.839245
 O       1.216360       1.935027       0.617674
 C       0.146012       3.944150       1.303147
 H      -0.085611       4.600674       0.455572
 H       1.136092       4.201046       1.685626
 H      -0.610028       4.114001       2.074761
 C       4.797319       1.243671      -0.848726
 H       5.607533       1.462795      -0.140326
 C      -0.162611      -3.876373      -1.508347
 H       0.790032      -4.392076      -1.370225
 H      -0.377743      -3.819062      -2.582583
 H      -0.969829      -4.441595      -1.034173
 O       1.048908      -1.971916      -0.767462
 C      -0.102961      -2.475094      -0.948883
 O      -1.214537      -1.898819      -0.728466
 C       3.933869       2.512396      -0.989997
 H       3.117792       2.301612      -1.692210
 H       3.452586       2.757420      -0.040553
 C       4.765912       3.700458      -1.490359
 H       4.123250       4.583142      -1.608429
 H       5.519973       3.958249      -0.731463
 C       5.472468       3.376381      -2.811847
 H       6.103809       4.217174      -3.127302
 H       4.715966       3.234905      -3.598119
 C       6.309103       2.097441      -2.688494
 H       6.768990       1.847218      -3.653437
 H       7.132460       2.268357      -1.979380
 C       5.460181       0.915521      -2.196493
 H       6.085358       0.019874      -2.115889
 H       4.685825       0.703965      -2.945395
 C       4.507518      -1.759000      -0.644813
 H       5.602981      -1.668187      -0.652301
 C       4.263898      -4.585458      -1.587616
 H       3.176027      -4.747231      -1.607912
 H       4.729724      -5.523506      -1.916747
 C       4.618714      -3.443700      -2.546262
 H       4.255919      -3.668559      -3.557985
 H       5.713302      -3.354929      -2.615300
 C       4.029420      -2.108508      -2.069885
 H       2.936972      -2.174905      -2.057347
 H       4.296226      -1.319967      -2.776924
 C       4.695119      -4.248907      -0.156191
 H       5.793395      -4.202268      -0.111239
 H       4.384839      -5.044976       0.533500
 C       4.117857      -2.905620       0.312976
 H       4.465955      -2.703766       1.330340
 H       3.023808      -2.967993       0.351929
 C       4.368257      -0.049649       1.728486
 H       3.778174      -0.826887       2.229546
 C       3.980698       1.289649       2.382328
 C       5.860743      -0.343127       1.962159
 C       4.300524       1.278986       3.883418
 H       4.544164       2.105071       1.907489
 H       2.920392       1.494100       2.215058
 C       6.189831      -0.349911       3.463283
 H       6.147377      -1.302835       1.520231
 H       6.469265       0.425674       1.466795
 C       5.779413       0.964040       4.138934
 H       4.034527       2.246383       4.329833
 H       3.676415       0.519247       4.377307
 H       5.655887      -1.184584       3.941181
 H       7.261947      -0.535657       3.609769
 H       6.394388       1.782444       3.735863
 H       5.981764       0.917689       5.216876
 P      -3.738642       0.034883       0.094672
 C      -4.516517       1.717515       0.309636
 C      -4.291521      -0.925240       1.600419
 C      -4.673843      -0.773924      -1.323952
 H      -5.607445       1.610105       0.254911
 C      -4.057196       2.647282      -0.831265
 C      -4.163110       2.328568       1.679661
 H      -3.758536      -0.427760       2.421586
 C      -3.775717      -2.376297       1.555936
 C      -5.795345      -0.908629       1.921561
 H      -4.751230      -1.825833      -1.015223
 C      -3.860867      -0.747523      -2.632038
 C      -6.103500      -0.258113      -1.574157
 H      -2.962617       2.697899      -0.819723
 H      -4.345154       2.227896      -1.802139
 C      -4.641607       4.057739      -0.678669
 C      -4.742665       3.743246       1.825129
 H      -4.543285       1.695896       2.489294
 H      -3.072915       2.367457       1.778887
 C      -4.049883      -3.092580       2.885830
 H      -4.285311      -2.921798       0.748958
 H      -2.707504      -2.385439       1.328353
 C      -6.073277      -1.615160       3.257239
 H      -6.179611       0.116878       1.954228
 H      -6.341463      -1.428821       1.124095
 C      -4.557275      -1.558420      -3.733235
 H      -3.739024       0.291612      -2.963758
 H      -2.854944      -1.132151      -2.449565
 C      -6.799537      -1.079246      -2.670010
 H      -6.696767      -0.286518      -0.655531
 H      -6.062344       0.791346      -1.892497
 H      -4.275770       4.702124      -1.488981
 H      -5.736129       4.011438      -0.780321
 C      -4.287538       4.661959       0.685110
 H      -4.449748       4.165162       2.795578
 H      -5.841400       3.685930       1.823847
 C      -5.539078      -3.052999       3.251714
 H      -3.699205      -4.131699       2.831177
 H      -3.468255      -2.603193       3.681226
 H      -5.589564      -1.050521       4.068018
 H      -7.150924      -1.610181       3.467076
 C      -5.991879      -1.073610      -3.973270
 H      -3.975514      -1.503531      -4.663086
 H      -4.580485      -2.618257      -3.437193
 H      -6.919647      -2.115700      -2.321514
 H      -7.809337      -0.685174      -2.844552
 H      -4.740306       5.656227       0.792700
 H      -3.198050       4.800849       0.745520
 H      -6.104650      -3.641682       2.514171
 H      -5.705970      -3.525590       4.228368
 H      -5.962834      -0.048790      -4.372492
 H      -6.485777      -1.695075      -4.731499

75
Rh1-1
SCF Energy (RM06): -1953.172962 Hartree
Rh       0.867117      -0.112437      -0.406950
 O       2.885444      -2.566229      -0.524254
 C       1.687644      -2.937822      -0.319189
Rh       3.317069      -0.539781      -0.679757
 O       0.666480      -2.171996      -0.255214
 C       1.427356      -4.404731      -0.106400
 H       0.538030      -4.714103      -0.662548
 H       1.231171      -4.573361       0.959509
 H       2.289497      -5.001877      -0.408555
 P      -1.494332       0.293722      -0.090203
 O       3.576357       1.533837      -0.717506
 C       2.561788       2.291577      -0.615037
 O       1.345802       1.909298      -0.507087
 C       2.784952       3.780676      -0.607529
 H       3.834539       4.018026      -0.788650
 H       2.481672       4.183298       0.365367
 H       2.159130       4.251643      -1.372043
 C      -1.949377       2.094827       0.025171
 H      -3.031900       2.117828       0.210161
 C       2.520408      -0.080326       3.504190
 H       1.637035      -0.474811       4.011664
 H       2.614397       0.984082       3.752195
 H       3.418778      -0.601949       3.839398
 O       1.183958      -0.039837       1.554085
 C       2.366798      -0.207290       2.017327
 O       3.401046      -0.441545       1.321781
 C      -1.682394       2.862209      -1.284345
 H      -0.618886       2.789203      -1.535728
 H      -2.247715       2.418013      -2.110272
 C      -2.077293       4.339693      -1.144036
 H      -1.844842       4.869699      -2.076434
 H      -3.165712       4.408304      -1.002528
 C      -1.373288       5.007292       0.042238
 H      -1.699257       6.050712       0.138439
 H      -0.289612       5.027966      -0.143426
 C      -1.647510       4.241123       1.340979
 H      -1.109936       4.702446       2.179134
 H      -2.719683       4.301239       1.578510
 C      -1.237460       2.767459       1.217633
 H      -1.465519       2.241528       2.150691
 H      -0.156025       2.702600       1.065527
 C      -2.059310      -0.445442       1.525091
 H      -1.258463      -0.132016       2.208763
 C      -3.596675      -1.999915       3.527283
 H      -4.451007      -2.380150       2.948350
 H      -3.719441      -2.368419       4.553629
 C      -2.298652      -2.540371       2.916683
 H      -2.319172      -3.637195       2.883771
 H      -1.449174      -2.257050       3.555768
 C      -2.066531      -1.986081       1.504310
 H      -2.872469      -2.332272       0.845059
 H      -1.128143      -2.367705       1.096587
 C      -3.620214      -0.467261       3.506862
 H      -2.834042      -0.081851       4.172463
 H      -4.576094      -0.094100       3.895794
 C      -3.391008       0.087314       2.092579
 H      -3.399853       1.180003       2.126995
 H      -4.218643      -0.219700       1.444311
 C      -2.464232      -0.362722      -1.537260
 H      -2.245378       0.370642      -2.325054
 C      -3.989168      -0.386583      -1.325703
 C      -1.949847      -1.722166      -2.048457
 C      -4.708410      -0.792726      -2.620029
 H      -4.232002      -1.111724      -0.540296
 H      -4.347124       0.591332      -0.985592
 C      -2.685037      -2.129834      -3.332683
 H      -0.872154      -1.669381      -2.235074
 H      -2.097153      -2.490921      -1.282155
 C      -4.205363      -2.146391      -3.134708
 H      -5.790755      -0.827814      -2.443084
 H      -4.535161      -0.023439      -3.386374
 H      -2.433080      -1.417381      -4.131966
 H      -2.330992      -3.115092      -3.661565
 H      -4.465759      -2.927875      -2.405885
 H      -4.708247      -2.407685      -4.074235

75
Rh1-2
SCF Energy (RM06): -1953.173007 Hartree
Rh       0.849284       0.011691       0.182589
 O       3.250319      -0.124777      -1.744963
 C       2.137773      -0.123856      -2.352561
Rh       3.348395      -0.032197       0.255813
 O       0.986851      -0.051232      -1.795769
 C       2.138243      -0.233498      -3.849523
 H       1.473013       0.522095      -4.277010
 H       1.754559      -1.221363      -4.129777
 H       3.149248      -0.112376      -4.241266
 P      -1.536145       0.053113       0.241264
 O       3.263569       2.041959       0.128204
 C       2.143206       2.635933       0.062690
 O       0.992758       2.080128       0.088584
 C       2.148828       4.138162      -0.022999
 H       3.132744       4.505339      -0.320155
 H       1.897950       4.548949       0.962550
 H       1.387542       4.476447      -0.731356
 C      -1.924027       0.219768       2.049350
 H      -3.004120       0.081456       2.184036
 C       1.994683      -4.170177       0.267397
 H       1.239784      -4.533589      -0.434999
 H       1.699902      -4.490681       1.274165
 H       2.970109      -4.599537       0.031423
 O       0.923939      -2.062303       0.175752
 C       2.051077      -2.665658       0.236945
 O       3.193908      -2.112552       0.299447
 C      -1.539551       1.607779       2.598520
 H      -0.476485       1.799593       2.397118
 H      -2.105857       2.393237       2.088658
 C      -1.796713       1.691691       4.109101
 H      -1.491419       2.679396       4.476508
 H      -2.877200       1.604190       4.292170
 C      -1.062752       0.584319       4.873510
 H      -1.296821       0.641907       5.943753
 H       0.022954       0.735867       4.776967
 C      -1.428136      -0.798432       4.321675
 H      -0.862099      -1.582963       4.838783
 H      -2.493327      -0.996118       4.509260
 C      -1.165701      -0.883186       2.813406
 H      -1.437405      -1.875298       2.436724
 H      -0.082675      -0.761025       2.629725
 C      -2.237660      -1.581894      -0.282632
 H      -1.533275      -2.283789       0.184158
 C      -3.862163      -3.666329      -1.597427
 H      -4.633048      -3.091625      -2.131284
 H      -4.059618      -4.726428      -1.800371
 C      -2.480778      -3.269502      -2.135475
 H      -2.434936      -3.421464      -3.221145
 H      -1.714166      -3.919809      -1.689202
 C      -2.152289      -1.807519      -1.803026
 H      -2.877386      -1.157080      -2.306655
 H      -1.158906      -1.541110      -2.178287
 C      -3.978508      -3.385751      -0.093839
 H      -3.286656      -4.043179       0.452554
 H      -4.989054      -3.621748       0.262722
 C      -3.643543      -1.924193       0.240589
 H      -3.707747      -1.769096       1.322836
 H      -4.384190      -1.264790      -0.225232
 C      -2.301190       1.512125      -0.609308
 H      -1.881306       2.352940      -0.041601
 C      -3.835023       1.580479      -0.502083
 C      -1.841918       1.702403      -2.067723
 C      -4.347907       2.919677      -1.052016
 H      -4.272451       0.760824      -1.084702
 H      -4.160456       1.448492       0.535592
 C      -2.357197       3.042406      -2.611183
 H      -0.751504       1.662081      -2.129839
 H      -2.231731       0.890012      -2.690812
 C      -3.882690       3.148773      -2.495705
 H      -5.443326       2.946093      -0.994273
 H      -3.975162       3.734543      -0.414700
 H      -1.891727       3.861622      -2.043668
 H      -2.044085       3.161518      -3.656183
 H      -4.345964       2.393268      -3.147165
 H      -4.224224       4.128355      -2.853179

75
Rh1-A-1
SCF Energy (RM06): -1953.171947 Hartree
Rh       0.148548      -0.092977      -1.584109
Rh       2.035354      -0.873900      -0.155468
 P      -1.278100       0.380452       0.085990
 O       3.088828       0.345611      -1.346596
 C       2.532742       1.460102      -1.683635
 O       1.739324      -2.528810      -1.416197
 C       0.556887      -2.860549      -1.776941
 O       1.284672       1.678577      -1.675055
 C       3.460431       2.559026      -2.097069
 H       4.379027       2.153702      -2.529880
 H       3.723663       3.130556      -1.196445
 H       2.965059       3.224027      -2.806165
 O      -0.445733      -2.064947      -1.792324
 C       0.329213      -4.285460      -2.191758
 H       1.161365      -4.637738      -2.807596
 H      -0.614603      -4.389052      -2.730139
 H       0.293636      -4.905479      -1.287270
 C      -1.348724       2.203717       0.399327
 H      -2.200322       2.330912       1.080025
 C       4.413132       0.575194       2.767027
 H       3.758358       0.999390       3.534847
 H       4.986307       1.397884       2.323381
 H       5.101455      -0.144023       3.214828
 O       2.527850       0.533712       1.271652
 C       3.589283      -0.074068       1.698966
 O       3.884894      -1.186972       1.180390
 C      -1.647971       2.978110      -0.900874
 H      -0.824261       2.827837      -1.606031
 H      -2.557282       2.596852      -1.378114
 C      -1.795047       4.477697      -0.610049
 H      -1.983253       5.016895      -1.546811
 H      -2.673802       4.635591       0.031598
 C      -0.548942       5.033110       0.089477
 H      -0.681235       6.099101       0.312458
 H       0.311441       4.953418      -0.590909
 C      -0.250454       4.256879       1.377094
 H       0.663678       4.636185       1.850494
 H      -1.069694       4.416902       2.093073
 C      -0.099967       2.751688       1.116243
 H       0.054225       2.235777       2.068758
 H       0.785840       2.567351       0.503743
 C      -0.811838      -0.391127       1.703504
 H       0.141456       0.105910       1.924843
 C      -0.819308      -1.990177       4.181297
 H      -1.735660      -2.592833       4.106090
 H      -0.337692      -2.260049       5.129179
 C       0.100175      -2.335121       3.002299
 H       0.309403      -3.411712       2.982362
 H       1.064956      -1.821730       3.127790
 C      -0.530642      -1.905272       1.672804
 H      -1.461131      -2.458244       1.519768
 H       0.119302      -2.180822       0.830173
 C      -1.195982      -0.503220       4.185981
 H      -0.298838       0.100055       4.385925
 H      -1.908577      -0.292248       4.992784
 C      -1.798483      -0.063124       2.842866
 H      -2.031599       1.006655       2.871339
 H      -2.739726      -0.597572       2.667840
 C      -2.980806      -0.123025      -0.492172
 H      -2.962032       0.130867      -1.561678
 C      -4.132121       0.672855       0.162998
 C      -3.243701      -1.635506      -0.354680
 C      -5.477888       0.280617      -0.468457
 H      -4.152995       0.466886       1.239169
 H      -3.985514       1.748799       0.040397
 C      -4.574990      -2.012023      -1.016553
 H      -2.425626      -2.212407      -0.789946
 H      -3.300668      -1.887451       0.710266
 C      -5.736378      -1.228051      -0.399052
 H      -6.283760       0.831093       0.032708
 H      -5.479936       0.601534      -1.520152
 H      -4.516022      -1.797381      -2.093538
 H      -4.741039      -3.091848      -0.914749
 H      -5.849480      -1.527116       0.653216
 H      -6.678905      -1.474770      -0.903338

75
Rh1-A-2
SCF Energy (RM06): -1953.186037 Hartree
Rh       0.088853       0.012451      -1.712602
 O       1.830006      -2.464398      -0.757782
 C       0.715952      -2.837791      -1.253353
Rh       2.325135      -0.460657      -0.828015
 O      -0.187442      -2.063093      -1.716708
 C       0.455180      -4.316846      -1.326175
 H       0.753152      -4.671675      -2.320981
 H      -0.608460      -4.527206      -1.195603
 H       1.044717      -4.850378      -0.578227
 P      -1.128398       0.296309       0.180725
 O       2.702065       1.584114      -0.898302
 C       1.825222       2.361015      -1.402446
 O       0.669138       2.009051      -1.814753
 C       2.193057       3.812599      -1.540201
 H       2.845368       4.118420      -0.718980
 H       1.298936       4.438014      -1.570621
 H       2.743490       3.945941      -2.480052
 C      -0.885070       1.849983       1.184588
 H      -1.583151       1.690552       2.018032
 C       4.037373      -0.872055       2.777104
 H       3.418667      -1.599740       3.312746
 H       3.925048       0.096576       3.277374
 H       5.084242      -1.180287       2.805988
 O       2.310865      -0.478036       1.163865
 C       3.570152      -0.754334       1.360343
 O       4.305715      -0.893136       0.355774
 C      -1.322008       3.147279       0.476551
 H      -0.691185       3.319541      -0.399911
 H      -2.354085       3.068188       0.124032
 C      -1.220484       4.342700       1.436938
 H      -1.500750       5.258512       0.901733
 H      -1.951451       4.212047       2.247936
 C       0.180710       4.480175       2.040552
 H       0.210011       5.321463       2.744251
 H       0.900345       4.707004       1.240599
 C       0.599142       3.182700       2.738494
 H       1.619454       3.269028       3.133091
 H      -0.061475       2.999927       3.598386
 C       0.526891       1.988462       1.779006
 H       0.829076       1.073848       2.291135
 H       1.251854       2.133463       0.976436
 C      -0.981640      -1.132745       1.376652
 H       0.086394      -1.375601       1.331984
 C      -1.667014      -3.273056       3.318396
 H      -2.750081      -3.162438       3.472410
 H      -1.340035      -4.111180       3.946475
 C      -1.402776      -3.575079       1.839842
 H      -1.966174      -4.461262       1.522226
 H      -0.337539      -3.804139       1.692756
 C      -1.785422      -2.381001       0.955527
 H      -2.854814      -2.176257       1.077036
 H      -1.623263      -2.622517      -0.092724
 C      -0.963447      -1.982333       3.750108
 H       0.125525      -2.132640       3.717207
 H      -1.218359      -1.735678       4.788254
 C      -1.320053      -0.791843       2.845337
 H      -0.772110       0.085927       3.192136
 H      -2.389878      -0.564392       2.929543
 C      -2.846165       0.478051      -0.512065
 H      -2.790166       1.451825      -1.015027
 C      -3.943512       0.567327       0.568139
 C      -3.195933      -0.550643      -1.606003
 C      -5.302052       0.878672      -0.076357
 H      -4.006411      -0.383302       1.109141
 H      -3.696730       1.339682       1.303963
 C      -4.558778      -0.219053      -2.228921
 H      -2.420482      -0.549880      -2.384461
 H      -3.224080      -1.560269      -1.185834
 C      -5.658658      -0.141463      -1.163525
 H      -6.076391       0.899141       0.700458
 H      -5.266588       1.884595      -0.518649
 H      -4.490672       0.746359      -2.751039
 H      -4.808607      -0.974332      -2.984206
 H      -5.785649      -1.131836      -0.702642
 H      -6.617982       0.119246      -1.627411

82
Rh1-A
SCF Energy (RM06): -2181.836970 Hartree
Rh       0.417901      -0.410638      -1.293444
 O       1.851613      -2.131328       0.949428
 C       1.007061      -2.814800       0.285318
Rh       2.228437      -0.185765       0.390048
 O       0.273725      -2.386700      -0.663913
 C       0.882727      -4.274588       0.642643
 H       1.626907      -4.840317       0.067812
 H      -0.109134      -4.654426       0.388429
 H       1.085990      -4.428723       1.704930
 P      -1.438016       0.257558      -0.081558
 O       2.518634       1.736993      -0.304392
 C       1.846637       2.143552      -1.307850
 O       3.506664      -0.857937      -1.072130
 C       3.116236      -1.168982      -2.245351
 O       0.910654       1.508966      -1.893263
 C       2.208043       3.498125      -1.862620
 H       2.495767       4.176111      -1.055225
 H       1.378040       3.919603      -2.432934
 H       3.069550       3.385126      -2.532809
 O       1.920695      -1.085296      -2.645577
 C       4.157829      -1.705077      -3.195132
 H       5.155807      -1.356802      -2.919546
 H       3.925754      -1.410607      -4.221828
 H       4.147472      -2.801059      -3.144819
 C      -1.699469       2.079500       0.244080
 H      -2.642941       2.127106       0.802956
 C       2.447472       0.947758       4.267762
 H       1.607501       0.482677       4.793163
 H       2.299494       2.034192       4.297622
 H       3.385093       0.703015       4.771675
 O       1.371011       0.474164       2.175156
 C       2.476146       0.495717       2.834703
 O       3.546179       0.161456       2.252144
 C      -1.887902       2.914306      -1.037984
 H      -0.994323       2.827426      -1.663648
 H      -2.731600       2.535527      -1.623045
 C      -2.146447       4.390546      -0.700509
 H      -2.238370       4.965567      -1.630910
 H      -3.111117       4.475511      -0.178912
 C      -1.044302       4.978136       0.186674
 H      -1.271745       6.022758       0.434890
 H      -0.094875       4.981393      -0.368314
 C      -0.876875       4.146368       1.462111
 H      -0.061606       4.547500       2.078296
 H      -1.794619       4.216236       2.064668
 C      -0.593915       2.675430       1.133486
 H      -0.480666       2.096713       2.052256
 H       0.367522       2.599511       0.621677
 C      -1.661834      -0.570242       1.582296
 H      -0.643111      -0.548594       1.985743
 C      -2.834615      -2.018135       3.896466
 H      -3.896603      -2.126906       3.631751
 H      -2.703313      -2.486059       4.880507
 C      -1.984341      -2.734936       2.841685
 H      -2.289196      -3.785629       2.753539
 H      -0.929921      -2.734151       3.154513
 C      -2.102947      -2.044229       1.476847
 H      -3.148689      -2.085849       1.149172
 H      -1.515341      -2.576550       0.730653
 C      -2.485564      -0.527213       3.967275
 H      -1.461231      -0.412801       4.351336
 H      -3.148027      -0.013463       4.675647
 C      -2.573179       0.156250       2.592930
 H      -2.290343       1.205484       2.704280
 H      -3.610497       0.137782       2.236205
 C      -2.855234      -0.163971      -1.223378
 H      -2.717779       0.558143      -2.039313
 C      -4.259786       0.060915      -0.635896
 C      -2.726075      -1.557387      -1.870003
 C      -5.337772      -0.159338      -1.707324
 H      -4.425591      -0.637455       0.192721
 H      -4.346650       1.071994      -0.223103
 C      -3.811637      -1.759451      -2.935588
 H      -1.730276      -1.667592      -2.317513
 H      -2.815367      -2.339702      -1.109923
 C      -5.214295      -1.544324      -2.353874
 H      -6.332717      -0.031774      -1.262182
 H      -5.235052       0.613163      -2.483382
 H      -3.647654      -1.046546      -3.757131
 H      -3.725463      -2.765773      -3.364890
 H      -5.411410      -2.315618      -1.594776
 H      -5.973801      -1.667522      -3.136279

85
Rh1-B
SCF Energy (RM06): -2370.405535 Hartree
Rh       0.371840       0.071566      -0.031871
 O       2.755057      -2.009350       0.015541
 C       1.621951      -2.579546       0.050852
Rh       2.836329       0.054454      -0.036958
 O       0.487179      -1.996151       0.046079
 C       1.588139      -4.086489       0.107232
 H       1.003300      -4.472311      -0.734595
 H       1.089686      -4.404719       1.029542
 H       2.596813      -4.502337       0.075765
 P      -2.032036       0.072824       0.000721
 O       2.789116       2.121679      -0.096606
 C       1.662258       2.705151      -0.128198
 O       2.734581      -0.008975      -2.105271
 C       1.600488      -0.017706      -2.676913
 O       0.521300       2.135004      -0.119236
 C       1.645122       4.213127      -0.175231
 H       2.658881       4.613976      -0.231374
 H       1.149262       4.599417       0.722079
 H       1.067807       4.547876      -1.043220
 O       0.463131       0.004346      -2.097514
 C       1.576078      -0.027106      -4.185481
 H       2.541317      -0.340633      -4.588253
 H       1.357035       0.986576      -4.542844
 H       0.783823      -0.688254      -4.547624
 C      -2.795651       1.773298       0.042965
 H      -3.882043       1.628601       0.110779
 C       1.592760       0.256884       4.112675
 H       0.771687      -0.335335       4.525583
 H       1.428623       1.304269       4.394905
 H       2.544613      -0.073341       4.533867
 O       0.469041       0.142049       2.032076
 C       1.609112       0.156550       2.607459
 O       2.739848       0.120934       2.031557
 C      -2.508578       2.571190      -1.243551
 H      -1.425073       2.663938      -1.371241
 H      -2.898340       2.038079      -2.117583
 C      -3.143325       3.967871      -1.180206
 H      -2.894801       4.526383      -2.091921
 H      -4.238361       3.865238      -1.159865
 C      -2.689066       4.742226       0.062150
 H      -3.182277       5.722018       0.101195
 H      -1.608122       4.932873      -0.004809
 C      -2.982160       3.946453       1.339052
 H      -2.619764       4.490515       2.220922
 H      -4.070702       3.839933       1.457106
 C      -2.338097       2.554203       1.291800
 H      -2.589576       2.001729       2.203824
 H      -1.249167       2.655308       1.263863
 C      -2.668746      -0.739810       1.555613
 H      -2.032941      -0.270137       2.318904
 C      -4.102910      -2.524997       3.439378
 H      -4.788587      -3.085888       2.787239
 H      -4.273843      -2.884387       4.462280
 C      -2.659801      -2.808264       3.005203
 H      -2.461149      -3.887774       3.023805
 H      -1.964669      -2.344491       3.720873
 C      -2.379679      -2.251595       1.602827
 H      -3.029984      -2.764459       0.882772
 H      -1.347434      -2.452178       1.307017
 C      -4.429047      -1.029846       3.340584
 H      -3.824900      -0.477259       4.075145
 H      -5.481102      -0.851134       3.597560
 C      -4.136835      -0.471582       1.938810
 H      -4.363960       0.598249       1.921678
 H      -4.801402      -0.951323       1.210706
 C      -2.745055      -0.698136      -1.537582
 H      -2.381864      -0.010890      -2.314028
 C      -4.281728      -0.729970      -1.616917
 C      -2.156138      -2.079399      -1.880780
 C      -4.738764      -1.172886      -3.014854
 H      -4.666797      -1.436414      -0.871146
 H      -4.708687       0.250483      -1.380236
 C      -2.609929      -2.516662      -3.280592
 H      -1.066883      -2.046947      -1.823999
 H      -2.496162      -2.820266      -1.148247
 C      -4.139037      -2.531109      -3.399282
 H      -5.834973      -1.215235      -3.051021
 H      -4.425501      -0.416063      -3.748842
 H      -2.194281      -1.821756      -4.025527
 H      -2.200942      -3.509216      -3.510266
 H      -4.542985      -3.304086      -2.728873
 H      -4.441633      -2.805701      -4.417941
 C       6.310544      -0.710938       0.175528
 O       6.481311      -0.231861      -0.878575
 O       6.171636      -1.192885       1.231610

94
RH1-C
SCF Energy (RM06): -2430.279099 Hartree
Rh       0.117320      -0.188707       0.025186
 O       1.931420      -2.773674       0.208431
 C       0.695739      -3.059227       0.177217
Rh       2.501763      -0.785699       0.170786
 O      -0.266709      -2.225314       0.113241
 C       0.304959      -4.517042       0.211057
 H      -0.226938      -4.771986      -0.712477
 H      -0.380308      -4.695429       1.046523
 H       1.183297      -5.157136       0.313244
 P      -2.251418       0.394022      -0.073831
 O       2.940703       1.235021       0.135927
 C       1.990472       2.068172       0.024229
 O       2.512281      -0.841345      -1.903641
 C       1.444686      -0.589146      -2.543763
 O       0.751094       1.784298      -0.061155
 C       2.338996       3.536855      -0.000262
 H       3.420749       3.681322      -0.026237
 H       1.930534       4.021014       0.894123
 H       1.881021       4.012969      -0.873064
 O       0.310653      -0.306600      -2.034230
 C       1.519603      -0.589142      -4.051484
 H       2.369991      -1.180353      -4.398243
 H       1.648006       0.443745      -4.398662
 H       0.591362      -0.975766      -4.480575
 C      -2.603199       2.227237      -0.060368
 H      -3.694160       2.351950      -0.050001
 C       1.098546      -0.259922       4.241489
 H       0.136828      -0.637717       4.599324
 H       1.170048       0.798244       4.522274
 H       1.917059      -0.803369       4.718320
 O       0.112263      -0.110525       2.093778
 C       1.181743      -0.372401       2.738219
 O       2.302220      -0.689923       2.233291
 C      -2.062835       2.930431      -1.320315
 H      -0.983147       2.758610      -1.387700
 H      -2.520242       2.505515      -2.220725
 C      -2.342888       4.439688      -1.276462
 H      -1.920667       4.919302      -2.169167
 H      -3.429761       4.606013      -1.311720
 C      -1.778188       5.084749      -0.005742
 H      -2.020582       6.155091       0.018263
 H      -0.681187       5.007680      -0.017279
 C      -2.318449       4.386362       1.247234
 H      -1.878373       4.827626       2.151104
 H      -3.404665       4.548622       1.311756
 C      -2.031354       2.879102       1.215272
 H      -2.451665       2.406481       2.109870
 H      -0.949985       2.711399       1.238639
 C      -3.146267      -0.227399       1.444884
 H      -2.451521       0.075104       2.241026
 C      -5.051092      -1.618737       3.243831
 H      -5.820185      -1.996404       2.553840
 H      -5.351513      -1.928947       4.252997
 C      -3.699600      -2.240295       2.871146
 H      -3.767150      -3.336059       2.885845
 H      -2.947993      -1.958169       3.623597
 C      -3.228433      -1.764587       1.490285
 H      -3.946078      -2.109052       0.734513
 H      -2.259433      -2.203828       1.240162
 C      -5.003004      -0.088717       3.150302
 H      -4.317105       0.299906       3.917553
 H      -5.991612       0.337452       3.365048
 C      -4.521908       0.384730       1.769385
 H      -4.484272       1.478086       1.755608
 H      -5.250525       0.081197       1.008696
 C      -3.079137      -0.199964      -1.636673
 H      -2.567741       0.403413      -2.399885
 C      -4.587876       0.074345      -1.756980
 C      -2.766355      -1.669395      -1.976518
 C      -5.088089      -0.266787      -3.169024
 H      -5.125807      -0.543131      -1.026807
 H      -4.816810       1.119762      -1.522375
 C      -3.262224      -2.007662      -3.389452
 H      -1.693250      -1.850390      -1.892703
 H      -3.262658      -2.330656      -1.256855
 C      -4.760122      -1.716924      -3.546209
 H      -6.169672      -0.090767      -3.234184
 H      -4.611676       0.413101      -3.890547
 H      -2.697748      -1.409059      -4.120201
 H      -3.053823      -3.061714      -3.615350
 H      -5.326810      -2.394565      -2.890532
 H      -5.085522      -1.925412      -4.573585
 C       5.676925      -0.342949       0.627603
 O       4.951134      -1.311744       0.349977
 N       6.051256       0.626786      -0.219934
 H       6.091220      -0.212648       1.640275
 C       5.595397       0.649420      -1.600488
 H       5.139442       1.620585      -1.818736
 H       6.444195       0.497814      -2.279536
 H       4.852119      -0.131528      -1.749100
 C       6.910419       1.717333       0.208488
 H       7.820708       1.746817      -0.402101
 H       6.388477       2.675905       0.102026
 H       7.189998       1.579483       1.255626

82
Rh1
SCF Energy (RM06): -2181.841283 Hartree
Rh       0.747844      -0.062499      -0.004652
 O       2.873460      -2.367786       0.439852
 C       1.680592      -2.802092       0.472392
Rh       3.192290      -0.361523       0.066659
 O       0.623374      -2.109944       0.294961
 C       1.468681      -4.266658       0.764852
 H       0.759789      -4.692244       0.048095
 H       1.032647      -4.371331       1.765499
 H       2.412124      -4.814484       0.726558
 P      -1.639822       0.223573      -0.042952
 O       3.385388       1.662250      -0.308463
 C       2.336056       2.370437      -0.399146
 O       3.109149      -0.730067      -1.971939
 C       1.996845      -0.637929      -2.578380
 O       1.136312       1.948389      -0.303385
 C       2.496885       3.851377      -0.637725
 H       3.550889       4.121003      -0.726624
 H       2.046641       4.404625       0.193565
 H       1.965658       4.136576      -1.551778
 O       0.869153      -0.362921      -2.047358
 C       1.993458      -0.844346      -4.072831
 H       2.910557      -1.338606      -4.399543
 H       1.923504       0.132930      -4.565996
 H       1.121355      -1.432843      -4.371288
 C      -2.187220       2.002967      -0.144187
 H      -3.283489       1.998266      -0.084183
 C       1.918799       0.517702       4.118339
 H       1.078731       0.000158       4.589953
 H       1.772179       1.595241       4.262325
 H       2.856351       0.223269       4.594136
 O       0.820398       0.221812       2.043139
 C       1.949795       0.223608       2.639022
 O       3.082337       0.026252       2.099149
 C      -1.795120       2.662203      -1.480678
 H      -0.708106       2.610197      -1.599257
 H      -2.244373       2.119869      -2.319832
 C      -2.249478       4.128405      -1.526890
 H      -1.926859       4.583173      -2.472425
 H      -3.348824       4.165756      -1.516057
 C      -1.709017       4.928804      -0.336623
 H      -2.074329       5.963083      -0.376419
 H      -0.612199       4.976361      -0.399810
 C      -2.109163       4.272168       0.989348
 H      -1.687384       4.829915       1.835564
 H      -3.203268       4.311393       1.097027
 C      -1.644732       2.810891       1.052553
 H      -1.970125       2.361910       1.997352
 H      -0.551690       2.772901       1.036130
 C      -2.403255      -0.388939       1.547485
 H      -1.714910       0.028817       2.295284
 C      -4.120407      -1.837446       3.485346
 H      -4.868157      -2.325488       2.842908
 H      -4.363660      -2.112139       4.519760
 C      -2.726509      -2.351877       3.106777
 H      -2.688907      -3.446049       3.187200
 H      -1.985307      -1.954871       3.816281
 C      -2.340611      -1.921754       1.685133
 H      -3.045291      -2.374449       0.976218
 H      -1.343073      -2.286814       1.429165
 C      -4.218174      -0.318326       3.302173
 H      -3.551666       0.177629       4.023058
 H      -5.236196       0.028040       3.522321
 C      -3.821471       0.113780       1.881821
 H      -3.885535       1.202971       1.805928
 H      -4.538265      -0.299591       1.162723
 C      -2.415595      -0.574068      -1.536270
 H      -1.976529       0.015325      -2.352928
 C      -3.946566      -0.451349      -1.637144
 C      -1.971149      -2.030065      -1.773393
 C      -4.435572      -0.941322      -3.008339
 H      -4.409836      -1.059871      -0.850585
 H      -4.270222       0.582463      -1.474889
 C      -2.456364      -2.514115      -3.147180
 H      -0.884741      -2.105735      -1.703267
 H      -2.392639      -2.678967      -0.997614
 C      -3.977574      -2.377919      -3.288757
 H      -5.529858      -0.872440      -3.058765
 H      -4.038834      -0.274272      -3.787627
 H      -1.964334      -1.919480      -3.931293
 H      -2.151608      -3.557277      -3.302401
 H      -4.465967      -3.056044      -2.573450
 H      -4.298295      -2.690218      -4.290891

92
Rh10'
SCF Energy (RM06): -2450.526389 Hartree
Rh      -0.425164      -0.055159      -1.071371
 O       1.285992      -1.771511       0.958135
 C       0.621279      -2.507177       0.154279
Rh       1.326907       0.273744       0.631206
 O      -0.123967      -2.091863      -0.792000
 C       0.722661      -3.994773       0.365837
 H       1.770917      -4.284484       0.475332
 H       0.265869      -4.538812      -0.462349
 H       0.203747      -4.255505       1.295338
 P      -2.408023      -0.069152       0.013571
 O       1.214558       2.299397       0.215947
 C       0.440302       2.705116      -0.712587
 O      -0.384090       1.990533      -1.369880
 C       0.520579       4.169064      -1.058483
 H       0.512361       4.769698      -0.144102
 H      -0.307088       4.462741      -1.706573
 H       1.468699       4.360302      -1.575042
 C      -2.615376       1.218706       1.340526
 H      -3.555494       0.948389       1.837989
 C      -2.764023       2.670035       0.851757
 H      -1.867479       2.972874       0.306004
 H      -3.602055       2.755417       0.154946
 C      -2.987402       3.616882       2.040250
 H      -3.065593       4.648432       1.674572
 H      -3.948347       3.374313       2.516595
 C      -1.866053       3.502423       3.079035
 H      -2.066911       4.164531       3.930529
 H      -0.920883       3.839737       2.628493
 C      -1.703140       2.054877       3.556644
 H      -0.863621       1.974403       4.258714
 H      -2.606557       1.742816       4.100100
 C      -1.474034       1.108441       2.371955
 H      -1.354038       0.078353       2.723860
 H      -0.533568       1.393109       1.880992
 C      -2.694348      -1.695155       0.907071
 H      -1.700377      -1.949346       1.293561
 C      -4.070661      -4.156438       1.843063
 H      -5.106902      -4.001893       1.508611
 H      -4.043515      -5.125633       2.356985
 C      -3.145416      -4.173126       0.621668
 H      -3.466299      -4.942422      -0.092220
 H      -2.127719      -4.437082       0.938633
 C      -3.119557      -2.805765      -0.074000
 H      -4.127020      -2.585807      -0.449473
 H      -2.445353      -2.832377      -0.934591
 C      -3.681152      -3.032611       2.808911
 H      -2.684134      -3.240527       3.224400
 H      -4.376624      -2.997060       3.656899
 C      -3.652167      -1.661740       2.115073
 H      -3.345743      -0.904473       2.841253
 H      -4.664226      -1.400378       1.784226
 C      -3.783215       0.098118      -1.231074
 H      -3.792450      -0.885425      -1.717891
 C      -3.450009       1.125090      -2.331741
 C      -5.178269       0.336361      -0.624644
 C      -4.541573       1.138914      -3.409991
 H      -3.350410       2.126785      -1.899386
 H      -2.480183       0.879636      -2.779965
 C      -6.251872       0.358871      -1.722260
 H      -5.412301      -0.443553       0.105894
 H      -5.191872       1.292407      -0.087553
 C      -5.927914       1.392926      -2.806378
 H      -4.305346       1.901274      -4.163079
 H      -4.546392       0.168909      -3.928612
 H      -6.317122      -0.638520      -2.180838
 H      -7.231216       0.566700      -1.273093
 H      -5.950937       2.399849      -2.364301
 H      -6.694051       1.372832      -3.591618
 C       5.437257      -3.126750       0.383943
 C       4.561379      -3.723308      -0.525909
 C       3.687301      -2.924015      -1.256483
 C       3.656277      -1.533809      -1.067871
 C       4.550976      -0.919081      -0.172473
 C       5.436439      -1.741221       0.541281
 H       6.131320      -3.735537       0.956745
 H       4.562721      -4.799877      -0.669380
 H       3.003219      -3.371807      -1.970373
 H       6.141548      -1.274056       1.223141
 C       4.679720       0.558703      -0.000367
 C       3.968529       1.221391       1.037897
 C       5.573022       1.276020      -0.802063
 C       4.232487       2.591433       1.252782
 C       5.801697       2.639662      -0.592882
 H       6.107869       0.751269      -1.590656
 C       5.135161       3.288137       0.451877
 H       3.693183       3.094710       2.050644
 H       6.500824       3.180302      -1.224556
 H       5.312459       4.345305       0.636791
 O       3.075838       0.564946       1.772893
 C       2.644242      -0.796152      -1.885398
 O       1.842893       0.085967      -1.282831
 O       2.506305      -1.002450      -3.083167

92
Rh10
SCF Energy (RM06): -2450.548846 Hartree
Rh       0.618833       0.350926       1.273169
 O      -0.907551       2.576894      -0.378888
 C       0.132002       3.046313       0.182132
Rh      -1.302390       0.536569      -0.278177
 O       0.956727       2.386918       0.902329
 C       0.417532       4.514922       0.006943
 H      -0.191682       4.936847      -0.794478
 H       0.187676       5.038176       0.943085
 H       1.479535       4.665623      -0.208022
 O      -1.462391      -1.521763      -0.150640
 C      -0.806516      -2.143797       0.740332
 O       0.043282      -1.626162       1.543874
 C      -1.005938      -3.633639       0.838422
 H      -1.015979      -3.947516       1.885938
 H      -1.930174      -3.935497       0.344220
 H      -0.159913      -4.131533       0.348394
 C      -3.926547       1.024703       3.748448
 C      -2.805599       1.819542       3.517772
 C      -2.101428       1.697848       2.315639
 C      -2.476640       0.777185       1.316171
 C      -3.645894       0.008483       1.536541
 C      -4.336351       0.136498       2.755413
 H      -4.483790       1.102784       4.677665
 H      -2.471533       2.538336       4.261899
 H      -1.229692       2.327765       2.176458
 H      -5.224648      -0.471374       2.908394
 C      -4.214401      -0.944467       0.545421
 C      -4.728400      -0.498327      -0.678112
 C      -4.315635      -2.310468       0.844545
 C      -5.280671      -1.393217      -1.596181
 C      -4.867915      -3.213172      -0.063032
 H      -3.931406      -2.664121       1.797306
 C      -5.342359      -2.753802      -1.295353
 H      -5.675870      -1.006639      -2.531393
 H      -4.926345      -4.268511       0.188372
 H      -5.774390      -3.447206      -2.011676
 O      -4.808210       0.857654      -0.945127
 P       2.220362      -0.188894      -0.206022
 C       1.957576       0.099977      -2.023122
 H       2.916960      -0.198054      -2.467473
 C       1.712617       1.568848      -2.404641
 H       0.753196       1.893803      -1.992315
 H       2.487978       2.218928      -1.987194
 C       1.674963       1.722687      -3.932001
 H       1.478447       2.771191      -4.188425
 H       2.663405       1.472613      -4.343395
 C       0.614105       0.812476      -4.561947
 H       0.634779       0.904440      -5.655060
 H      -0.381944       1.141752      -4.233280
 C       0.819378      -0.649841      -4.149050
 H       0.017347      -1.278297      -4.555771
 H       1.763738      -1.021773      -4.571919
 C       0.861883      -0.799542      -2.622461
 H       1.012923      -1.848619      -2.350131
 H      -0.118347      -0.514577      -2.220113
 C       2.648285      -1.996249      -0.076531
 H       1.675439      -2.483914      -0.208714
 C       4.161995      -4.496993       0.381961
 H       5.192793      -4.145377       0.534694
 H       4.183585      -5.590726       0.467076
 C       3.263125      -3.894741       1.468426
 H       3.645795      -4.148692       2.465059
 H       2.254894      -4.326622       1.393241
 C       3.166387      -2.370656       1.324406
 H       4.162546      -1.934982       1.465783
 H       2.512861      -1.956229       2.097547
 C       3.693616      -4.084161      -1.018338
 H       2.707214      -4.527612      -1.217527
 H       4.377921      -4.476322      -1.781064
 C       3.588692      -2.557608      -1.162318
 H       3.226983      -2.314743      -2.165202
 H       4.584056      -2.112194      -1.062061
 C       3.650679       0.902924       0.259775
 H       3.301132       1.887091      -0.076122
 C       4.980947       0.599209      -0.450650
 C       3.858081       1.008647       1.784887
 C       6.009248       1.694907      -0.131800
 H       5.365238      -0.367097      -0.103082
 H       4.838040       0.521974      -1.533821
 C       4.885528       2.104174       2.101857
 H       2.907756       1.230974       2.285567
 H       4.216964       0.052940       2.180842
 C       6.215053       1.849488       1.380227
 H       6.961169       1.461050      -0.624667
 H       5.657675       2.648306      -0.551784
 H       4.480173       3.076856       1.787469
 H       5.044324       2.159440       3.186102
 H       6.667655       0.928938       1.776885
 H       6.920581       2.664282       1.585634
 C      -3.773933       1.452383      -1.699484
 O      -2.737317       0.718562      -1.876335
 O      -4.010940       2.578776      -2.109342

102
Rh11-dppb
SCF Energy (RM06): -3209.768741 Hartree
Rh      -0.797403      -0.343446       0.222591
 O       1.459685      -2.186910       1.660722
 C       0.474718      -1.914677       2.415832
Rh       1.641749      -1.287261      -0.207904
 O      -0.472169      -1.099671       2.180528
 C       0.409575      -2.649660       3.738579
 H       1.388254      -3.046031       4.018718
 H      -0.293210      -3.487245       3.645226
 H       0.035685      -1.985916       4.523496
 O       1.581753      -0.366465      -2.059185
 C       0.451001       0.014094      -2.499667
 O       0.643225      -2.889154      -1.122484
 C      -0.585286      -3.111787      -0.896731
 O      -0.646358       0.051663      -1.859476
 C       0.391696       0.442133      -3.949439
 H       1.392498       0.615795      -4.349554
 H      -0.212429       1.347690      -4.049949
 H      -0.089270      -0.351358      -4.535192
 O      -1.358622      -2.345321      -0.259809
 C      -1.151307      -4.420718      -1.405447
 H      -0.744212      -4.657901      -2.392800
 H      -2.242310      -4.381674      -1.449587
 H      -0.856931      -5.226820      -0.721715
 C       5.796309      -3.769974      -0.885288
 C       4.566074      -4.428653      -0.818506
 C       3.398083      -3.680251      -0.648022
 C       3.404046      -2.276284      -0.561127
 C       4.652042      -1.609930      -0.654393
 C       5.830738      -2.380999      -0.792407
 H       6.722462      -4.330372      -0.990326
 H       4.517691      -5.514427      -0.884415
 H       2.443834      -4.196133      -0.588140
 H       6.797256      -1.884336      -0.798223
 C       4.782578      -0.135087      -0.556665
 C       3.843654       0.652263       0.183072
 C       5.895547       0.518062      -1.121437
 C       4.184254       2.005411       0.455223
 C       6.169810       1.868312      -0.912495
 H       6.570985      -0.058583      -1.747711
 C       5.315908       2.604953      -0.082753
 H       3.501739       2.574020       1.076852
 H       7.037356       2.330649      -1.375519
 H       5.520393       3.652539       0.129004
 O       2.698129       0.213316       0.662732
 P      -3.369548      -0.045154       0.524505
 C      -4.267834       1.015410      -0.689841
 C      -3.576731       1.422833      -1.841066
 C      -4.200639       2.236368      -2.791995
 C      -5.520800       2.648336      -2.604026
 C      -6.221370       2.237823      -1.464634
 C      -5.600187       1.425026      -0.516243
 C      -4.317854      -1.614639       0.407099
 C      -4.965207      -1.996638      -0.779125
 C      -5.554473      -3.257191      -0.898596
 C      -5.508896      -4.161616       0.165297
 C      -4.862674      -3.794311       1.349614
 C      -4.267854      -2.538403       1.465975
 H      -2.548314       1.105464      -1.984718
 H      -3.649294       2.553217      -3.673608
 H      -6.005014       3.284412      -3.340128
 H      -7.251967       2.550107      -1.317451
 H      -6.157950       1.103300       0.358971
 H      -5.011731      -1.306720      -1.616201
 H      -6.055777      -3.529178      -1.824092
 H      -5.970310      -5.140927       0.073293
 H      -4.816825      -4.489847       2.183822
 H      -3.749074      -2.282907       2.386045
 P      -0.396486       1.845050       0.653834
 C       0.075707       2.795832      -0.850141
 C      -0.844027       3.565496      -1.575801
 C      -0.446944       4.230752      -2.739369
 C       0.874216       4.145072      -3.184237
 C       1.795437       3.378564      -2.464754
 C       1.394865       2.701798      -1.313778
 C       0.824202       2.430469       1.900172
 C       1.234805       3.771892       1.913396
 C       2.108535       4.235785       2.898432
 C       2.572278       3.364410       3.888077
 C       2.154382       2.031352       3.888447
 C       1.288947       1.565988       2.896875
 H      -1.873893       3.649472      -1.250120
 H      -1.172652       4.820990      -3.292836
 H       1.182122       4.668771      -4.085224
 H       2.826618       3.300411      -2.799669
 H       2.099732       2.085496      -0.775335
 H       0.881981       4.455828       1.147077
 H       2.427146       5.274731       2.891899
 H       3.254040       3.723547       4.654305
 H       2.512008       1.348574       4.654993
 H       0.976785       0.531852       2.881884
 C      -1.868089       2.832804       1.241532
 H      -2.695787       2.644821       0.552906
 H      -1.600786       3.890346       1.132486
 C      -3.917599       0.626774       2.193063
 H      -4.406057      -0.194778       2.725696
 H      -4.678904       1.401368       2.045529
 C      -2.760150       1.168119       3.047872
 H      -3.089147       1.183579       4.096024
 H      -1.914577       0.475360       2.994319
 C      -2.306429       2.587905       2.691074
 H      -1.489110       2.875368       3.363584
 H      -3.133596       3.281863       2.896250

71
Rh11-IiPr
SCF Energy (RM06): -1905.646345 Hartree
Rh       1.455035      -1.074209       0.467790
 O      -0.938537      -1.787110      -1.568525
 C       0.112730      -2.485640      -1.759108
Rh      -1.080869      -0.579649       0.134951
 O       1.220619      -2.391152      -1.145585
 C       0.010573      -3.547594      -2.833429
 H      -0.530396      -4.411501      -2.426787
 H       1.000021      -3.876665      -3.157528
 H      -0.558363      -3.173385      -3.689218
 O      -0.986037       0.499513       1.893005
 C       0.145653       0.719130       2.438329
 O      -1.471131      -2.339107       1.206076
 C      -0.518847      -2.964568       1.771753
 O       1.265712       0.225266       2.109093
 C       0.139365       1.711302       3.580820
 H       0.127133       2.724462       3.159071
 H       1.030635       1.601271       4.202381
 H      -0.761029       1.593552       4.190333
 O       0.702717      -2.649193       1.712176
 C      -0.892266      -4.211502       2.546384
 H      -1.912285      -4.143088       2.933057
 H      -0.191168      -4.380637       3.367996
 H      -0.840019      -5.076469       1.872766
 C      -5.823288       0.155358      -0.568282
 C      -5.318838      -1.141389      -0.442850
 C      -3.950456      -1.327599      -0.220468
 C      -3.062367      -0.247629      -0.101092
 C      -3.578413       1.071357      -0.202600
 C      -4.956932       1.241903      -0.455883
 H      -6.879712       0.322101      -0.764599
 H      -5.982011      -2.000349      -0.527690
 H      -3.555831      -2.336390      -0.128627
 H      -5.353870       2.245215      -0.588763
 C      -2.715024       2.270701      -0.062832
 C      -1.337716       2.223433      -0.442141
 C      -3.231578       3.483667       0.420975
 C      -0.572606       3.411287      -0.361773
 C      -2.460194       4.644504       0.509317
 H      -4.266632       3.516409       0.751850
 C      -1.122616       4.603843       0.101740
 H       0.470174       3.358429      -0.664548
 H      -2.895841       5.561854       0.896004
 H      -0.503423       5.496523       0.160496
 O      -0.756190       1.130246      -0.901675
 C       4.013966       2.059289       2.132098
 C       4.108034       0.789934       1.287108
 C       5.542554       0.278024       1.146728
 C       0.769752       1.539668      -3.618797
 C       2.052643      -0.637127      -3.799924
 C       1.373294       0.359935      -2.858270
 H       1.502472       2.034395      -4.266892
 H       0.349298       2.270499      -2.924923
 H       2.476939      -1.473101      -3.237760
 H       2.854428      -0.152989      -4.371133
 H       2.974987       2.393901       2.201034
 H       4.619712       2.868852       1.707627
 H       5.571196      -0.628944       0.532024
 H       6.197101       1.028275       0.688501
 H       0.578122      -0.118782      -2.299408
 H       3.497444       0.013068       1.744480
 H       5.946585       0.036707       2.136153
 H       4.381229       1.858913       3.144887
 H      -0.039677       1.170914      -4.258958
 H       1.322451      -1.035927      -4.513600
 C       3.303388       1.775784      -2.093959
 C       4.042898       1.900570      -0.965335
 H       3.380736       2.280286      -3.043434
 H       4.887389       2.532276      -0.739415
 C       2.437953       0.325248      -0.562542
 N       2.330491       0.818475      -1.837446
 N       3.512010       1.010799      -0.042699

91
Rh11-IMes
SCF Energy (RM06): -2367.522900 Hartree
Rh      -0.567805      -0.877827      -1.241102
 O       2.582636      -0.386574      -0.750572
 C       2.300827      -1.568010      -1.140672
Rh       1.088813       1.061507      -0.681263
 O       1.149526      -2.059828      -1.342218
 C       3.486859      -2.461042      -1.439473
 H       4.283692      -2.301967      -0.708392
 H       3.881810      -2.197223      -2.429137
 H       3.191886      -3.511139      -1.446784
 O      -0.536592       2.335569      -0.732012
 C      -1.656687       1.888264      -1.154207
 O       1.263469       1.273665      -2.765070
 C       0.656021       0.518994      -3.589430
 O      -1.962671       0.682446      -1.388291
 C      -2.715035       2.938776      -1.415006
 H      -2.823593       3.587834      -0.540438
 H      -3.674817       2.478388      -1.650704
 H      -2.395766       3.568195      -2.254606
 O      -0.131713      -0.419706      -3.285329
 C       0.945579       0.758140      -5.057012
 H       1.114735       1.820611      -5.252033
 H       0.127767       0.388964      -5.680911
 H       1.859526       0.216009      -5.331391
 C       4.409148       4.555215      -0.123280
 C       4.390929       3.761855      -1.273057
 C       3.410668       2.774832      -1.408178
 C       2.425709       2.559584      -0.429901
 C       2.431105       3.376903       0.729102
 C       3.446484       4.352326       0.862716
 H       5.175762       5.313857       0.015437
 H       5.138408       3.902190      -2.051811
 H       3.397256       2.154953      -2.300099
 H       3.499943       4.945262       1.771658
 C       1.451874       3.215450       1.832821
 C       0.838364       1.952133       2.099518
 C       1.164172       4.285490       2.701097
 C       0.102791       1.803111       3.302208
 C       0.384070       4.138103       3.847328
 H       1.568655       5.267091       2.469128
 C      -0.122952       2.871526       4.161709
 H      -0.316554       0.822942       3.510574
 H       0.184845       4.993212       4.487500
 H      -0.714050       2.722883       5.062874
 O       0.952474       0.891604       1.324660
 C       1.661852      -5.081528       0.483554
 C       0.567646      -4.217479       0.573324
 C       0.700520      -3.051772       1.345368
 C       1.877687      -2.772305       2.055381
 C       2.950009      -3.664395       1.929457
 C       2.866485      -4.816740       1.143603
 H       1.569009      -5.983360      -0.117583
 H       3.871095      -3.450175       2.466854
 C      -1.185390      -2.310225       2.704916
 C      -2.319506      -1.600653       2.530740
 H      -0.826781      -2.891413       3.539504
 H      -3.164051      -1.428852       3.179031
 C      -4.234577      -1.215175      -0.213954
 C      -5.424588      -0.650053      -0.679440
 C      -5.856178       0.614747      -0.261183
 C      -5.056575       1.319667       0.641850
 C      -3.850671       0.798534       1.123994
 C      -3.453161      -0.469692       0.683704
 H      -6.035774      -1.218839      -1.377145
 H      -5.367981       2.307657       0.972481
 C      -2.987247       1.604155       2.056239
 H      -2.921047       1.149160       3.051177
 H      -1.964600       1.681316       1.678407
 H      -3.387064       2.615417       2.178280
 C      -3.807669      -2.581867      -0.678448
 H      -2.919947      -2.515525      -1.320518
 H      -3.541110      -3.228898       0.164396
 H      -4.608788      -3.065920      -1.245522
 C      -7.153474       1.191783      -0.771612
 H      -7.172134       1.220709      -1.868107
 H      -8.011474       0.585359      -0.453649
 H      -7.307931       2.210983      -0.403311
 C      -0.713010      -4.535971      -0.147987
 H      -1.579028      -4.469065       0.519829
 H      -0.881512      -3.826017      -0.965291
 H      -0.679656      -5.546273      -0.567603
 C       1.993493      -1.563403       2.944173
 H       1.650162      -0.666366       2.419529
 H       1.385862      -1.676001       3.851903
 H       3.032634      -1.421647       3.260470
 C       4.054949      -5.730085       0.980777
 H       4.689195      -5.727826       1.873905
 H       3.744538      -6.761181       0.779828
 H       4.680999      -5.408026       0.137056
 C      -1.095753      -1.412434       0.590125
 N      -0.451906      -2.206571       1.522167
 N      -2.268820      -1.067830       1.241711

108
Rh11-SPhos
SCF Energy (RM06): -2946.899275 Hartree
Rh      -0.702609      -0.888653      -0.290632
 O       1.494030      -1.614443       1.977815
 C       0.288120      -1.674919       2.387032
Rh       1.915787      -0.957037       0.055268
 O      -0.766144      -1.411356       1.734174
 C       0.093630      -2.146933       3.814000
 H      -0.098216      -3.227411       3.810689
 H      -0.769848      -1.653406       4.266282
 H       0.988378      -1.959530       4.412366
 O       2.068068      -0.358101      -1.928875
 C       1.029939      -0.420056      -2.668798
 O       1.775257      -2.899023      -0.713590
 C       0.659146      -3.490876      -0.851353
 O      -0.173230      -0.590700      -2.302666
 C       1.275020      -0.281527      -4.156391
 H       2.064140       0.450808      -4.347646
 H       0.360678       0.007048      -4.679059
 H       1.613295      -1.247847      -4.551906
 O      -0.469021      -2.967285      -0.659697
 C       0.714900      -4.952117      -1.245564
 H       1.485373      -5.115869      -2.004917
 H      -0.253923      -5.292791      -1.618114
 H       0.983264      -5.550549      -0.365991
 C       6.650629      -1.908263       0.624167
 C       5.701095      -2.930935       0.689621
 C       4.348549      -2.620554       0.525922
 C       3.902800      -1.310226       0.280394
 C       4.864769      -0.273388       0.216819
 C       6.228888      -0.599697       0.404499
 H       7.707510      -2.121094       0.766699
 H       6.008781      -3.958506       0.875299
 H       3.612729      -3.417575       0.571837
 H       6.971110       0.193610       0.413387
 C       4.496977       1.154037       0.054931
 C       3.237513       1.649865       0.521250
 C       5.436917       2.080649      -0.436560
 C       3.109091       3.055766       0.679963
 C       5.241780       3.459187      -0.378689
 H       6.359723       1.702416      -0.868305
 C       4.079298       3.944012       0.232300
 H       2.202681       3.425822       1.145267
 H       5.991230       4.138267      -0.775845
 H       3.919757       5.014276       0.345344
 O       2.212831       0.895101       0.862721
 P      -1.320692       1.259506       0.092624
 C      -0.961103       2.563204      -1.200607
 H      -1.346180       3.508269      -0.795196
 C      -1.710310       2.274557      -2.514097
 H      -1.377994       1.308270      -2.903312
 H      -2.784702       2.185054      -2.327506
 O      -3.681242      -0.434379      -2.441463
 C      -1.445586       3.375473      -3.550817
 H      -1.960918       3.131579      -4.489643
 H      -1.875505       4.322915      -3.192120
 C       0.055148       3.569465      -3.802009
 H       0.220823       4.383662      -4.519776
 H       0.464931       2.656104      -4.257060
 C       0.796228       3.849455      -2.489706
 H       1.875959       3.941653      -2.667942
 H       0.459749       4.815606      -2.083807
 C       0.538308       2.747253      -1.455282
 H       1.052345       2.983784      -0.526870
 H       0.976242       1.809857      -1.800153
 C      -0.700739       1.934903       1.731081
 H       0.304666       1.500804       1.769341
 C      -0.591267       3.161124       4.428575
 H      -1.564738       3.662877       4.533628
 H      -0.036837       3.349523       5.357268
 C      -0.827816       1.657504       4.237330
 H      -1.423413       1.258390       5.069443
 H       0.136616       1.128425       4.255360
 C      -1.530618       1.374509       2.903162
 H      -2.515573       1.861080       2.909097
 H      -1.702110       0.304372       2.776006
 C       0.156272       3.766209       3.233169
 H       1.175996       3.357343       3.200864
 H       0.255775       4.852585       3.358212
 C      -0.549143       3.456916       1.901526
 H       0.015805       3.898669       1.075527
 H      -1.534239       3.938797       1.907498
 C      -3.163918       1.489501       0.232180
 C      -3.659016       2.788387       0.459907
 H      -2.971825       3.623187       0.518644
 C      -5.018909       3.044312       0.613201
 H      -5.361954       4.060072       0.790567
 C      -5.929838       1.989350       0.537425
 C      -5.459262       0.702510       0.297080
 C      -4.087947       0.432079       0.136739
 C      -3.739792      -0.988316      -0.164286
 C      -3.753319      -1.954270       0.859210
 C      -3.641374      -3.317425       0.561615
 C      -3.522195      -3.710117      -0.770261
 H      -3.431013      -4.767567      -1.004696
 C      -3.512554      -2.781673      -1.807858
 H      -3.410578      -3.113566      -2.833879
 C      -3.623263      -1.419971      -1.499820
 C      -3.266603      -0.756136      -3.765227
 H      -2.250013      -1.161859      -3.763428
 H      -3.283732       0.183650      -4.320409
 H      -3.955939      -1.463521      -4.243522
 H      -3.643231      -4.061230       1.349022
 H      -6.161273      -0.123586       0.221954
 H      -6.995149       2.167947       0.656125
 O      -3.902123      -1.465238       2.122157
 C      -3.685522      -2.358561       3.207487
 H      -2.708797      -2.844355       3.126872
 H      -3.714992      -1.745287       4.110611
 H      -4.474406      -3.119909       3.265685

96
Rh11
SCF Energy (RM06): -2490.597040 Hartree
Rh       0.625629      -1.326652      -0.812839
 O      -1.655045      -1.912106       1.394598
 C      -0.630476      -2.661341       1.507475
Rh      -1.824225      -0.612790      -0.223962
 O       0.419534      -2.649618       0.791937
 C      -0.690126      -3.697505       2.610098
 H      -1.194460      -3.291120       3.490917
 H      -1.273687      -4.557748       2.257927
 H       0.310343      -4.044192       2.877668
 O      -2.398627      -2.250954      -1.407807
 C      -1.563610      -2.971067      -2.037845
 O      -0.309730      -2.820071      -2.022176
 C      -2.129987      -4.126086      -2.837084
 H      -1.477587      -4.372141      -3.678937
 H      -2.194964      -5.008087      -2.187224
 H      -3.135902      -3.896150      -3.197681
 C      -6.530069       0.123140       0.681998
 C      -6.041683      -1.164359       0.445476
 C      -4.681012      -1.343768       0.180736
 C      -3.783797      -0.264661       0.128219
 C      -4.278215       1.042003       0.359433
 C      -5.652648       1.204519       0.648421
 H      -7.581013       0.284399       0.909940
 H      -6.711192      -2.022007       0.476303
 H      -4.301255      -2.344340      -0.003702
 H      -6.034726       2.194719       0.881520
 C      -3.398135       2.234746       0.372626
 C      -2.021651       2.128169       0.747727
 C      -3.919514       3.514163       0.107387
 C      -1.309209       3.328709       0.993098
 C      -3.176626       4.682157       0.278002
 H      -4.945282       3.594448      -0.242941
 C      -1.866846       4.580707       0.760396
 H      -0.295716       3.237383       1.365506
 H      -3.617033       5.650103       0.054928
 H      -1.274140       5.475141       0.940988
 O      -1.385650       0.987707       0.939613
 O      -1.745162       0.590742      -1.906497
 C      -0.688323       0.623823      -2.618784
 O       0.385000      -0.030258      -2.439725
 C      -0.712971       1.585828      -3.786992
 H      -0.459556       2.588698      -3.421298
 H       0.021206       1.299296      -4.543536
 H      -1.711426       1.632014      -4.230133
 P       2.077904       0.053897       0.269254
 C       2.257432      -0.042589       2.134284
 H       3.000543       0.717450       2.407484
 C       2.794024      -1.401065       2.627180
 H       2.124750      -2.197500       2.287219
 H       3.780770      -1.602922       2.198111
 C       2.909873      -1.435069       4.158704
 H       3.258077      -2.426391       4.477779
 H       3.676805      -0.713467       4.477841
 C       1.583492      -1.087362       4.841846
 H       1.702848      -1.092815       5.933232
 H       0.837479      -1.858169       4.598830
 C       1.072192       0.274119       4.360674
 H       0.103825       0.505740       4.824431
 H       1.773375       1.058258       4.684558
 C       0.933913       0.308548       2.834008
 H       0.576468       1.287437       2.507784
 H       0.159596      -0.393986       2.516695
 C       1.916612       1.894301      -0.081653
 H       0.831466       2.035618      -0.026128
 C       2.703645       4.670841      -0.856249
 H       3.793361       4.581431      -0.978756
 H       2.443504       5.714158      -1.077582
 C       2.013101       3.718597      -1.837526
 H       2.306695       3.950161      -2.869915
 H       0.923478       3.856183      -1.776009
 C       2.360357       2.260377      -1.511864
 H       3.446706       2.139109      -1.598429
 H       1.898567       1.585728      -2.233414
 C       2.319987       4.326384       0.586294
 H       1.254034       4.545400       0.725485
 H       2.867167       4.965231       1.292027
 C       2.581760       2.849548       0.931535
 H       2.215718       2.657772       1.944362
 H       3.663908       2.673066       0.946431
 C       3.776161      -0.519588      -0.298051
 H       3.847271      -1.506852       0.178198
 C       4.977939       0.308876       0.188015
 C       3.864566      -0.788708      -1.813423
 C       6.301437      -0.380990      -0.175560
 H       4.952323       1.301121      -0.278210
 H       4.926683       0.465918       1.271120
 C       5.190174      -1.477213      -2.166560
 H       3.015464      -1.411506      -2.121797
 H       3.786695       0.149368      -2.372788
 C       6.394162      -0.660494      -1.680598
 H       7.146992       0.238581       0.150666
 H       6.373640      -1.331154       0.374040
 H       5.215660      -2.471775      -1.696555
 H       5.250396      -1.637064      -3.251067
 H       6.421951       0.296295      -2.222987
 H       7.330306      -1.184050      -1.913868

99
Rh12
SCF Energy (RM06): -2679.133018 Hartree
Rh      -0.866930      -1.231642      -0.999159
 O       0.229661      -4.050350       0.591992
 C      -0.813798      -3.529987       1.002437
Rh       1.718433      -0.684148      -0.204365
 O      -1.433826      -2.493124       0.530581
 C      -1.511607      -4.098080       2.241932
 H      -1.178533      -5.120543       2.442060
 H      -2.600751      -4.077772       2.131812
 H      -1.257947      -3.477160       3.111501
 P      -2.180861       0.412523      -0.096490
 O       1.869862       0.339798      -1.924321
 C       0.915814       0.372060      -2.784320
 O       2.117661      -2.429454      -1.253038
 C       1.253212      -3.130394      -1.873087
 O      -0.242490      -0.095294      -2.646522
 C       1.267594       1.062032      -4.081930
 H       1.719966       2.037418      -3.877898
 H       0.380591       1.187697      -4.705016
 H       2.006818       0.460349      -4.623865
 O       0.045230      -2.831565      -2.054089
 C       1.751802      -4.442347      -2.436696
 H       2.819557      -4.398013      -2.666884
 H       1.187106      -4.720994      -3.330655
 H       1.592813      -5.214267      -1.674750
 C      -2.215578       2.048730      -1.011976
 H      -2.922369       2.688182      -0.467712
 C      -2.723586       1.934954      -2.461371
 H      -2.077369       1.245661      -3.013850
 H      -3.737611       1.520845      -2.482393
 C      -2.730441       3.306204      -3.155356
 H      -3.061222       3.190763      -4.196029
 H      -3.466718       3.957120      -2.660435
 C      -1.354340       3.980624      -3.104703
 H      -1.396270       4.968208      -3.582480
 H      -0.635313       3.379397      -3.679436
 C      -0.863726       4.102459      -1.658372
 H       0.140426       4.545633      -1.625006
 H      -1.529198       4.783942      -1.107182
 C      -0.844842       2.738059      -0.960862
 H      -0.529075       2.859634       0.072950
 H      -0.092652       2.100493      -1.428067
 C      -1.766715       0.926413       1.659824
 H      -0.677917       1.046574       1.590309
 C      -1.987363       1.456736       4.576689
 H      -3.066174       1.349040       4.764365
 H      -1.521841       1.707356       5.538876
 C      -1.439702       0.128638       4.041978
 H      -1.649402      -0.684564       4.749811
 H      -0.345683       0.198838       3.956488
 C      -2.034932      -0.206144       2.668349
 H      -3.119028      -0.342611       2.781494
 H      -1.634662      -1.146018       2.283670
 C      -1.763711       2.588409       3.566723
 H      -0.684025       2.766877       3.461606
 H      -2.203271       3.523631       3.938064
 C      -2.353004       2.250520       2.186979
 H      -2.150321       3.077481       1.499807
 H      -3.442576       2.171993       2.275217
 C      -3.996417      -0.081200      -0.209265
 H      -4.139775      -0.114434      -1.299000
 C      -5.011131       0.930367       0.355408
 C      -4.330003      -1.494839       0.301998
 C      -6.445081       0.544284      -0.038017
 H      -4.933484       0.943848       1.449683
 H      -4.797402       1.946152       0.008076
 C      -5.760918      -1.888368      -0.091848
 H      -3.608363      -2.215809      -0.084735
 H      -4.237642      -1.524367       1.394265
 C      -6.790734      -0.876201       0.423606
 H      -7.155016       1.267085       0.385102
 H      -6.544482       0.605587      -1.131863
 H      -5.828204      -1.945606      -1.188905
 H      -5.989672      -2.891952       0.290962
 H      -6.800366      -0.902904       1.523441
 H      -7.800389      -1.151017       0.091503
 C       6.482956      -0.377084       0.650145
 C       5.875837      -1.611551       0.409919
 C       4.502571      -1.662763       0.156701
 C       3.713399      -0.502231       0.128943
 C       4.322288       0.750452       0.373336
 C       5.710360       0.780694       0.640363
 H       7.546810      -0.315642       0.865216
 H       6.462261      -2.527759       0.426058
 H       4.031002      -2.619756      -0.041983
 H       6.184745       1.727540       0.881240
 C       3.560778       2.018917       0.453092
 C       2.204084       2.028799       0.888134
 C       4.194775       3.254893       0.225212
 C       1.627685       3.265883       1.256376
 C       3.578006       4.473061       0.501665
 H       5.205097       3.256682      -0.174085
 C       2.295873       4.469891       1.062355
 H       0.631924       3.252722       1.685281
 H       4.097922       5.406646       0.305929
 H       1.809724       5.404002       1.333662
 O       1.465674       0.930945       1.017202
 C       1.989681      -0.920546       2.699176
 O       1.574628      -1.655923       1.873136
 O       2.415943      -0.303978       3.588619

99
Rh13'
SCF Energy (RM06): -2679.150016 Hartree
Rh       0.957209      -0.897417      -1.247359
 O      -1.721662       0.732805      -1.492314
 C      -0.776231       1.266111      -2.149526
Rh      -1.347571      -0.884589      -0.263530
 O       0.436688       0.875584      -2.187454
 C      -1.105831       2.496085      -2.960800
 H      -0.713158       2.389879      -3.977095
 H      -0.620332       3.365990      -2.504270
 H      -2.182570       2.668228      -2.990104
 P       2.319797       0.140420       0.285677
 O      -0.774451      -2.611873       0.759887
 C       0.295051      -3.205631       0.422111
 O      -1.917620      -2.115240      -1.831761
 C      -1.147525      -2.306836      -2.824387
 O       1.189814      -2.766043      -0.374349
 C       0.523040      -4.581590       1.003786
 H       0.082655      -4.653358       2.001247
 H       1.588337      -4.819424       1.044058
 H       0.028680      -5.321451       0.361196
 O       0.041821      -1.882336      -2.907158
 C      -1.716297      -3.066088      -4.000544
 H      -2.533796      -3.719328      -3.686158
 H      -0.936394      -3.651388      -4.494739
 H      -2.112443      -2.345418      -4.727068
 C       2.735619      -0.673293       1.922576
 H       3.398011       0.041917       2.426956
 C       3.521297      -1.992403       1.784214
 H       2.930820      -2.710519       1.207943
 H       4.453965      -1.830027       1.235195
 C       3.861865      -2.581275       3.161840
 H       4.385372      -3.537223       3.029918
 H       4.561484      -1.906190       3.676749
 C       2.615462      -2.767240       4.032930
 H       2.894961      -3.160962       5.018830
 H       1.955048      -3.513073       3.567034
 C       1.856161      -1.444605       4.174215
 H       0.943378      -1.587603       4.767787
 H       2.481665      -0.724656       4.723388
 C       1.489397      -0.865188       2.802999
 H       0.949987       0.076413       2.918729
 H       0.785012      -1.530456       2.299903
 C       1.852700       1.900136       0.733402
 H       0.769321       1.808318       0.873699
 C       2.127871       4.832369       1.202010
 H       3.208389       5.001615       1.082807
 H       1.678503       5.805764       1.437767
 C       1.559707       4.282622      -0.110457
 H       1.792294       4.962574      -0.940806
 H       0.466447       4.229124      -0.043870
 C       2.117265       2.887529      -0.422287
 H       3.198500       2.976663      -0.579079
 H       1.683456       2.507500      -1.348061
 C       1.899353       3.848177       2.354025
 H       0.821276       3.763403       2.551466
 H       2.358859       4.226751       3.276340
 C       2.458637       2.451801       2.039447
 H       2.244413       1.789574       2.882055
 H       3.550358       2.511081       1.946501
 C       3.984025       0.118613      -0.582064
 H       4.234489      -0.950378      -0.560284
 C       5.117599       0.870494       0.138834
 C       3.917844       0.495128      -2.076632
 C       6.464589       0.633268      -0.559416
 H       4.900770       1.945071       0.144249
 H       5.182235       0.554995       1.185751
 C       5.273739       0.258909      -2.756725
 H       3.143889      -0.101330      -2.576900
 H       3.631062       1.544541      -2.195265
 C       6.401657       1.013723      -2.043226
 H       7.251596       1.204287      -0.050214
 H       6.733920      -0.429364      -0.469316
 H       5.498209      -0.818047      -2.746870
 H       5.216705       0.562137      -3.810070
 H       6.223412       2.095714      -2.130891
 H       7.363923       0.810101      -2.530128
 C      -3.633721       3.988142      -0.602313
 C      -2.401318       4.108538       0.042890
 C      -1.941250       3.045366       0.813947
 C      -2.691217       1.873294       0.989898
 C      -3.958193       1.756454       0.381385
 C      -4.383089       2.827888      -0.435418
 H      -4.007516       4.787781      -1.236738
 H      -1.800630       5.007725      -0.064779
 H      -0.975576       3.118603       1.303319
 H      -5.327979       2.734548      -0.962286
 C      -4.891488       0.612439       0.547599
 C      -4.485551      -0.764998       0.586782
 C      -6.266590       0.908038       0.643110
 C      -5.522909      -1.744021       0.646652
 C      -7.255168      -0.067875       0.739940
 H      -6.563518       1.953384       0.668528
 C      -6.867433      -1.413750       0.729091
 H      -5.206118      -2.784534       0.653299
 H      -8.300642       0.214860       0.825913
 H      -7.614601      -2.202576       0.793131
 O      -3.256814      -1.199042       0.634858
 C      -2.030377       0.859363       1.901778
 O      -2.375409       0.795530       3.083656
 O      -0.987240       0.241187       1.414144

99
Rh13
SCF Energy (RM06): -2679.129101 Hartree
Rh      -0.856365      -1.378348      -0.833718
 O       1.920923      -0.056210      -1.985790
 C       0.969104      -0.109998      -2.837294
Rh       1.745951      -0.788850      -0.080980
 O      -0.206547      -0.505165      -2.619777
 C       1.322187       0.345297      -4.234648
 H       1.903586       1.271160      -4.197108
 H       1.946253      -0.419583      -4.713014
 H       0.422811       0.493663      -4.835118
 O       2.139505      -2.639660      -0.824552
 C       1.267007      -3.406926      -1.361199
 O       0.077114      -3.112664      -1.626282
 C       1.754252      -4.796570      -1.699959
 H       1.236591      -5.179233      -2.583827
 H       2.835032      -4.815825      -1.860752
 H       1.514710      -5.448386      -0.851963
 C       6.555196      -0.190141       0.482323
 C       6.000642      -1.454031       0.273323
 C       4.619538      -1.583660       0.114945
 C       3.758717      -0.476437       0.143510
 C       4.321224       0.809015       0.343905
 C       5.719154       0.920234       0.522832
 H       7.625118      -0.069239       0.629267
 H       6.636042      -2.336612       0.244862
 H       4.192801      -2.567828      -0.045332
 H       6.152218       1.894041       0.730084
 C       3.530515       2.065777       0.439798
 C       2.227954       2.099861       0.961581
 C       4.090716       3.311274       0.095488
 C       1.563599       3.286302       1.250743
 C       3.419425       4.510598       0.327281
 H       5.072006       3.336997      -0.366173
 C       2.161733       4.505475       0.934055
 H       0.583270       3.243649       1.711203
 H       3.885946       5.449276       0.042770
 H       1.642261       5.435241       1.145090
 O       1.536603       0.906227       1.169175
 C       1.841418       0.072305       2.389251
 O       1.688555      -1.128993       2.021644
 O       2.150844       0.630842       3.411967
 P      -2.153045       0.396405      -0.186071
 C      -2.075825       1.914191      -1.282480
 H      -2.810186       2.623424      -0.880071
 C      -2.471062       1.614937      -2.741996
 H      -1.785062       0.869512      -3.149942
 H      -3.477317       1.184733      -2.789424
 C      -2.414463       2.886835      -3.600811
 H      -2.678037       2.643922      -4.638681
 H      -3.167467       3.604921      -3.242570
 C      -1.028547       3.540742      -3.542440
 H      -1.011860       4.457813      -4.145683
 H      -0.288324       2.857096      -3.982134
 C      -0.633562       3.847234      -2.094326
 H       0.377388       4.273572      -2.049387
 H      -1.316310       4.609080      -1.689475
 C      -0.700411       2.595637      -1.210047
 H      -0.481686       2.879730      -0.180371
 H       0.080731       1.889498      -1.508851
 C      -1.849045       1.122458       1.516570
 H      -0.849353       1.554059       1.395445
 C      -2.220253       1.857395       4.374622
 H      -3.219015       1.449460       4.591046
 H      -1.862185       2.327252       5.300042
 C      -1.284353       0.718522       3.955705
 H      -1.238234      -0.047396       4.741885
 H      -0.267284       1.114112       3.844909
 C      -1.723716       0.069848       2.634487
 H      -2.687569      -0.427754       2.785645
 H      -1.018570      -0.705638       2.333186
 C      -2.337887       2.898848       3.256804
 H      -1.358305       3.373749       3.098352
 H      -3.034480       3.697017       3.545160
 C      -2.803197       2.251940       1.944286
 H      -2.884661       3.016777       1.164835
 H      -3.808126       1.839703       2.094383
 C      -3.971322      -0.089287      -0.334002
 H      -3.975289      -0.627015      -1.294470
 C      -5.016975       1.039908      -0.446121
 C      -4.420810      -1.092095       0.745515
 C      -6.394532       0.457142      -0.800068
 H      -5.088811       1.572937       0.508225
 H      -4.736967       1.779314      -1.200298
 C      -5.792187      -1.687667       0.398818
 H      -3.669137      -1.874733       0.869294
 H      -4.499864      -0.565672       1.705862
 C      -6.849719      -0.591474       0.221724
 H      -7.132388       1.267293      -0.868729
 H      -6.339771      -0.005738      -1.796604
 H      -5.707704      -2.266901      -0.533050
 H      -6.102468      -2.392309       1.181906
 H      -7.017182      -0.097604       1.190428
 H      -7.810645      -1.027314      -0.081451
 O       0.097444      -3.959072       1.165303
 C      -0.968184      -3.394276       1.433782
 O      -1.552345      -2.433905       0.785133
 C      -1.751244      -3.792565       2.687703
 H      -1.572097      -3.046288       3.472746
 H      -2.829145      -3.812824       2.495571
 H      -1.424255      -4.768331       3.058226

100
Rh14'+K
SCF Energy (RM06): -3279.036152 Hartree
Rh      -1.012043      -1.181415      -1.079091
 O       1.498102       0.508828      -1.901892
 C       0.563770       0.599807      -2.757817
Rh       1.341380      -0.833176      -0.345570
 O      -0.576075       0.031323      -2.696465
 C       0.843806       1.448631      -3.973562
 H       1.529059       2.260689      -3.719321
 H       1.325014       0.823145      -4.736342
 H      -0.081574       1.849815      -4.392505
 O       1.906103      -2.368468      -1.678339
 C       1.014870      -3.040826      -2.303013
 O      -0.223405      -2.817365      -2.232431
 C       1.495884      -4.203191      -3.138807
 H       0.833229      -4.362911      -3.993085
 H       2.520089      -4.039869      -3.483229
 H       1.478149      -5.111977      -2.523132
 C       3.307587       4.155154      -0.723051
 C       4.015563       3.473120      -1.715892
 C       4.351014       2.134769      -1.521188
 C       3.957949       1.451769      -0.363786
 C       3.250385       2.135313       0.644539
 C       2.946546       3.490492       0.449911
 H       3.048058       5.202169      -0.854247
 H       4.311935       3.983430      -2.628462
 H       4.917318       1.596591      -2.275523
 H       2.416151       4.025463       1.233070
 C       2.888456       1.492483       1.941850
 C       1.713517       0.704834       2.055324
 C       3.700516       1.690271       3.063407
 C       1.423366       0.116753       3.304639
 C       3.391904       1.113026       4.300110
 H       4.592513       2.304689       2.961648
 C       2.245321       0.322129       4.413087
 H       0.538979      -0.506611       3.380110
 H       4.036563       1.281611       5.158309
 H       1.989363      -0.137192       5.365431
 O       0.868765       0.569358       1.033095
 C       4.346571      -0.000560      -0.230358
 O       3.442843      -0.822196       0.208724
 O       5.496587      -0.355214      -0.525191
 P      -2.236646       0.460705      -0.032004
 C      -2.065131       2.257528      -0.542435
 H      -2.769549       2.787230       0.111867
 C      -2.506157       2.539163      -1.993341
 H      -1.882180       1.964715      -2.683513
 H      -3.539878       2.217418      -2.151542
 C      -2.407982       4.036269      -2.323680
 H      -2.687406       4.195413      -3.373361
 H      -3.140538       4.586331      -1.714601
 C      -1.009684       4.596483      -2.047613
 H      -0.980737       5.672567      -2.262776
 H      -0.284676       4.116675      -2.721361
 C      -0.600295       4.324166      -0.597618
 H       0.413189       4.697963      -0.409687
 H      -1.273307       4.872733       0.078589
 C      -0.659992       2.826419      -0.274852
 H      -0.363182       2.645511       0.759402
 H       0.076646       2.290972      -0.877754
 C      -2.153884       0.475274       1.837478
 H      -1.077734       0.343227       1.987196
 C      -2.927569       0.514754       4.707989
 H      -4.018572       0.651863       4.674876
 H      -2.646468       0.462149       5.767769
 C      -2.566316      -0.790710       3.991511
 H      -3.104957      -1.635522       4.440561
 H      -1.494131      -0.993253       4.122007
 C      -2.886236      -0.713370       2.491979
 H      -3.969245      -0.589699       2.372259
 H      -2.610603      -1.648136       2.002910
 C      -2.249904       1.714132       4.036700
 H      -1.160812       1.633295       4.164770
 H      -2.558422       2.648573       4.523164
 C      -2.565408       1.787441       2.534011
 H      -2.036707       2.643258       2.107230
 H      -3.638753       1.968258       2.392889
 C      -3.978676       0.064440      -0.595636
 H      -3.944970       0.323034      -1.662032
 C      -5.085994       0.915531       0.051783
 C      -4.315929      -1.439704      -0.546236
 C      -6.449237       0.623616      -0.591911
 H      -5.139959       0.694927       1.124118
 H      -4.852896       1.981879      -0.040527
 C      -5.683680      -1.710305      -1.188467
 H      -3.539756      -2.011183      -1.073128
 H      -4.323993      -1.797846       0.488003
 C      -6.788256      -0.870572      -0.535704
 H      -7.228667       1.212505      -0.091647
 H      -6.428272       0.950620      -1.641857
 H      -5.631858      -1.467501      -2.260174
 H      -5.921494      -2.779304      -1.115540
 H      -6.900414      -1.176049       0.515114
 H      -7.751280      -1.061226      -1.026208
 O       1.043286      -2.304382       1.094996
 C      -0.136612      -2.778286       1.246719
 O      -1.147198      -2.497431       0.535932
 C      -0.340429      -3.727162       2.400233
 H      -0.576496      -3.137733       3.295064
 H      -1.175215      -4.403532       2.203661
 H       0.569646      -4.298274       2.602896
 K       3.469386      -3.363950       0.353854

99
Rh14'
SCF Energy (RM06): -2679.168248 Hartree
Rh      -1.033166       1.604967      -0.193720
 O       1.727117       1.334722       1.298665
 C       0.835532       1.847863       2.040880
Rh       1.353526       1.058227      -0.717257
 O      -0.374836       2.086110       1.719641
 C       1.262556       2.231369       3.438472
 H       2.068678       1.578354       3.780977
 H       1.642150       3.261107       3.421288
 H       0.419559       2.189817       4.132009
 O       1.678107       3.111995      -0.933581
 C       0.697427       3.917091      -0.962054
 O      -0.513107       3.593472      -0.773702
 C       0.997251       5.364335      -1.282608
 H       0.342054       6.027758      -0.711161
 H       2.043282       5.603586      -1.077271
 H       0.805093       5.537905      -2.348912
 C       3.942614      -1.772308       3.066722
 C       4.533508      -0.506553       3.113173
 C       4.666856       0.230747       1.938342
 C       4.182578      -0.254205       0.717032
 C       3.591293      -1.529799       0.663700
 C       3.492574      -2.278153       1.846561
 H       3.843979      -2.367078       3.970924
 H       4.899064      -0.105035       4.054895
 H       5.149089       1.203950       1.956296
 H       3.052867      -3.271144       1.802171
 C       3.139071      -2.137534      -0.620189
 C       1.889781      -1.769196      -1.187358
 C       3.931989      -3.101032      -1.252731
 C       1.513225      -2.372856      -2.408045
 C       3.535092      -3.704484      -2.450802
 H       4.879950      -3.378549      -0.796178
 C       2.317791      -3.330011      -3.026462
 H       0.572961      -2.067323      -2.854667
 H       4.167283      -4.450845      -2.924079
 H       1.993133      -3.782715      -3.961055
 O       1.059587      -0.946666      -0.557432
 C       4.412149       0.587979      -0.522407
 O       3.413730       0.847814      -1.296197
 O       5.573125       0.973107      -0.737301
 P      -2.001672      -0.369114       0.492662
 C      -1.557083      -1.136385       2.145389
 H      -2.185057      -2.034706       2.206762
 C      -1.919338      -0.254286       3.357326
 H      -1.374833       0.691857       3.293991
 H      -2.986255      -0.011011       3.351143
 C      -1.590226      -0.961007       4.681157
 H      -1.815150      -0.287757       5.518818
 H      -2.248331      -1.835467       4.793391
 C      -0.131974      -1.425717       4.740019
 H       0.060580      -1.957969       5.680757
 H       0.531982      -0.548916       4.728143
 C       0.195914      -2.315500       3.537948
 H       1.246184      -2.626658       3.568466
 H      -0.410242      -3.232766       3.589460
 C      -0.087506      -1.589052       2.217609
 H       0.160411      -2.227466       1.367638
 H       0.572981      -0.723810       2.122277
 C      -1.940705      -1.792273      -0.723383
 H      -0.897190      -1.725316      -1.048043
 C      -2.741684      -4.060793      -2.473391
 H      -3.799798      -4.217346      -2.215914
 H      -2.487755      -4.806439      -3.238027
 C      -2.566162      -2.642810      -3.027393
 H      -3.230883      -2.482888      -3.886668
 H      -1.538214      -2.521751      -3.395976
 C      -2.845804      -1.581551      -1.953676
 H      -3.898204      -1.657933      -1.654436
 H      -2.697502      -0.583083      -2.366278
 C      -1.883949      -4.269170      -1.220715
 H      -0.820844      -4.219000      -1.497138
 H      -2.056245      -5.269227      -0.801763
 C      -2.165324      -3.204561      -0.148216
 H      -1.512712      -3.390364       0.708347
 H      -3.198897      -3.307620       0.206671
 C      -3.783086       0.141678       0.779524
 H      -3.704886       0.777610       1.671162
 C      -4.757129      -1.001665       1.113548
 C      -4.338311       1.056158      -0.330780
 C      -6.145502      -0.453605       1.474659
 H      -4.849557      -1.670795       0.250297
 H      -4.369459      -1.605158       1.941685
 C      -5.728147       1.588350       0.044380
 H      -3.647441       1.894208      -0.493476
 H      -4.401783       0.513006      -1.279062
 C      -6.699993       0.445849       0.363503
 H      -6.833091      -1.285990       1.672628
 H      -6.072126       0.126411       2.406371
 H      -5.638078       2.241162       0.925326
 H      -6.120737       2.208223      -0.772002
 H      -6.858273      -0.156794      -0.543143
 H      -7.679511       0.848044       0.652155
 O       0.778563       0.900902      -2.702545
 C      -0.454422       0.977976      -2.998368
 O      -1.414443       1.239913      -2.202417
 C      -0.828072       0.696341      -4.435074
 H      -1.024753      -0.377816      -4.541193
 H      -1.735292       1.237936      -4.714156
 H      -0.008747       0.960436      -5.108209

100
Rh14+K
SCF Energy (RM06): -3278.995672 Hartree
Rh      -0.895372      -0.806569      -1.269982
 O       1.075815      -2.305904       0.806079
 C       0.015209      -2.974893       0.541417
Rh       1.448060      -0.518922      -0.213517
 O      -0.920823      -2.632781      -0.238789
 C      -0.106768      -4.326841       1.208922
 H      -1.097671      -4.434129       1.660118
 H       0.660978      -4.460928       1.973897
 H      -0.006248      -5.114832       0.451852
 O       1.611011       1.095575      -1.499590
 C       0.634117       1.482220      -2.217424
 O      -0.520782       0.956483      -2.291322
 C       0.871704       2.721373      -3.050052
 H       1.848875       2.670223      -3.538653
 H       0.878965       3.595431      -2.390356
 H       0.085042       2.843233      -3.797421
 C       6.104050      -0.452254       1.399199
 C       5.285907      -1.563978       1.605071
 C       3.942298      -1.512486       1.210286
 C       3.368238      -0.384404       0.595092
 C       4.174687       0.778615       0.540428
 C       5.533118       0.719411       0.900351
 H       7.154436      -0.475296       1.676652
 H       5.679895      -2.460588       2.080108
 H       3.294785      -2.350473       1.462721
 H       6.134014       1.623380       0.826851
 C       3.598101       2.119830       0.252505
 C       2.630339       2.653543       1.119719
 C       4.040851       2.919667      -0.807235
 C       2.091718       3.920727       0.907885
 C       3.512358       4.192104      -1.026600
 H       4.801189       2.524259      -1.475878
 C       2.523777       4.690001      -0.174049
 H       1.356957       4.302748       1.609615
 H       3.865955       4.789821      -1.862197
 H       2.102115       5.678106      -0.336624
 O       2.322334       2.007277       2.308962
 P      -2.372847       0.126238       0.198991
 C      -2.122531      -0.245490       2.023873
 H      -1.032504      -0.222530       2.108705
 C      -2.681151       0.773600       3.036688
 H      -3.778838       0.768668       3.011824
 H      -2.362652       1.790678       2.795944
 C      -2.194294       0.422091       4.452517
 H      -2.599145       1.144209       5.174072
 H      -1.100714       0.518862       4.473191
 C      -2.584708      -1.004948       4.856463
 H      -2.174406      -1.245984       5.845845
 H      -3.679653      -1.069096       4.943313
 C      -2.110141      -2.026945       3.815971
 H      -2.460618      -3.032816       4.082711
 H      -1.011551      -2.063583       3.808381
 C      -2.609962      -1.654893       2.413709
 H      -2.280908      -2.397774       1.685339
 H      -3.708072      -1.674877       2.416400
 C      -2.660447       1.971804       0.103873
 H      -3.428585       2.187602       0.858830
 C      -2.202300       4.729405      -0.932327
 H      -1.429998       4.557669      -1.696680
 H      -2.414973       5.806409      -0.930916
 C      -1.664586       4.284543       0.431058
 H      -0.742697       4.827603       0.672968
 H      -2.397618       4.539957       1.211024
 C      -1.394019       2.775265       0.460090
 H      -0.603334       2.530858      -0.251853
 H      -1.005548       2.479984       1.436337
 C      -3.459974       3.936087      -1.298606
 H      -4.261644       4.184321      -0.587087
 H      -3.821081       4.225466      -2.294323
 C      -3.209233       2.421367      -1.265199
 H      -4.145506       1.905488      -1.490491
 H      -2.489729       2.147730      -2.043331
 C      -4.013700      -0.681116      -0.215260
 H      -3.902593      -1.679045       0.227288
 C      -5.255088      -0.032292       0.421082
 C      -4.210545      -0.915240      -1.727348
 C      -6.514538      -0.865145       0.138908
 H      -5.395234       0.978567       0.018205
 H      -5.115501       0.074142       1.501602
 C      -5.471745      -1.749590      -1.989579
 H      -3.326061      -1.422449      -2.137364
 H      -4.296854       0.039938      -2.256984
 C      -6.711878      -1.099102      -1.363718
 H      -7.393817      -0.366551       0.566878
 H      -6.422262      -1.836765       0.646296
 H      -5.334595      -2.753319      -1.560408
 H      -5.613739      -1.882109      -3.069931
 H      -6.899545      -0.134055      -1.857389
 H      -7.598378      -1.722171      -1.538387
 C       1.418183       0.943424       2.350000
 O       0.756127       0.718796       1.268247
 O       1.297508       0.406325       3.442417
 O       2.176531      -1.719437      -1.768552
 C       1.437291      -1.978853      -2.790449
 O       0.213025      -1.723867      -2.872745
 C       2.111415      -2.687222      -3.944876
 H       3.195108      -2.544831      -3.925252
 H       1.711869      -2.318006      -4.893398
 H       1.887948      -3.761240      -3.893926
 K       3.400811      -3.777600      -0.671447

99
Rh14
SCF Energy (RM06): -2679.152093 Hartree
Rh      -0.910334      -1.109248      -1.142410
 O       1.055439      -2.450667       1.016883
 C      -0.090509      -3.002846       0.966312
Rh       1.517657      -0.886090      -0.258140
 O      -1.065390      -2.692322       0.211054
 C      -0.311379      -4.140758       1.939182
 H      -0.393166      -3.732048       2.953218
 H       0.544252      -4.822990       1.925284
 H      -1.226869      -4.687105       1.702863
 O       1.745743       0.585362      -1.698058
 C       0.794415       0.872055      -2.493020
 O      -0.377088       0.379392      -2.505469
 C       1.115901       1.920334      -3.536605
 H       1.843717       1.512675      -4.248454
 H       1.577110       2.788867      -3.056505
 H       0.218954       2.225693      -4.078719
 C       6.261778      -1.084006       0.917107
 C       5.468697      -2.230243       0.823920
 C       4.110762      -2.110415       0.516609
 C       3.494192      -0.864918       0.300772
 C       4.301223       0.290982       0.421400
 C       5.672930       0.163471       0.715162
 H       7.321508      -1.158026       1.148033
 H       5.906159      -3.214029       0.983984
 H       3.506509      -3.009451       0.430127
 H       6.276940       1.065088       0.795946
 C       3.785374       1.682466       0.248630
 C       2.962563       2.286750       1.210739
 C       4.182105       2.460325      -0.846941
 C       2.541371       3.608961       1.079335
 C       3.762001       3.783178      -0.996179
 H       4.825375       2.008439      -1.597225
 C       2.936667       4.360909      -0.028343
 H       1.912059       4.037795       1.853430
 H       4.082288       4.360497      -1.859215
 H       2.607350       5.391375      -0.128269
 O       2.636913       1.614459       2.377318
 P      -2.204224       0.246687       0.158731
 C      -1.929955       0.163356       2.015852
 H      -0.842213       0.075699       2.068820
 C      -2.335130       1.389214       2.858424
 H      -3.427955       1.494936       2.872559
 H      -1.933446       2.314955       2.439462
 C      -1.817496       1.230732       4.297716
 H      -2.113154       2.101850       4.897582
 H      -0.719411       1.211333       4.272496
 C      -2.325581      -0.061269       4.949183
 H      -1.894649      -0.176007       5.952597
 H      -3.416485       0.003314       5.078386
 C      -1.995713      -1.281827       4.081092
 H      -2.413511      -2.193379       4.529123
 H      -0.905847      -1.408937       4.035719
 C      -2.531702      -1.104100       2.653481
 H      -2.303315      -1.985118       2.050873
 H      -3.626235      -1.014889       2.693161
 C      -2.250266       2.075301      -0.225080
 H      -2.958270       2.512800       0.491712
 C      -1.454283       4.562107      -1.656465
 H      -0.732466       4.183460      -2.394836
 H      -1.523660       5.647377      -1.807582
 C      -0.938983       4.246284      -0.248707
 H       0.054424       4.685696      -0.099878
 H      -1.606655       4.707872       0.494526
 C      -0.874172       2.733813      -0.005253
 H      -0.146940       2.283470      -0.684279
 H      -0.493947       2.524296       0.996181
 C      -2.815613       3.901593      -1.896761
 H      -3.559092       4.356904      -1.225432
 H      -3.158819       4.091717      -2.922369
 C      -2.770000       2.387658      -1.641722
 H      -3.772832       1.975685      -1.781292
 H      -2.115221       1.905538      -2.374532
 C      -3.958030      -0.377604      -0.072097
 H      -3.963895      -1.293794       0.532628
 C      -5.071909       0.535993       0.467399
 C      -4.249752      -0.826135      -1.518402
 C      -6.444860      -0.143468       0.352650
 H      -5.088944       1.476092      -0.098485
 H      -4.875468       0.798914       1.511692
 C      -5.623885      -1.502448      -1.616480
 H      -3.459921      -1.513254      -1.851130
 H      -4.223978       0.033060      -2.198512
 C      -6.735697      -0.588703      -1.085639
 H      -7.228692       0.538172       0.707756
 H      -6.465585      -1.022564       1.013569
 H      -5.609641      -2.432525      -1.028864
 H      -5.827359      -1.786902      -2.657027
 H      -6.809331       0.299846      -1.730204
 H      -7.706137      -1.098941      -1.137255
 C       1.684795       0.585287       2.292929
 O       1.059723       0.534418       1.171657
 O       1.522781      -0.064498       3.316096
 O       2.060252      -2.271325      -1.689936
 C       1.207420      -2.760884      -2.500122
 O      -0.025598      -2.496029      -2.515284
 C       1.749177      -3.709515      -3.547130
 H       2.627315      -4.243464      -3.175133
 H       2.051750      -3.128406      -4.427516
 H       0.980316      -4.421790      -3.857044

100
Rh15'+K
SCF Energy (RM06): -3279.027750 Hartree
Rh       1.135223      -1.313921      -0.731475
 O      -0.791239      -2.095865       1.711207
 C       0.321129      -2.720325       1.721574
Rh      -1.261210      -0.804625       0.161185
 O       1.278857      -2.601851       0.896095
 C       0.498684      -3.726587       2.836941
 H       0.115093      -3.322475       3.777966
 H      -0.081014      -4.627685       2.600496
 H       1.548297      -4.005128       2.949588
 O      -1.882402      -2.431794      -1.051416
 C      -1.055461      -3.132431      -1.733201
 O       0.185698      -2.941794      -1.764748
 C      -1.646649      -4.232919      -2.585901
 H      -1.884260      -3.824872      -3.577338
 H      -0.926916      -5.044124      -2.720893
 H      -2.568133      -4.619680      -2.143096
 C      -5.856947      -0.482302       1.724902
 C      -5.310865      -1.720139       1.373660
 C      -3.979872      -1.783475       0.945997
 C      -3.182660      -0.632075       0.813880
 C      -3.740695       0.624312       1.157751
 C      -5.070201       0.665997       1.636416
 H      -6.878370      -0.411460       2.089513
 H      -5.905266      -2.627996       1.449989
 H      -3.551832      -2.748886       0.688589
 H      -5.487744       1.612021       1.968448
 C      -2.969192       1.883463       1.055864
 C      -1.548455       1.887041       1.212479
 C      -3.626528       3.115384       0.878962
 C      -0.901355       3.139869       1.347584
 C      -2.958744       4.337076       0.935574
 H      -4.697086       3.114279       0.693348
 C      -1.585690       4.341298       1.208797
 H       0.161302       3.132037       1.557512
 H      -3.501628       5.266288       0.787269
 H      -1.044496       5.280660       1.298248
 O      -0.803191       0.798126       1.300609
 C      -6.679432       1.391232      -0.922101
 O      -7.432369       1.971011      -0.248378
 O      -5.948492       0.824712      -1.643133
 O      -1.519467       0.398774      -1.525854
 C      -0.556685       0.514666      -2.370664
 O       0.564944      -0.062995      -2.320009
 C      -0.796970       1.468576      -3.517353
 H      -0.486130       2.472360      -3.201925
 H      -0.202732       1.183709      -4.388507
 H      -1.856815       1.515525      -3.782808
 P       2.596109       0.213525       0.123603
 C       3.043812       0.156741       1.944049
 H       3.743422       0.986712       2.104841
 C       3.772479      -1.138120       2.356254
 H       3.139466      -1.999536       2.122020
 H       4.701089      -1.253821       1.788476
 C       4.112289      -1.134474       3.854495
 H       4.596907      -2.082849       4.121425
 H       4.844273      -0.338069       4.055710
 C       2.871661      -0.902860       4.722688
 H       3.147325      -0.880045       5.785072
 H       2.175075      -1.743965       4.591619
 C       2.169468       0.396900       4.318541
 H       1.260577       0.544526       4.917270
 H       2.832457       1.248335       4.534604
 C       1.808482       0.394344       2.828440
 H       1.318352       1.331343       2.556983
 H       1.065641      -0.381940       2.629436
 C       2.224779       2.025116      -0.215437
 H       1.147252       2.074657      -0.023474
 C       2.666674       4.848485      -1.087037
 H       3.736295       4.850068      -1.344158
 H       2.292417       5.862954      -1.276084
 C       1.943253       3.829445      -1.972592
 H       2.085572       4.071304      -3.034011
 H       0.862012       3.875756      -1.775636
 C       2.451280       2.409639      -1.691412
 H       3.523794       2.378617      -1.915785
 H       1.961816       1.691108      -2.349306
 C       2.495610       4.490292       0.392288
 H       1.439742       4.616868       0.662758
 H       3.067691       5.182366       1.023953
 C       2.927323       3.046523       0.703948
 H       2.710475       2.836065       1.755122
 H       4.013817       2.963088       0.580687
 C       4.232928      -0.233175      -0.682729
 H       4.452002      -1.203901      -0.218013
 C       5.418111       0.698728      -0.374607
 C       4.124421      -0.517774      -2.194152
 C       6.728711       0.117284      -0.925712
 H       5.242516       1.680177      -0.830678
 H       5.509569       0.862487       0.704775
 C       5.440197      -1.096758      -2.732325
 H       3.298314      -1.217083      -2.375264
 H       3.885919       0.400395      -2.740507
 C       6.626508      -0.173439      -2.427878
 H       7.556190       0.810357      -0.725846
 H       6.960080      -0.815940      -0.391407
 H       5.618384      -2.078081      -2.267769
 H       5.357091      -1.267605      -3.813563
 H       6.492874       0.774671      -2.969676
 H       7.560553      -0.618640      -2.793999
 K      -3.858452      -0.903852      -2.073152

99
Rh15'
SCF Energy (RM06): -2679.169792 Hartree
Rh       0.668433      -1.413385      -0.464009
 O      -1.369216      -1.498495       2.032535
 C      -0.358043      -2.260935       2.172963
Rh      -1.676536      -0.480120       0.241318
 O       0.611051      -2.417705       1.366327
 C      -0.327870      -3.091584       3.438712
 H      -0.765721      -2.537801       4.273291
 H      -0.929997      -3.996052       3.283161
 H       0.692200      -3.395637       3.683705
 O      -2.445965      -2.254596      -0.577674
 C      -1.706689      -3.129267      -1.129599
 O      -0.453413      -3.053947      -1.251653
 C      -2.396314      -4.375309      -1.643861
 H      -1.911561      -4.734065      -2.555763
 H      -2.313526      -5.163830      -0.885048
 H      -3.456520      -4.190316      -1.832368
 C      -6.207299       0.649901       1.533136
 C      -5.790089      -0.683152       1.482463
 C      -4.478502      -0.977494       1.100941
 C      -3.563982       0.026933       0.747761
 C      -3.983717       1.377434       0.796054
 C      -5.307421       1.660885       1.203996
 H      -7.217499       0.903301       1.845915
 H      -6.476977      -1.485581       1.745708
 H      -4.155231      -2.013276       1.055495
 H      -5.627034       2.695615       1.294675
 C      -3.070432       2.504727       0.493189
 C      -1.663723       2.391416       0.729019
 C      -3.575916       3.743108       0.058021
 C      -0.887271       3.575543       0.672890
 C      -2.778492       4.880652      -0.069492
 H      -4.632778       3.815823      -0.185613
 C      -1.425555       4.795203       0.277855
 H       0.158989       3.496464       0.943540
 H      -3.208857       5.816450      -0.415539
 H      -0.785831       5.673892       0.227013
 O      -1.049382       1.268788       1.053147
 C      -3.633659      -1.236851      -3.071906
 O      -4.572553      -0.751714      -2.575008
 O      -2.741535      -1.737310      -3.642036
 O      -1.746393       0.414436      -1.623541
 C      -0.771698       0.272907      -2.435372
 O       0.287343      -0.401548      -2.258672
 C      -0.884921       1.033826      -3.738350
 H      -0.414959       2.016778      -3.609360
 H      -0.360487       0.508658      -4.540391
 H      -1.930949       1.191335      -4.012182
 P       2.285823       0.053720       0.183796
 C       2.680168       0.265098       2.005468
 H       3.473966       1.021023       2.059257
 C       3.227040      -1.015247       2.667257
 H       2.498436      -1.822943       2.546801
 H       4.150964      -1.336749       2.175510
 C       3.517034      -0.793470       4.159581
 H       3.868615      -1.732198       4.607865
 H       4.337430      -0.067541       4.263148
 C       2.288986      -0.268038       4.910127
 H       2.532260      -0.094333       5.966553
 H       1.496286      -1.030150       4.886648
 C       1.768679       1.016039       4.256885
 H       0.867422       1.371426       4.774516
 H       2.526357       1.807436       4.361936
 C       1.457660       0.797411       2.771607
 H       1.095645       1.723057       2.319307
 H       0.630820       0.090964       2.666732
 C       2.148700       1.815779      -0.461427
 H       1.082724       2.023374      -0.315446
 C       2.948500       4.374699      -1.781574
 H       4.013001       4.202148      -1.999577
 H       2.706858       5.379586      -2.151672
 C       2.113809       3.313762      -2.505577
 H       2.296739       3.352187      -3.587578
 H       1.044656       3.523308      -2.353989
 C       2.437759       1.912317      -1.972523
 H       3.500694       1.713584      -2.154430
 H       1.868132       1.155334      -2.512618
 C       2.716671       4.299599      -0.269315
 H       1.682488       4.599963      -0.059271
 H       3.364220       5.015065       0.254503
 C       2.958880       2.888928       0.296092
 H       2.701932       2.890742       1.359342
 H       4.028506       2.656813       0.228965
 C       3.884008      -0.698982      -0.458517
 H       3.975776      -1.593738       0.172146
 C       5.163284       0.131947      -0.259233
 C       3.783003      -1.225479      -1.903873
 C       6.409339      -0.681365      -0.641117
 H       5.118480       1.031622      -0.884575
 H       5.245763       0.471386       0.779220
 C       5.032553      -2.035624      -2.275600
 H       2.881645      -1.843441      -2.002187
 H       3.672343      -0.393276      -2.606877
 C       6.313402      -1.215711      -2.075385
 H       7.308897      -0.063208      -0.523125
 H       6.512352      -1.527590       0.054124
 H       5.078447      -2.936243      -1.645113
 H       4.958690      -2.379689      -3.315559
 H       6.310158      -0.367176      -2.775664
 H       7.196544      -1.821499      -2.316159

100
Rh15+K
SCF Energy (RM06): -3279.033787 Hartree
Rh      -1.005900      -1.355545       0.718761
 O       0.964848      -2.203460      -1.645659
 C      -0.186997      -2.745238      -1.731875
Rh       1.405475      -0.865733      -0.129270
 O      -1.177827      -2.573676      -0.957562
 C      -0.377482      -3.690733      -2.897132
 H       0.353950      -4.504328      -2.835641
 H      -1.386009      -4.108122      -2.902821
 H      -0.197334      -3.156176      -3.836044
 P      -2.388777       0.277332      -0.063051
 O       1.617828       0.378397       1.552091
 C       0.682396       0.396334       2.435248
 O       1.996673      -2.414711       1.193134
 C       1.148740      -3.170441       1.783536
 O      -0.428795      -0.199914       2.370022
 C       0.936029       1.238821       3.665292
 H       0.595440       2.261855       3.469491
 H       0.371779       0.848472       4.515054
 H       1.999549       1.278580       3.917602
 O      -0.098465      -3.051779       1.688725
 C       1.720385      -4.248291       2.676383
 H       1.989854      -3.802617       3.642887
 H       0.985062      -5.035956       2.855271
 H       2.626504      -4.674370       2.236472
 C      -2.960303       0.205877      -1.841419
 H      -3.621243       1.071657      -1.980826
 C      -1.768287       0.339625      -2.806249
 H      -1.072794      -0.484142      -2.627926
 H      -1.198118       1.244934      -2.594471
 C      -2.221488       0.329062      -4.270834
 H      -1.344713       0.404608      -4.927909
 H      -2.842231       1.216000      -4.468322
 C      -3.026850      -0.932671      -4.596370
 H      -3.372016      -0.913136      -5.638286
 H      -2.374741      -1.812313      -4.492410
 C      -4.216591      -1.072487      -3.641550
 H      -4.769628      -1.997740      -3.850352
 H      -4.915802      -0.240612      -3.813836
 C      -3.774041      -1.061374      -2.170674
 H      -4.661198      -1.123371      -1.535901
 H      -3.161262      -1.943650      -1.961289
 C      -3.935197       0.096844       0.990211
 H      -3.619363       0.518523       1.952520
 C      -6.671537      -0.692876       1.818788
 H      -7.059173      -1.155806       0.899148
 H      -7.473116      -0.752794       2.566143
 C      -6.317613       0.771435       1.534734
 H      -7.197020       1.312673       1.162410
 H      -6.019477       1.259060       2.474628
 C      -5.167882       0.891023       0.522885
 H      -5.506484       0.516799      -0.451151
 H      -4.910669       1.945336       0.384015
 C      -5.439994      -1.473634       2.293443
 H      -5.104440      -1.066518       3.258954
 H      -5.696984      -2.527017       2.464604
 C      -4.290738      -1.376394       1.281110
 H      -3.401297      -1.894647       1.664814
 H      -4.580192      -1.893000       0.359433
 C      -1.850662       2.065159       0.211091
 H      -0.773506       2.021332       0.013992
 C      -2.468094       3.121978      -0.728803
 C      -2.053974       2.505063       1.676033
 C      -1.903040       4.526190      -0.451239
 H      -3.556299       3.144256      -0.594586
 H      -2.285501       2.867606      -1.776611
 C      -1.424766       3.879510       1.934128
 H      -1.644516       1.761039       2.361397
 H      -3.128573       2.579445       1.886114
 C      -2.047804       4.936951       1.017326
 H      -2.402673       5.253364      -1.104665
 H      -0.838467       4.542911      -0.713963
 H      -0.342217       3.827762       1.752484
 H      -1.559856       4.156461       2.987970
 H      -3.113784       5.044040       1.267084
 H      -1.582054       5.917013       1.183210
 C       6.015084      -0.793422      -1.694797
 C       5.430538      -1.977028      -1.235022
 C       4.099147      -1.956204      -0.806800
 C       3.335490      -0.773711      -0.787229
 C       3.924663       0.422788      -1.265353
 C       5.262640       0.378688      -1.722643
 H       7.041078      -0.785784      -2.053863
 H       5.995613      -2.906599      -1.224585
 H       3.642377      -2.878868      -0.458709
 H       5.716162       1.274481      -2.136020
 C       3.177572       1.699544      -1.338169
 C       1.752389       1.722275      -1.457297
 C       3.869570       2.928012      -1.387547
 C       1.135715       2.958836      -1.775083
 C       3.234987       4.141429      -1.632726
 H       4.943731       2.926094      -1.226840
 C       1.853898       4.143241      -1.861451
 H       0.065256       2.950102      -1.941515
 H       3.806898       5.064780      -1.655006
 H       1.333439       5.070909      -2.089120
 O       0.961939       0.667941      -1.357066
 C       3.302538       2.649890       1.666630
 O       4.215959       1.926299       1.811408
 O       2.430754       3.418599       1.589549
 K       4.029623      -0.879526       2.086265

99
Rh15
SCF Energy (RM06): -2679.168327 Hartree
Rh       0.829171      -1.590496      -0.104642
 O      -1.458659      -0.742999       2.019718
 C      -0.466590      -1.342466       2.552909
Rh      -1.669933      -0.824592      -0.042467
 O       0.569483      -1.785834       1.968010
 C      -0.553986      -1.554841       4.048479
 H      -1.185627      -2.430685       4.244910
 H       0.433267      -1.734707       4.479076
 H      -1.022398      -0.692262       4.530012
 P       2.182721       0.232525       0.023737
 O      -1.626562      -1.052886      -2.111399
 C      -0.519437      -1.263878      -2.707902
 O      -2.077906      -2.864500       0.241275
 C      -1.211384      -3.766557       0.018756
 O       0.620965      -1.454407      -2.181473
 C      -0.567585      -1.313142      -4.220635
 H       0.183932      -0.635430      -4.637704
 H      -0.323258      -2.327010      -4.558969
 H      -1.555672      -1.038588      -4.594726
 O      -0.004292      -3.555584      -0.286226
 C      -1.668794      -5.201618       0.171922
 H      -2.726681      -5.305305      -0.083028
 H      -1.066462      -5.868732      -0.450147
 H      -1.540260      -5.503866       1.219150
 C       2.404623       1.110581       1.660288
 H       3.110637       1.929368       1.467606
 C       1.073351       1.722595       2.125065
 H       0.341277       0.927463       2.278203
 H       0.650332       2.358333       1.349400
 C       1.236487       2.522560       3.421581
 H       0.263107       2.928429       3.727700
 H       1.895835       3.384574       3.239113
 C       1.834162       1.654752       4.533986
 H       1.984948       2.245357       5.447126
 H       1.123035       0.855082       4.786090
 C       3.157958       1.028124       4.081166
 H       3.557994       0.371863       4.865401
 H       3.899427       1.826952       3.930002
 C       3.005997       0.233426       2.774338
 H       3.987025      -0.146725       2.477768
 H       2.358884      -0.634161       2.937240
 C       3.890972      -0.405908      -0.438248
 H       3.809551      -0.552017      -1.522554
 C       6.674405      -1.394158      -0.140649
 H       6.831374      -1.299960       0.944203
 H       7.604665      -1.796970      -0.561637
 C       6.379908      -0.009390      -0.728583
 H       7.202935       0.683032      -0.508579
 H       6.316663      -0.088867      -1.823944
 C       5.059940       0.564331      -0.191484
 H       5.164224       0.756084       0.883760
 H       4.859626       1.529678      -0.666373
 C       5.510308      -2.358565      -0.397981
 H       5.410890      -2.522644      -1.481396
 H       5.717275      -3.337400       0.053888
 C       4.188487      -1.801684       0.148137
 H       3.361084      -2.481547      -0.095495
 H       4.243784      -1.755622       1.241716
 C       1.852613       1.620327      -1.211827
 H       0.756163       1.640210      -1.243620
 C       2.351416       3.029065      -0.831168
 C       2.370237       1.252822      -2.618826
 C       1.922823       4.066720      -1.880689
 H       3.446133       3.032741      -0.755904
 H       1.968029       3.334295       0.145472
 C       1.949481       2.290591      -3.668498
 H       2.008108       0.260824      -2.901422
 H       3.467103       1.210336      -2.603727
 C       2.420142       3.696522      -3.281744
 H       2.294179       5.058515      -1.590642
 H       0.825280       4.131448      -1.893309
 H       0.858378       2.286358      -3.762858
 H       2.358452       2.007669      -4.648061
 H       3.519989       3.728059      -3.293735
 H       2.073692       4.434114      -4.017584
 C      -6.454590      -0.079895       0.215271
 C      -5.949992      -1.291294      -0.262715
 C      -4.565962      -1.474521      -0.335593
 C      -3.659804      -0.479710       0.063279
 C      -4.168069       0.747264       0.553270
 C      -5.569480       0.922501       0.606199
 H      -7.526946       0.093715       0.266077
 H      -6.625121      -2.083407      -0.581724
 H      -4.173662      -2.418395      -0.702669
 H      -5.976653       1.878301       0.924053
 C      -3.298492       1.892446       0.921960
 C      -2.014257       2.073375       0.318909
 C      -3.769560       2.900321       1.785041
 C      -1.391987       3.340812       0.450288
 C      -3.092186       4.102321       1.985254
 H      -4.706414       2.737508       2.311027
 C      -1.910673       4.334948       1.271736
 H      -0.466492       3.501119      -0.092983
 H      -3.490951       4.849884       2.665512
 H      -1.383176       5.281320       1.369853
 O      -1.387396       1.155928      -0.393468
 C      -2.476000       1.556240      -2.931069
 O      -3.587213       1.409073      -2.601124
 O      -1.407286       1.770289      -3.356444

100
Rh16
SCF Energy (RM06): -2679.625548 Hartree
Rh       1.056566      -1.609078      -0.039877
 O      -1.708246      -1.217301       1.414730
 C      -0.814520      -1.644028       2.210669
Rh      -1.301494      -1.124762      -0.606987
 O       0.397598      -1.901230       1.912141
 C      -1.238732      -1.887216       3.637828
 H      -2.053168      -1.212471       3.911580
 H      -1.604665      -2.918224       3.725209
 H      -0.396878      -1.763871       4.322637
 O      -1.637882      -3.179793      -0.661269
 C      -0.662179      -3.991499      -0.594973
 O       0.544199      -3.650557      -0.415619
 C      -0.964332      -5.459600      -0.778766
 H      -0.321515      -6.065963      -0.134804
 H      -2.014833      -5.673007      -0.568603
 H      -0.755516      -5.735391      -1.819984
 C      -3.944590       2.202866       2.822055
 C      -4.559118       0.971326       3.056359
 C      -4.713666       0.072968       2.004153
 C      -4.225466       0.389087       0.727725
 C      -3.598041       1.625632       0.478661
 C      -3.483162       2.525511       1.544874
 H      -3.830017       2.917243       3.632037
 H      -4.919888       0.713879       4.047386
 H      -5.184204      -0.890099       2.182501
 H      -3.020821       3.491022       1.363925
 C      -3.143678       2.029977      -0.882080
 C      -1.878751       1.604336      -1.363561
 C      -3.952477       2.858393      -1.668172
 C      -1.490259       2.018511      -2.656595
 C      -3.546129       3.268593      -2.940613
 H      -4.913555       3.181397      -1.274581
 C      -2.307727       2.841200      -3.429731
 H      -0.535176       1.673376      -3.036142
 H      -4.186326       3.911276      -3.538189
 H      -1.976982       3.149352      -4.419013
 O      -1.059148       0.893881      -0.592594
 C      -4.396496      -0.610673      -0.357347
 O      -3.520997      -0.999408      -1.124545
 O      -5.619532      -1.143894      -0.497424
 P       2.022820       0.428257       0.461868
 C       1.571362       1.338475       2.036942
 H       2.194718       2.241557       2.009113
 C       1.942962       0.578859       3.326867
 H       1.401637      -0.370558       3.360726
 H       3.010618       0.340072       3.340069
 C       1.615945       1.411896       4.575584
 H       1.850252       0.826270       5.474065
 H       2.268358       2.297337       4.596154
 C       0.154568       1.869705       4.596408
 H      -0.037953       2.489956       5.481414
 H      -0.502413       0.990990       4.673494
 C      -0.185080       2.636048       3.315230
 H      -1.238057       2.940037       3.319450
 H       0.412772       3.559073       3.274987
 C       0.099759       1.788851       2.069409
 H      -0.153699       2.342103       1.163655
 H      -0.555109       0.914468       2.059605
 C       1.951853       1.722024      -0.887944
 H       0.910490       1.616422      -1.207881
 C       2.732540       3.822251      -2.841902
 H       3.788002       4.015178      -2.599220
 H       2.471300       4.488680      -3.674082
 C       2.574868       2.356354      -3.259373
 H       3.243525       2.123060      -4.098328
 H       1.549250       2.188308      -3.615807
 C       2.864965       1.405094      -2.089691
 H       3.914757       1.523228      -1.795527
 H       2.732296       0.370468      -2.407229
 C       1.869324       4.138351      -1.615909
 H       0.807499       4.049138      -1.887764
 H       2.028783       5.175320      -1.293079
 C       2.160535       3.184212      -0.446557
 H       1.504269       3.442559       0.387936
 H       3.192522       3.329459      -0.102434
 C       3.799333      -0.064819       0.791695
 H       3.721098      -0.611574       1.740328
 C       4.769654       1.109536       1.013560
 C       4.353487      -1.081809      -0.227148
 C       6.161311       0.603087       1.418924
 H       4.855563       1.696079       0.091669
 H       4.381568       1.785074       1.783668
 C       5.748335      -1.566699       0.191547
 H       3.671783      -1.939975      -0.300717
 H       4.407300      -0.635681      -1.225030
 C       6.715114      -0.394079       0.394493
 H       6.845029       1.453753       1.534666
 H       6.093920       0.112896       2.401188
 H       5.665228      -2.131772       1.131684
 H       6.140097      -2.260395      -0.563278
 H       6.865429       0.120720      -0.565958
 H       7.697988      -0.762581       0.714565
 O      -0.747611      -1.134038      -2.595085
 C       0.484390      -1.241820      -2.889736
 O       1.441935      -1.429096      -2.070193
 C       0.855493      -1.096542      -4.344478
 H       1.056516      -0.037441      -4.548274
 H       1.759728      -1.665726      -4.573023
 H       0.032985      -1.418090      -4.987822
 H      -6.245951      -0.692601       0.102352

100
Rh17'
SCF Energy (RM06): -2679.602800 Hartree
Rh       1.617632      -1.485404      -0.571740
 O      -0.659233      -2.276582       1.439115
 C       0.479287      -2.717705       1.810752
Rh      -0.796864      -1.021208      -0.209670
 O       1.595718      -2.485053       1.246827
 C       0.490120      -3.571332       3.053393
 H       0.193551      -2.959093       3.912719
 H      -0.241004      -4.379922       2.954257
 H       1.482916      -3.988104       3.231912
 O      -1.236977      -2.593454      -1.378173
 C      -0.322906      -3.426401      -1.751633
 O       0.894527      -3.316499      -1.474267
 C      -0.801883      -4.570258      -2.604487
 H      -0.119476      -5.418476      -2.516594
 H      -1.815775      -4.868728      -2.327219
 H      -0.815094      -4.241382      -3.651092
 C      -7.437235       0.246815       1.572315
 C      -7.176388      -1.050670       1.120581
 C      -6.016246      -1.307305       0.388240
 C      -5.116571      -0.279203       0.107184
 C      -5.370066       1.033333       0.559521
 C      -6.546096       1.279730       1.287276
 H      -8.341713       0.457031       2.136767
 H      -7.874140      -1.855559       1.335136
 H      -5.799380      -2.307463       0.027607
 H      -6.774997       2.288174       1.618240
 C      -4.408968       2.088220       0.204647
 C      -3.497462       1.813302      -0.840909
 C      -4.362292       3.352561       0.813039
 C      -2.591647       2.788475      -1.272445
 C      -3.456691       4.324024       0.389534
 H      -5.036344       3.574715       1.635192
 C      -2.574386       4.040762      -0.660175
 H      -1.900785       2.532279      -2.068165
 H      -3.434579       5.293984       0.877839
 H      -1.861828       4.791459      -0.992183
 O      -3.518132       0.618972      -1.474989
 C      -3.793305      -0.552847      -0.591956
 O      -2.823395      -0.703020       0.315752
 O      -3.927358      -1.617304      -1.487564
 P       2.403489       0.442326       0.376440
 C       1.310372       1.202368       1.680054
 H       1.674354       2.225371       1.824238
 C       1.344129       0.514230       3.054677
 H       1.033179      -0.530811       2.959330
 H       2.363989       0.510197       3.450788
 C       0.415450       1.238427       4.041655
 H       0.432836       0.717280       5.006700
 H       0.805591       2.250886       4.218402
 C      -1.021484       1.335168       3.515388
 H      -1.648853       1.891996       4.221924
 H      -1.447741       0.324596       3.438893
 C      -1.070114       1.999021       2.135934
 H      -2.085433       1.987939       1.732060
 H      -0.758487       3.050127       2.210155
 C      -0.128370       1.298515       1.155594
 H      -0.186656       1.747789       0.164237
 H      -0.528400       0.244435       1.125991
 C       2.609711       1.806481      -0.882089
 H       1.667985       1.755730      -1.441528
 C       3.856166       3.936647      -2.523411
 H       4.831149       4.079460      -2.034888
 H       3.815306       4.641452      -3.363473
 C       3.756134       2.493841      -3.030880
 H       4.588610       2.267350      -3.709193
 H       2.829988       2.372986      -3.610325
 C       3.752926       1.495819      -1.866271
 H       4.709947       1.564507      -1.335378
 H       3.659982       0.473731      -2.244581
 C       2.739898       4.244089      -1.519278
 H       1.768653       4.200117      -2.033821
 H       2.845378       5.263966      -1.128534
 C       2.723860       3.247309      -0.349499
 H       1.880786       3.488641       0.304568
 H       3.638171       3.359912       0.244132
 C       3.996995       0.044493       1.234118
 H       3.652842      -0.540802       2.097647
 C       4.787964       1.251967       1.761907
 C       4.890290      -0.895947       0.401198
 C       5.993835       0.780379       2.587366
 H       5.141722       1.851440       0.914515
 H       4.142939       1.899273       2.367236
 C       6.092443      -1.361019       1.234087
 H       4.303866      -1.759906       0.059935
 H       5.249612      -0.378271      -0.494847
 C       6.889067      -0.168244       1.779732
 H       6.569991       1.648625       2.931137
 H       5.631705       0.261422       3.486688
 H       5.731613      -1.971890       2.074438
 H       6.739264      -2.005335       0.625446
 H       7.330107       0.384360       0.937190
 H       7.723226      -0.521231       2.399030
 O      -0.704024       0.140458      -1.916989
 C       0.305016       0.028601      -2.687853
 O       1.377272      -0.608297      -2.432965
 C       0.215594       0.750219      -4.008263
 H       0.239883       1.830764      -3.826158
 H       1.048988       0.479527      -4.658755
 H      -0.735240       0.516812      -4.496848
 H      -3.039136      -2.015660      -1.562139

100
Rh17
SCF Energy (RM06): -2679.602450 Hartree
Rh       1.031333      -1.598651       0.262135
 O      -1.933043      -1.180070       1.268853
 C      -1.105251      -1.261987       2.233352
Rh      -1.300909      -1.435010      -0.677969
 O       0.153674      -1.420072       2.137761
 C      -1.691701      -1.181538       3.620632
 H      -2.554823      -0.511322       3.627005
 H      -2.035923      -2.180680       3.916354
 H      -0.943274      -0.845699       4.341139
 O      -1.413573      -3.428958      -0.423791
 C      -0.464914      -4.147125       0.044989
 O       0.645869      -3.694226       0.421341
 C      -0.716283      -5.631735       0.103386
 H      -1.786020      -5.849247       0.136052
 H      -0.294001      -6.093766      -0.797513
 H      -0.216307      -6.064283       0.973797
 C      -5.286073       1.101191       2.395083
 C      -5.584303      -0.164584       1.880432
 C      -5.028429      -0.562831       0.665273
 C      -4.192231       0.296936      -0.043725
 C      -3.903385       1.580705       0.453063
 C      -4.449556       1.963950       1.689341
 H      -5.700470       1.414527       3.349333
 H      -6.233394      -0.840242       2.430402
 H      -5.221232      -1.553109       0.265596
 H      -4.208322       2.936268       2.107295
 C      -3.016898       2.458901      -0.324553
 C      -2.142991       1.871707      -1.260424
 C      -2.999236       3.854785      -0.191215
 C      -1.307451       2.653281      -2.056137
 C      -2.138468       4.640665      -0.955460
 H      -3.678724       4.331447       0.508319
 C      -1.296859       4.038970      -1.895221
 H      -0.675685       2.166125      -2.790146
 H      -2.140205       5.719805      -0.834240
 H      -0.644586       4.648388      -2.512633
 O      -2.141520       0.514561      -1.430744
 C      -3.600893      -0.182186      -1.357644
 O      -3.299579      -1.448200      -1.477649
 O      -4.322815       0.352017      -2.406930
 P       1.982716       0.494025       0.272886
 C       1.418482       1.729910       1.550178
 H       2.009902       2.636324       1.366608
 C       1.680959       1.282639       3.001960
 H       1.181008       0.327082       3.183000
 H       2.749290       1.124646       3.166028
 C       1.173676       2.329745       4.004282
 H       1.349112       1.968493       5.025842
 H       1.759507       3.253699       3.889491
 C      -0.309656       2.647139       3.793695
 H      -0.642257       3.413145       4.505938
 H      -0.906414       1.745345       3.993408
 C      -0.563418       3.107092       2.356027
 H      -1.631087       3.290706       2.193737
 H      -0.046690       4.062017       2.180386
 C      -0.067183       2.071349       1.339930
 H      -0.227849       2.445205       0.328767
 H      -0.667873       1.160504       1.430713
 C       2.034421       1.410047      -1.372577
 H       1.056831       1.191285      -1.817548
 C       3.222696       2.976503      -3.619659
 H       4.231753       3.195115      -3.240641
 H       3.149880       3.432439      -4.615242
 C       3.038617       1.458666      -3.704620
 H       3.804145       1.011374      -4.351442
 H       2.063388       1.230548      -4.159034
 C       3.115628       0.828192      -2.309270
 H       4.107366       1.046624      -1.895256
 H       3.021593      -0.257250      -2.373477
 C       2.176692       3.586884      -2.682730
 H       1.187095       3.450774      -3.134820
 H       2.331782       4.668682      -2.581531
 C       2.186137       2.942757      -1.286025
 H       1.382365       3.380337      -0.688475
 H       3.128786       3.191678      -0.784766
 C       3.779197       0.095473       0.647778
 H       4.139029      -0.322281      -0.299646
 C       3.951438      -1.029130       1.691883
 C       4.655193       1.319163       0.976300
 C       5.430742      -1.405263       1.855641
 H       3.545134      -0.725285       2.661930
 H       3.387740      -1.917079       1.374497
 C       6.126271       0.914871       1.150674
 H       4.572292       2.066582       0.182009
 H       4.302892       1.795716       1.898744
 C       6.287269      -0.183872       2.206682
 H       5.529238      -2.179371       2.627129
 H       5.795846      -1.843293       0.915112
 H       6.515584       0.550966       0.188589
 H       6.720068       1.797533       1.420141
 H       5.976746       0.206874       3.186934
 H       7.341877      -0.472705       2.298907
 O      -0.462417      -1.718458      -2.550011
 C       0.791191      -1.923261      -2.649896
 O       1.633257      -1.952814      -1.694493
 C       1.335606      -2.111163      -4.044290
 H       1.495555      -1.123003      -4.492925
 H       2.291600      -2.638550      -4.019516
 H       0.620021      -2.654078      -4.667072
 H      -4.015112      -0.135992      -3.195535

100
Rh18'
SCF Energy (RM06): -2679.607702 Hartree
Rh      -1.794409       1.172552      -0.019020
Rh       0.435565       2.055416       0.593909
 P      -1.616142      -1.136423      -0.260780
 O      -0.419658       3.907281       0.800716
 C      -1.635970       4.103281       0.472234
 O      -2.152839       1.063517       2.022991
 C      -1.213758       1.282301       2.852659
 O      -2.422639       3.198047       0.070055
 C      -2.144883       5.520578       0.538586
 H      -1.599438       6.095005       1.291053
 H      -3.215662       5.534580       0.755746
 H      -1.986523       5.995471      -0.437831
 O      -0.014162       1.608894       2.559418
 C      -1.524303       1.115067       4.317608
 H      -2.595529       0.981948       4.478060
 H      -1.166611       1.984733       4.877329
 H      -0.992950       0.233843       4.695470
 C      -3.405626      -1.489489      -0.712092
 H      -3.953802      -1.175770       0.186443
 C      -3.754036      -2.963361      -0.988373
 H      -3.242669      -3.288543      -1.902406
 H      -3.406061      -3.609378      -0.175873
 C      -5.267003      -3.136863      -1.183048
 H      -5.494519      -4.192042      -1.380716
 H      -5.784479      -2.868277      -0.250575
 C      -5.782584      -2.255314      -2.325903
 H      -6.869772      -2.360896      -2.430840
 H      -5.336609      -2.596835      -3.271497
 C      -5.411871      -0.786227      -2.096092
 H      -5.733900      -0.171864      -2.946418
 H      -5.948457      -0.412339      -1.211742
 C      -3.903735      -0.602282      -1.872095
 H      -3.696769       0.455111      -1.670376
 H      -3.360734      -0.858055      -2.791779
 C      -1.317472      -2.260138       1.202683
 H      -1.350357      -3.269345       0.775907
 C      -0.750021      -3.068647       4.001486
 H      -0.691159      -2.102315       4.523618
 H      -0.574637      -3.847026       4.754774
 C      -2.145782      -3.226380       3.388694
 H      -2.916456      -3.138135       4.164976
 H      -2.240155      -4.234997       2.960717
 C      -2.410328      -2.189695       2.286455
 H      -2.436290      -1.185434       2.718022
 H      -3.397362      -2.374978       1.852291
 C       0.334045      -3.119045       2.920330
 H       0.352125      -4.118595       2.462809
 H       1.324503      -2.952356       3.358798
 C       0.075526      -2.074323       1.827617
 H       0.852929      -2.137861       1.059831
 H       0.126927      -1.077252       2.284414
 C      -0.609197      -1.857162      -1.673191
 H      -1.246370      -1.653747      -2.545277
 C      -0.380886      -3.382120      -1.588331
 C       0.748340      -1.177923      -1.918496
 C       0.247603      -3.905511      -2.889452
 H       0.300886      -3.591631      -0.754184
 H      -1.307731      -3.923021      -1.386831
 C       1.365797      -1.667405      -3.233748
 H       0.650414      -0.096501      -1.923997
 H       1.424796      -1.411132      -1.092661
 C       1.561946      -3.186944      -3.215799
 H       0.413453      -4.987181      -2.804930
 H      -0.464293      -3.757082      -3.714438
 H       0.706968      -1.391004      -4.070615
 H       2.323548      -1.160400      -3.400497
 H       2.309075      -3.438516      -2.448582
 H       1.960629      -3.538647      -4.175987
 O       0.704929       2.455376      -1.408826
 C      -0.172117       2.096996      -2.259571
 O      -1.273682       1.514314      -2.000529
 C       0.155110       2.366216      -3.706102
 H       1.054044       1.801217      -3.977446
 H       0.378804       3.429098      -3.844143
 H      -0.670803       2.074760      -4.357309
 C       3.728075       1.938499      -1.594399
 C       3.683079       0.943202      -0.620523
 C       4.241251      -0.326745      -0.863781
 C       4.844071      -0.572797      -2.107316
 C       4.875376       0.420872      -3.084246
 C       4.321147       1.680008      -2.830323
 H       3.279493       2.899417      -1.376641
 H       5.302596      -1.535569      -2.308555
 H       5.343563       0.215405      -4.042907
 H       4.355404       2.455193      -3.590671
 C       4.188098      -1.315504       0.219416
 C       4.423866      -2.689405       0.047769
 C       3.904396      -0.852685       1.519801
 C       4.411565      -3.562862       1.132635
 H       4.610179      -3.076868      -0.948923
 C       3.910583      -1.716467       2.615127
 C       4.168901      -3.072752       2.420423
 H       4.590879      -4.622214       0.975668
 H       3.696130      -1.317518       3.601703
 H       4.161596      -3.747572       3.271310
 O       3.610439       0.468898       1.758890
 C       2.978875       1.191864       0.689989
 O       2.640150       2.387259       1.024184
 O       1.587956       0.361580       0.512068
 H       1.438826      -0.073441       1.371909

100
Rh18
SCF Energy (RM06): -2679.608859 Hartree
Rh       1.758388      -1.212678      -0.406317
Rh      -0.696390      -1.536345      -0.492242
 P       2.165869       0.895284       0.406820
 O      -0.318489      -3.456762      -1.168180
 C       0.862436      -3.879375      -1.382713
 O       1.674233      -2.005720       1.511600
 C       0.548420      -2.330827       2.014594
 O       1.907715      -3.198503      -1.175667
 C       1.011121      -5.267394      -1.954573
 H       0.140987      -5.883915      -1.717813
 H       1.921662      -5.740729      -1.578136
 H       1.094719      -5.190600      -3.045924
 O      -0.586096      -2.235218       1.447204
 C       0.563832      -2.837944       3.434563
 H       1.482672      -3.395167       3.633846
 H      -0.309066      -3.463586       3.633461
 H       0.534156      -1.975773       4.112234
 C       4.037625       0.870508       0.396122
 H       4.378794       1.879988       0.655764
 C       4.557807       0.528712      -1.015859
 H       4.199360      -0.472117      -1.298882
 H       4.151120       1.221041      -1.760040
 C       6.090355       0.544381      -1.061177
 H       6.433200       0.280726      -2.069715
 H       6.445611       1.565662      -0.860162
 C       6.685816      -0.414665      -0.024457
 H       7.781844      -0.364988      -0.042378
 H       6.409694      -1.446337      -0.289132
 C       6.161800      -0.098203       1.380644
 H       6.556836      -0.818803       2.107913
 H       6.524282       0.893827       1.687163
 C       4.627420      -0.105528       1.431810
 H       4.296997       0.157324       2.441931
 H       4.258661      -1.119850       1.230369
 C       1.729241       1.229207       2.180109
 H       2.207747       0.382134       2.689096
 C       0.608334       2.482234       4.615481
 H       0.070086       3.355176       4.217853
 H       0.473683       2.495542       5.704656
 C       0.004131       1.207164       4.014718
 H      -1.070698       1.154276       4.232327
 H       0.467303       0.328688       4.488069
 C       0.227581       1.141637       2.498106
 H      -0.300199       1.974260       2.023203
 H      -0.206749       0.235098       2.078324
 C       2.095793       2.608076       4.264054
 H       2.654181       1.796222       4.752668
 H       2.502385       3.550917       4.651708
 C       2.329871       2.528566       2.747711
 H       3.402299       2.593750       2.535483
 H       1.852666       3.388060       2.260429
 C       1.724468       2.317162      -0.717780
 H       1.806817       1.849998      -1.707524
 C       2.673585       3.531861      -0.699626
 C       0.270437       2.788815      -0.547880
 C       2.293308       4.509670      -1.823426
 H       2.604497       4.039939       0.269747
 H       3.716043       3.229490      -0.830185
 C      -0.114420       3.744312      -1.684355
 H      -0.412894       1.939437      -0.502452
 H       0.181170       3.322578       0.407512
 C       0.827904       4.952524      -1.734924
 H       2.958457       5.382155      -1.791941
 H       2.464192       4.015965      -2.791450
 H      -0.069203       3.201143      -2.640577
 H      -1.153608       4.073169      -1.558103
 H       0.687907       5.551287      -0.822933
 H       0.577166       5.603104      -2.582685
 O      -0.644573      -0.821982      -2.426664
 C       0.465099      -0.440982      -2.923875
 O       1.602085      -0.503307      -2.354926
 C       0.421733       0.114426      -4.325148
 H      -0.457563       0.752460      -4.450431
 H       0.337151      -0.716302      -5.036589
 H       1.330014       0.677478      -4.548478
 C      -2.972944       1.586194      -1.967150
 C      -3.618529       0.929652      -0.917315
 C      -5.002106       1.091861      -0.708556
 C      -5.712557       1.948816      -1.566306
 C      -5.065280       2.602295      -2.612007
 C      -3.693278       2.422159      -2.818539
 H      -1.911717       1.425290      -2.106665
 H      -6.772742       2.117002      -1.407553
 H      -5.632033       3.260657      -3.264461
 H      -3.188904       2.934067      -3.632929
 C      -5.619245       0.381320       0.418375
 C      -7.005789       0.268034       0.614910
 C      -4.766279      -0.189583       1.383271
 C      -7.524507      -0.365362       1.740681
 H      -7.684071       0.677388      -0.127135
 C      -5.278585      -0.815590       2.521204
 C      -6.657436      -0.900700       2.700334
 H      -8.599789      -0.443478       1.870393
 H      -4.586433      -1.232447       3.246570
 H      -7.054989      -1.395384       3.581917
 O      -3.405904      -0.106175       1.274272
 C      -2.833543      -0.016920      -0.034072
 O      -2.983008      -1.417334      -0.578955
 O      -1.535672       0.240649       0.070716
 H      -3.175699      -1.333309      -1.532392

100
Rh19'
SCF Energy (RM06): -2679.617971 Hartree
Rh      -1.749586      -1.148208       0.013910
Rh       0.459365      -1.988700      -0.626502
 O      -0.382784      -3.899718      -0.891028
 C      -1.589484      -4.087716      -0.547083
 O      -2.142717      -0.936505      -2.012503
 C      -1.205198      -1.129684      -2.855243
 O      -2.364643      -3.181944      -0.106984
 C      -2.133773      -5.494161      -0.631236
 H      -1.584187      -6.080362      -1.371628
 H      -3.199031      -5.482784      -0.876188
 H      -2.015700      -5.977068       0.347015
 O      -0.021592      -1.511530      -2.583531
 C      -1.523574      -0.834050      -4.299120
 H      -2.545395      -1.143155      -4.535566
 H      -0.816345      -1.333198      -4.964852
 H      -1.452179       0.248814      -4.459588
 O       0.804267      -2.385303       1.360732
 C      -0.026351      -1.971357       2.226806
 O      -1.167616      -1.454045       1.986576
 C       0.395989      -2.063966       3.671348
 H       0.989653      -1.173369       3.913688
 H       1.026520      -2.941951       3.832184
 H      -0.471798      -2.093217       4.334176
 C       3.948043      -2.151228       1.511005
 C       3.930920      -1.177036       0.505653
 C       4.330707       0.150006       0.775566
 C       4.763717       0.465669       2.073523
 C       4.782171      -0.508190       3.067299
 C       4.374841      -1.820525       2.790933
 H       3.614895      -3.153630       1.272129
 H       5.086891       1.473031       2.310995
 H       5.117383      -0.244505       4.066346
 H       4.392015      -2.573809       3.572768
 C       4.220021       1.130336      -0.302168
 C       4.366229       2.519155      -0.132760
 C       3.903487       0.666908      -1.589455
 C       4.210182       3.393787      -1.202677
 H       4.586116       2.916912       0.851701
 C       3.761411       1.528627      -2.675746
 C       3.913337       2.898484      -2.479109
 H       4.317367       4.462501      -1.044387
 H       3.514133       1.117140      -3.648924
 H       3.790089       3.579006      -3.315994
 O       3.688392      -0.669786      -1.844052
 C       3.431171      -1.540091      -0.824071
 O       2.909250      -2.612437      -1.118348
 O       1.382100      -0.257115      -0.340172
 H       1.268484       0.247927      -1.156317
 P      -1.577441       1.147521       0.294091
 C      -3.367643       1.503917       0.752526
 H      -3.416565       2.541091       1.103272
 C      -3.826782       0.581498       1.902763
 H      -3.802551      -0.462684       1.558087
 H      -3.141235       0.638152       2.753791
 C      -5.257298       0.914923       2.341700
 H      -5.559914       0.246078       3.157383
 H      -5.284181       1.939231       2.741354
 C      -6.231382       0.798999       1.164195
 H      -7.246483       1.075259       1.476276
 H      -6.273530      -0.250610       0.836925
 C      -5.779432       1.674810      -0.009288
 H      -6.452019       1.542616      -0.866364
 H      -5.843999       2.732684       0.284292
 C      -4.336615       1.367593      -0.437827
 H      -4.056298       2.046534      -1.248812
 H      -4.279259       0.347806      -0.840867
 C      -1.323620       2.252892      -1.194388
 H      -2.121363       1.917206      -1.868111
 C      -0.212855       4.420015      -2.903165
 H       0.619228       4.784808      -2.282965
 H      -0.214611       5.021661      -3.820822
 C       0.017596       2.942846      -3.232582
 H       0.977415       2.806177      -3.745835
 H      -0.766226       2.598622      -3.923097
 C      -0.007501       2.070553      -1.969937
 H       0.846623       2.333421      -1.338283
 H       0.102879       1.026528      -2.268537
 C      -1.530085       4.601657      -2.142365
 H      -2.368047       4.316773      -2.795126
 H      -1.679411       5.655436      -1.874885
 C      -1.567581       3.741479      -0.871198
 H      -2.529596       3.873764      -0.366490
 H      -0.793167       4.092655      -0.179609
 C      -0.589887       1.760171       1.772552
 H      -0.545811       0.860431       2.398578
 C      -1.256597       2.875344       2.605329
 C       0.860470       2.156174       1.430878
 C      -0.445631       3.147611       3.882055
 H      -1.319402       3.794520       2.010301
 H      -2.276665       2.608268       2.890885
 C       1.666476       2.427382       2.707771
 H       1.323199       1.357337       0.849403
 H       0.854879       3.066119       0.817151
 C       1.010874       3.507965       3.572967
 H      -0.927015       3.950015       4.455915
 H      -0.469394       2.247695       4.514393
 H       1.749780       1.495106       3.286253
 H       2.688857       2.720368       2.438088
 H       1.037853       4.465757       3.032455
 H       1.573322       3.653187       4.504506

100
Rh19
SCF Energy (RM06): -2679.606901 Hartree
Rh       1.946016      -0.905516       0.047932
Rh      -0.106230      -2.139571      -0.829317
 P       1.554579       1.306062       0.448104
 O       0.991035      -3.854407      -0.739965
 C       2.231084      -3.844724      -0.447332
 O       1.263287      -1.442924       1.943776
 C       0.166579      -2.073661       2.079151
 O       2.886821      -2.814461      -0.132627
 C       2.954608      -5.167654      -0.527244
 H       2.271367      -5.999250      -0.338711
 H       3.784704      -5.194019       0.183114
 H       3.365016      -5.283846      -1.538173
 O      -0.602728      -2.480637       1.148088
 C      -0.307524      -2.326014       3.490823
 H       0.536610      -2.362247       4.183522
 H      -0.882668      -3.253380       3.547812
 H      -0.963127      -1.498116       3.789139
 C       3.195727       1.835111       1.186446
 H       3.162932       2.923580       1.319152
 C       4.345949       1.495126       0.216418
 H       4.358969       0.407444       0.054874
 H       4.177146       1.952748      -0.764117
 C       5.702193       1.941239       0.776589
 H       6.500568       1.668904       0.074448
 H       5.713769       3.037803       0.862104
 C       5.965203       1.321903       2.153434
 H       6.920767       1.679001       2.558087
 H       6.052919       0.230441       2.045694
 C       4.822657       1.641087       3.123570
 H       4.996342       1.156026       4.092690
 H       4.799463       2.724702       3.310666
 C       3.462249       1.200676       2.564515
 H       2.675437       1.474371       3.274987
 H       3.439432       0.107318       2.470389
 C       0.330969       1.780664       1.769599
 H       0.736237       1.257071       2.645033
 C      -2.011454       2.958949       3.147378
 H      -2.517381       3.504274       2.336898
 H      -2.609803       3.112438       4.054442
 C      -1.958161       1.469625       2.788892
 H      -2.969323       1.084509       2.613659
 H      -1.547012       0.905031       3.638799
 C      -1.081329       1.218268       1.554132
 H      -1.543263       1.696197       0.682480
 H      -1.024011       0.150425       1.346175
 C      -0.602156       3.532992       3.335017
 H      -0.130978       3.061662       4.209882
 H      -0.651517       4.609702       3.541948
 C       0.274307       3.282432       2.099041
 H       1.278851       3.685769       2.265582
 H      -0.151645       3.821480       1.244019
 C       1.403370       2.387237      -1.066823
 H       2.071989       1.867963      -1.765927
 C       1.895904       3.842287      -0.948053
 C      -0.005553       2.342236      -1.678852
 C       1.876603       4.523445      -2.325214
 H       1.251008       4.401336      -0.261137
 H       2.909973       3.884350      -0.540454
 C      -0.028523       3.029736      -3.050407
 H      -0.340334       1.307835      -1.765650
 H      -0.710979       2.852801      -1.010021
 C       0.484676       4.471319      -2.964987
 H       2.214089       5.563252      -2.226971
 H       2.597362       4.016495      -2.983647
 H       0.602898       2.458549      -3.747274
 H      -1.047018       3.011861      -3.457290
 H      -0.213328       5.064898      -2.356158
 H       0.505636       4.930583      -3.961633
 O       0.603048      -1.718034      -2.732765
 C       1.646782      -1.001429      -2.874570
 O       2.397357      -0.549713      -1.951463
 C       2.009400      -0.612320      -4.288640
 H       1.516642       0.340160      -4.522602
 H       1.660308      -1.362578      -5.002074
 H       3.088478      -0.470412      -4.386686
 C      -3.164054       1.154013      -2.565967
 C      -3.494025       0.520715      -1.355412
 C      -4.722950       0.786470      -0.705168
 C      -5.592628       1.722189      -1.290725
 C      -5.252505       2.354555      -2.479912
 C      -4.040838       2.068150      -3.127759
 H      -2.224647       0.913711      -3.047718
 H      -6.540087       1.953288      -0.817655
 H      -5.939692       3.073710      -2.915629
 H      -3.792265       2.558014      -4.063722
 C      -5.022981       0.070453       0.531423
 C      -6.184267       0.255063       1.306089
 C      -4.095484      -0.876639       0.988121
 C      -6.389786      -0.478124       2.467822
 H      -6.927689       0.979798       0.993818
 C      -4.284349      -1.625445       2.146825
 C      -5.441410      -1.421108       2.889870
 H      -7.291303      -0.317651       3.050748
 H      -3.520642      -2.334452       2.447422
 H      -5.604263      -1.990709       3.799472
 O      -2.910905      -1.104589       0.320366
 C      -2.544975      -0.405204      -0.757036
 O      -1.666686      -3.290644      -1.537902
 O      -1.391198      -0.549323      -1.187840
 H      -1.975067      -3.728697      -0.726699

94
Rh2-SPhos
SCF Energy (RM06): -2638.148681 Hartree
Rh      -0.272531      -0.905621      -0.046417
 O       1.994359      -1.289149       2.148141
 C       0.833507      -1.173792       2.659053
Rh       2.187267      -1.271585       0.096686
 O      -0.251042      -0.979461       2.024416
 C       0.724704      -1.311231       4.157494
 H       0.481063      -2.354099       4.396721
 H      -0.076551      -0.678191       4.544297
 H       1.671872      -1.060489       4.639903
 P      -0.299124       1.390496      -0.070721
 O       2.212691      -1.285296      -1.972804
 C       1.108231      -1.241391      -2.605171
 O       1.811347      -3.290723       0.033475
 C       0.618917      -3.741398       0.021637
 O      -0.045817      -1.068378      -2.096798
 C       1.162672      -1.426094      -4.101221
 H       2.129993      -1.106429      -4.495253
 H       0.354521      -0.873929      -4.586177
 H       1.033406      -2.491905      -4.328804
 O      -0.416852      -3.022182       0.000956
 C       0.445848      -5.239433       0.073992
 H       1.317479      -5.749506      -0.342900
 H      -0.458606      -5.537751      -0.462034
 H       0.336702      -5.544080       1.122430
 C       0.230521       2.337462      -1.598014
 H       0.106647       3.389876      -1.307928
 C       5.295600       1.338784       0.384972
 H       4.970288       2.131539       1.065483
 H       5.426851       1.784654      -0.608939
 H       6.253175       0.930461       0.716331
 O       3.016385       0.621121       0.244262
 C       4.251446       0.256973       0.301987
 O       4.549661      -0.965581       0.258840
 C      -0.719501       2.058929      -2.780110
 H      -0.649716       1.002421      -3.051367
 H      -1.757192       2.236373      -2.486582
 O      -3.020413      -0.259051      -2.294106
 C      -0.364491       2.934901      -3.988992
 H      -1.034277       2.692592      -4.824555
 H      -0.543118       3.990514      -3.736022
 C       1.099053       2.758403      -4.407296
 H       1.339586       3.420189      -5.249300
 H       1.252622       1.727197      -4.758111
 C       2.035922       3.029220      -3.225700
 H       3.080651       2.860886      -3.518373
 H       1.955137       4.086680      -2.932969
 C       1.694239       2.140917      -2.021736
 H       2.371321       2.346665      -1.192546
 H       1.864816       1.095415      -2.286006
 C       0.565549       2.133043       1.414712
 H       1.393826       1.438029       1.575215
 C       1.156988       3.825857       3.767791
 H       0.379950       4.603505       3.732350
 H       1.780998       4.041042       4.644702
 C       0.483188       2.455540       3.911878
 H      -0.162139       2.439044       4.799792
 H       1.251722       1.683835       4.062595
 C      -0.339340       2.110875       2.663144
 H      -1.136726       2.854865       2.544092
 H      -0.823426       1.138195       2.773830
 C       1.998651       3.900734       2.487855
 H       2.847185       3.206043       2.571349
 H       2.422608       4.906047       2.368588
 C       1.180831       3.532479       1.239451
 H       1.826496       3.571611       0.358929
 H       0.388339       4.277454       1.094120
 C      -2.040064       1.974905       0.075450
 C      -2.301394       3.356271       0.130737
 H      -1.480700       4.063539       0.091748
 C      -3.601746       3.840456       0.235270
 H      -3.779365       4.911238       0.279486
 C      -4.670753       2.941934       0.282841
 C      -4.422123       1.574382       0.222234
 C      -3.113149       1.072121       0.116781
 C      -2.976621      -0.417354       0.041802
 C      -3.157181      -1.187023       1.220361
 C      -3.375678      -2.565664       1.150900
 C      -3.442805      -3.175459      -0.101726
 H      -3.611071      -4.247566      -0.156204
 C      -3.301211      -2.454142      -1.283869
 H      -3.363401      -2.957137      -2.240557
 C      -3.084310      -1.072182      -1.211848
 C      -2.928975      -0.859336      -3.585036
 H      -2.076955      -1.542325      -3.635102
 H      -2.781131      -0.034945      -4.284603
 H      -3.854123      -1.389312      -3.842055
 H      -3.494573      -3.157347       2.049871
 H      -5.249760       0.871186       0.253785
 H      -5.691414       3.305284       0.363516
 O      -3.138336      -0.478355       2.375085
 C      -3.099755      -1.199749       3.604048
 H      -2.256861      -1.896280       3.621447
 H      -2.971956      -0.448320       4.385114
 H      -4.036950      -1.743113       3.775628

105
Rh2
SCF Energy (RM06): -3319.521923 Hartree
Rh      -0.788595       0.091225       0.144453
Rh       1.618688       0.502365       0.490231
 P      -3.207108      -0.296971      -0.233781
 O       1.974896      -1.413516      -0.243934
 C       0.988933      -2.119935      -0.641305
 O      -0.566991       0.954802      -1.723242
 C       0.586993       1.343194      -2.101066
 O      -0.225585      -1.756729      -0.640291
 C       1.290922      -3.518344      -1.119953
 H       2.336664      -3.607371      -1.422840
 H       0.632523      -3.787828      -1.949905
 H       1.100995      -4.221388      -0.299086
 O       1.657278       1.286565      -1.419945
 C       0.686217       1.890921      -3.504278
 H       0.771903       1.051750      -4.206008
 H       1.568839       2.525192      -3.611865
 H      -0.215859       2.453136      -3.760035
 C      -3.619627      -1.893741      -1.112859
 H      -4.706482      -1.922519      -1.268706
 C      -3.229902      -3.127582      -0.276180
 H      -2.158098      -3.079896      -0.052788
 H      -3.764654      -3.126076       0.680219
 C      -3.541107      -4.431030      -1.026330
 H      -3.226564      -5.290614      -0.420053
 H      -4.629491      -4.519173      -1.159785
 C      -2.862760      -4.469691      -2.400371
 H      -3.128710      -5.393049      -2.931106
 H      -1.771353      -4.484659      -2.264298
 C      -3.248788      -3.243306      -3.234903
 H      -2.725216      -3.257350      -4.199844
 H      -4.325449      -3.281909      -3.457826
 C      -2.931012      -1.938364      -2.492274
 H      -3.239618      -1.083619      -3.104231
 H      -1.849322      -1.855379      -2.344816
 C      -3.910753       1.009377      -1.373378
 H      -3.138850       1.047686      -2.155184
 C      -5.551356       3.211131      -2.495719
 H      -6.383616       3.294068      -1.781049
 H      -5.724011       3.968172      -3.271653
 C      -4.234294       3.487582      -1.760223
 H      -4.267907       4.472749      -1.276546
 H      -3.409703       3.518944      -2.488048
 C      -3.938834       2.401907      -0.716254
 H      -4.726271       2.423689       0.048428
 H      -2.990394       2.600820      -0.210024
 C      -5.559842       1.806543      -3.111632
 H      -4.800846       1.754589      -3.906277
 H      -6.528916       1.604865      -3.586493
 C      -5.257157       0.723482      -2.063913
 H      -5.254754      -0.258145      -2.547409
 H      -6.060566       0.708709      -1.318372
 C      -4.201589      -0.402789       1.343619
 H      -3.822973      -1.336983       1.782658
 C      -5.725501      -0.544444       1.193884
 C      -3.856330       0.710028       2.351671
 C      -6.380285      -0.830024       2.553962
 H      -6.135688       0.388797       0.788311
 H      -5.976825      -1.339855       0.483200
 C      -4.508353       0.423283       3.711568
 H      -2.772509       0.794313       2.455237
 H      -4.219402       1.674685       1.978334
 C      -6.027338       0.250490       3.584005
 H      -7.469310      -0.903675       2.436546
 H      -6.033659      -1.807807       2.919759
 H      -4.072976      -0.496257       4.131107
 H      -4.275829       1.233161       4.415643
 H      -6.470778       1.206015       3.266760
 H      -6.468258       0.005399       4.558895
 O       1.418948      -0.378974       2.371553
 C       0.274556      -0.820405       2.731772
 O      -0.795698      -0.744777       2.055562
 C       0.200084      -1.526451       4.063236
 H       0.979121      -1.165123       4.738778
 H       0.352349      -2.601242       3.900415
 H      -0.785036      -1.389332       4.515942
 O      -1.092841       1.975115       0.955864
 C      -0.099847       2.695360       1.298807
 O       1.123461       2.360643       1.238035
 C      -0.421803       4.083083       1.797907
 H      -0.693101       4.712957       0.941856
 H       0.438313       4.526638       2.303733
 H      -1.280724       4.052225       2.474552
 C       5.438018      -2.671784      -1.317384
 C       6.385762      -3.197353      -0.430724
 C       7.145348      -2.328547       0.361615
 C       6.947319      -0.945267       0.275615
 C       5.984808      -0.405870      -0.595434
 C       5.240744      -1.289894      -1.396886
 H       4.846790      -3.338167      -1.940255
 H       6.535964      -4.271405      -0.363023
 H       7.889427      -2.726480       1.046832
 H       7.528504      -0.274630       0.903597
 H       4.483332      -0.888539      -2.063522
 C       5.701739       1.058398      -0.614503
 C       4.598644       1.543719       0.161426
 C       6.490769       1.942983      -1.356535
 C       4.340618       2.940598       0.106660
 C       6.220871       3.315150      -1.385783
 H       7.328273       1.544376      -1.926749
 C       5.132854       3.801178      -0.649080
 H       3.488558       3.312617       0.669285
 H       6.842971       3.986951      -1.970757
 H       4.903146       4.865471      -0.662682
 O       3.885714       0.732832       0.905040
 K       3.784354      -1.684511       1.751856

77
Rh20
SCF Energy (RM06): -2029.187259 Hartree
Rh      -0.870960      -0.218346       0.858210
Rh      -2.335365       0.115187      -1.089774
 P       1.326042       0.034124       0.116893
 O      -3.956205      -0.012302       0.255620
 C      -3.776192      -0.338186       1.467213
 O      -1.106230       1.812896       1.218578
 C      -1.710621       2.544199       0.366647
 O      -2.635160      -0.539941       1.987115
 C      -4.989860      -0.531766       2.342871
 H      -5.864257      -0.037743       1.913682
 H      -4.799361      -0.150306       3.349903
 H      -5.199835      -1.605475       2.424362
 O      -2.230997       2.145244      -0.725874
 C      -1.795871       4.019863       0.660398
 H      -1.488252       4.233850       1.685477
 H      -2.816529       4.376749       0.492760
 H      -1.135922       4.558527      -0.029677
 C       2.174519      -0.223551       1.773497
 H       1.816232       0.623674       2.373606
 C       3.713306      -0.169691       1.747484
 H       4.092673      -1.025968       1.176897
 H       4.065993       0.735879       1.243625
 C       4.285392      -0.234299       3.170449
 H       5.381381      -0.197130       3.129198
 H       3.957133       0.651921       3.732783
 C       3.820214      -1.501932       3.895289
 H       4.205325      -1.519405       4.922651
 H       4.237880      -2.381234       3.383428
 C       2.290965      -1.601465       3.900962
 H       1.969763      -2.539257       4.371490
 H       1.877963      -0.782577       4.508009
 C       1.703345      -1.509840       2.484798
 H       0.608901      -1.545219       2.550633
 H       2.008987      -2.388096       1.900562
 C       1.994393       1.682559      -0.452577
 H       3.048728       1.477165      -0.671850
 C       2.010845       4.546858      -1.224753
 H       0.969834       4.849563      -1.039136
 H       2.538125       5.434754      -1.595976
 C       2.638069       4.066509       0.088750
 H       2.577551       4.853362       0.851345
 H       3.706661       3.864527      -0.074924
 C       1.964185       2.790683       0.617058
 H       0.929690       3.005405       0.896998
 H       2.479059       2.466729       1.526301
 C       2.026630       3.434709      -2.278582
 H       3.066643       3.197045      -2.545159
 H       1.530515       3.769769      -3.198433
 C       1.337957       2.168812      -1.754412
 H       1.364032       1.379966      -2.511858
 H       0.284793       2.396492      -1.554533
 C       2.087256      -1.253645      -1.014640
 H       2.251564      -2.100498      -0.333451
 C       3.451621      -0.851514      -1.615254
 C       1.168180      -1.736097      -2.147932
 C       4.092559      -2.046672      -2.336737
 H       3.296332      -0.040161      -2.337783
 H       4.136374      -0.474002      -0.853237
 C       1.790760      -2.935658      -2.874308
 H       0.187749      -1.996734      -1.761249
 H       0.990562      -0.916596      -2.849576
 C       3.177182      -2.599254      -3.434624
 H       5.058545      -1.743347      -2.760341
 H       4.302225      -2.837466      -1.601749
 H       1.877925      -3.778140      -2.171499
 H       1.123166      -3.265390      -3.681248
 H       3.069633      -1.842404      -4.225327
 H       3.630544      -3.483560      -3.900620
 O      -2.373956      -1.947308      -1.293059
 C      -1.693180      -2.666957      -0.497428
 O      -0.927481      -2.242753       0.432132
 C      -1.744661      -4.160926      -0.695052
 H      -1.642425      -4.679292       0.261591
 H      -0.904734      -4.458583      -1.335326
 H      -2.674832      -4.454313      -1.186659
 O      -1.143417       0.277187      -2.659781
 H      -0.836769       1.197188      -2.661263

100
Rh21
SCF Energy (RM06): -3166.895779 Hartree
Rh      -1.264702      -1.482845      -0.458184
 O       1.293964      -1.574910       1.420979
 C       0.248228      -2.018757       1.997364
Rh       1.151113      -0.849104      -0.499585
 O      -0.918938      -2.092218       1.497420
 C       0.411402      -2.471626       3.428395
 H      -0.400390      -3.141528       3.720014
 H       0.388368      -1.590879       4.081762
 H       1.376646      -2.966753       3.565300
 O       0.832221      -0.167486      -2.446776
 C      -0.262240      -0.473822      -3.033833
 O       1.523771      -2.748432      -1.330470
 C       0.607903      -3.626188      -1.365773
 O      -1.279355      -0.998305      -2.486749
 C      -0.331262      -0.195272      -4.514641
 H       0.201906       0.728366      -4.756270
 H      -1.366717      -0.131968      -4.854729
 H       0.162886      -1.016705      -5.048976
 O      -0.598064      -3.428315      -1.029186
 C       0.999964      -5.019072      -1.803782
 H       1.855516      -4.987315      -2.483156
 H       0.159081      -5.528055      -2.281829
 H       1.289719      -5.597605      -0.917294
 O       0.920986       0.994711       0.303134
 C       3.629840       3.564941       1.448616
 C       4.275255       4.282678       0.435436
 C       5.189499       3.628303      -0.399940
 C       5.438180       2.260842      -0.233397
 C       4.779991       1.524668       0.767229
 C       3.885126       2.199903       1.613808
 H       2.924928       4.065739       2.107205
 H       4.076313       5.342712       0.303644
 H       5.705574       4.180381      -1.181281
 H       6.135717       1.752129      -0.894027
 H       3.376418       1.644375       2.397774
 C       4.975019       0.050614       0.887482
 C       4.139624      -0.817022       0.120673
 C       5.951080      -0.482169       1.736974
 C       4.335725      -2.212788       0.268758
 C       6.129234      -1.862155       1.866796
 H       6.577012       0.201165       2.307599
 C       5.308658      -2.721212       1.125319
 H       3.684086      -2.870703      -0.297556
 H       6.891653      -2.257736       2.532129
 H       5.431751      -3.798981       1.215244
 O       3.240291      -0.319468      -0.711388
 K       2.289372       1.981813      -1.666598
 P      -2.382494       0.436067       0.168298
 C      -2.533380       1.876539      -1.023982
 H      -3.108729       2.633856      -0.476713
 C      -3.324264       1.549192      -2.305488
 H      -2.831750       0.731960      -2.841151
 H      -4.333822       1.208284      -2.056039
 C      -3.434634       2.780148      -3.218663
 H      -3.968093       2.505549      -4.137782
 H      -4.043695       3.545776      -2.715901
 C      -2.063156       3.375385      -3.553963
 H      -2.178143       4.268228      -4.181785
 H      -1.483342       2.645803      -4.138077
 C      -1.295354       3.713135      -2.272480
 H      -0.298616       4.108874      -2.516872
 H      -1.822842       4.510753      -1.728982
 C      -1.161948       2.482013      -1.368506
 H      -0.610692       2.724326      -0.457731
 H      -0.569712       1.719840      -1.879755
 C      -1.823813       1.219057       1.772253
 H      -0.736858       1.178418       1.625872
 C      -1.759445       2.404512       4.494935
 H      -2.822537       2.498710       4.761453
 H      -1.183738       2.789209       5.346698
 C      -1.436952       0.926316       4.250230
 H      -1.694331       0.327487       5.133739
 H      -0.354663       0.809527       4.090831
 C      -2.183433       0.390215       3.020501
 H      -3.262877       0.454197       3.207468
 H      -1.944970      -0.661957       2.865518
 C      -1.480453       3.242561       3.242347
 H      -0.398472       3.243661       3.042067
 H      -1.772186       4.287654       3.409494
 C      -2.209401       2.693416       2.004983
 H      -1.949359       3.313817       1.143655
 H      -3.293641       2.782738       2.149548
 C      -4.159335      -0.134325       0.312127
 H      -4.440128      -0.311715      -0.734544
 C      -5.139489       0.903195       0.886164
 C      -4.296725      -1.498008       1.017611
 C      -6.583557       0.384146       0.828873
 H      -4.876367       1.118178       1.928463
 H      -5.061382       1.848387       0.337373
 C      -5.746645      -1.998108       0.960511
 H      -3.628669      -2.225942       0.538031
 H      -3.979272      -1.420130       2.062746
 C      -6.721709      -0.966627       1.541301
 H      -7.261675       1.123332       1.274360
 H      -6.883623       0.270836      -0.223261
 H      -6.016533      -2.198749      -0.086974
 H      -5.831878      -2.950823       1.498837
 H      -6.509418      -0.832448       2.612334
 H      -7.753313      -1.333396       1.465795
 H       1.521524       0.948987       1.065078

103
Rh22
SCF Energy (RM06): -3355.467969 Hartree
Rh      -1.446763      -1.052402      -1.050006
 O       0.593248      -2.178846       1.087219
 C      -0.545459      -2.760993       1.149055
Rh       0.929459      -0.696177      -0.307550
 O      -1.553617      -2.507011       0.423888
 C      -0.690892      -3.823452       2.207195
 H      -1.617945      -4.383143       2.071694
 H      -0.702463      -3.344199       3.193120
 H       0.166692      -4.502399       2.177148
 O       1.048544       0.767650      -1.783026
 C       0.102932       0.872821      -2.639649
 O       1.486969      -1.990729      -1.780454
 C       0.631534      -2.685174      -2.424732
 O      -1.014311       0.278592      -2.585946
 C       0.362201       1.790052      -3.807208
 H       0.675346       2.774965      -3.445485
 H      -0.529467       1.897551      -4.426842
 H       1.177957       1.379952      -4.414016
 O      -0.618248      -2.582930      -2.288931
 C       1.183842      -3.716225      -3.375893
 H       2.116715      -3.366562      -3.825504
 H       0.455086      -3.953221      -4.154235
 H       1.401768      -4.631847      -2.811948
 O       1.767338       2.457667       1.036016
 C       1.484155       1.606660       1.881036
 O       0.551522       0.535699       1.345250
 C       5.409747       2.772192       1.518450
 C       6.357562       3.247004       0.603204
 C       6.956677       2.355264      -0.292581
 C       6.607928       1.000552      -0.274641
 C       5.647089       0.513184       0.629743
 C       5.052808       1.421614       1.526469
 H       4.936743       3.456794       2.217423
 H       6.627295       4.299465       0.590542
 H       7.693791       2.713005      -1.006682
 H       7.069134       0.312705      -0.978502
 H       4.293073       1.071377       2.217526
 C       5.269779      -0.924783       0.628325
 C       3.911925      -1.317335       0.397110
 C       6.256261      -1.899568       0.822271
 C       3.624819      -2.704051       0.424725
 C       5.953977      -3.262655       0.832450
 H       7.280589      -1.570718       0.985506
 C       4.624704      -3.650696       0.639361
 H       2.602642      -3.017584       0.262447
 H       6.734440      -4.000264       0.996122
 H       4.359661      -4.706340       0.650135
 O       3.006501      -0.385834       0.142722
 K       3.243963       2.018281      -1.031699
 P      -2.757019       0.455886       0.107686
 C      -2.628153       2.280818      -0.272537
 H      -3.351426       2.760200       0.399290
 C      -3.037242       2.654982      -1.710372
 H      -2.409782       2.116671      -2.426119
 H      -4.072937       2.356149      -1.901980
 C      -2.906232       4.167884      -1.943056
 H      -3.169225       4.399939      -2.983128
 H      -3.633517       4.693887      -1.307223
 C      -1.497947       4.677412      -1.618302
 H      -1.440406       5.762462      -1.774124
 H      -0.777747       4.217193      -2.310388
 C      -1.113432       4.319293      -0.179774
 H      -0.088002       4.641128       0.040624
 H      -1.774894       4.858248       0.514959
 C      -1.227890       2.812431       0.072187
 H      -0.982834       2.594419       1.113148
 H      -0.475149       2.286920      -0.518128
 C      -2.668630       0.359058       1.976292
 H      -1.588176       0.305267       2.141027
 C      -3.361883       0.141988       4.854342
 H      -4.461016       0.181459       4.863557
 H      -3.038891       0.044638       5.898693
 C      -2.914513      -1.075778       4.038244
 H      -3.360161      -1.993337       4.443387
 H      -1.823176      -1.189941       4.117978
 C      -3.293570      -0.924301       2.558674
 H      -4.385411      -0.866651       2.475273
 H      -2.972768      -1.801009       1.996433
 C      -2.818096       1.441140       4.249593
 H      -1.722368       1.456435       4.346888
 H      -3.197075       2.308947       4.804344
 C      -3.179696       1.583472       2.762467
 H      -2.744049       2.511022       2.383673
 H      -4.267478       1.668550       2.652366
 C      -4.478673       0.030057      -0.481003
 H      -4.461595       0.377169      -1.522788
 C      -5.615030       0.776971       0.239863
 C      -4.745819      -1.487020      -0.544641
 C      -6.969429       0.475143      -0.417185
 H      -5.649207       0.466268       1.290479
 H      -5.428741       1.856417       0.233085
 C      -6.108031      -1.771671      -1.192396
 H      -3.950766      -1.979176      -1.120139
 H      -4.723257      -1.920489       0.460568
 C      -7.241315      -1.032864      -0.470274
 H      -7.768885       0.989838       0.130814
 H      -6.971964       0.880489      -1.439570
 H      -6.079945      -1.449278      -2.243702
 H      -6.296530      -2.852779      -1.195755
 H      -7.328473      -1.419799       0.555731
 H      -8.200057      -1.229765      -0.966466
 O       1.729366       1.426467       3.071671
 H       0.498958      -0.106997       2.077606

108
Rh23
SCF Energy (RM06): -3508.099374 Hartree
Rh       1.514710      -1.368449       0.465133
 O       0.169560      -1.621000      -2.371638
 C       1.339765      -2.117774      -2.346205
Rh      -0.514387      -0.565489      -0.734444
 O       2.133709      -2.135143      -1.349196
 C       1.858890      -2.714151      -3.630678
 H       2.561169      -3.525468      -3.424448
 H       2.392280      -1.931969      -4.185647
 H       1.035810      -3.074750      -4.252077
 P       3.048799       0.356842       0.429731
 O      -1.064480       0.336494       1.064521
 C      -0.488097      -0.038576       2.141134
 O      -1.468241      -2.253763      -0.026903
 C      -0.813642      -3.215658       0.489347
 O       0.580131      -0.719803       2.208984
 C      -1.154737       0.358602       3.433308
 H      -1.501180       1.395072       3.380939
 H      -0.476337       0.239352       4.279922
 H      -2.032069      -0.282011       3.587136
 O       0.429221      -3.191043       0.719959
 C      -1.600003      -4.449614       0.859790
 H      -2.265522      -4.213825       1.698232
 H      -0.933358      -5.263525       1.151849
 H      -2.224246      -4.764841       0.018125
 C       2.739472       1.910903       1.426243
 H       3.624025       2.537102       1.255202
 C       0.700923       3.020257      -2.883983
 H       1.472513       3.607656      -2.371886
 H       0.026428       3.720109      -3.386071
 H       1.191306       2.381131      -3.621829
 O      -1.023427       2.731131      -1.252537
 C      -0.072893       2.205411      -1.855188
 O       0.389466       1.011645      -1.683319
 C       2.649967       1.666832       2.945814
 H       1.861143       0.941078       3.160107
 H       3.587304       1.239593       3.315673
 C       2.368948       2.971933       3.705449
 H       2.270549       2.753576       4.776574
 H       3.231335       3.646023       3.597086
 C       1.114692       3.678945       3.182635
 H       0.943784       4.611895       3.734998
 H       0.237484       3.038650       3.355975
 C       1.246763       3.958729       1.683152
 H       0.337507       4.436968       1.295930
 H       2.073147       4.666319       1.519824
 C       1.512988       2.671175       0.895193
 H       1.662162       2.916088      -0.157581
 H       0.630389       2.029994       0.935577
 C       3.600045       0.961999      -1.254772
 H       2.642274       1.066326      -1.777233
 C       5.384197       1.722352      -3.513904
 H       6.389611       1.618105      -3.079968
 H       5.518931       2.050930      -4.552461
 C       4.677772       0.363758      -3.464667
 H       5.268524      -0.395533      -3.993423
 H       3.710537       0.433689      -3.983983
 C       4.442417      -0.081933      -2.015531
 H       5.415998      -0.194125      -1.523634
 H       3.951449      -1.055104      -1.993553
 C       4.597362       2.773345      -2.724088
 H       3.640923       2.959708      -3.230475
 H       5.139594       3.727712      -2.711215
 C       4.316494       2.328446      -1.279325
 H       3.715740       3.097756      -0.786942
 H       5.263137       2.260833      -0.729593
 C       4.484111      -0.428711       1.339782
 H       4.092128      -0.505016       2.362765
 C       5.770253       0.414561       1.399382
 C       4.782621      -1.875554       0.895766
 C       6.810147      -0.243161       2.318077
 H       6.190947       0.511805       0.391755
 H       5.550030       1.427908       1.752255
 C       5.827370      -2.518794       1.818336
 H       3.862049      -2.473198       0.907703
 H       5.150618      -1.889264      -0.134930
 C       7.111083      -1.682654       1.884148
 H       7.730069       0.355299       2.323824
 H       6.426915      -0.247696       3.348995
 H       5.404503      -2.612070       2.829561
 H       6.050303      -3.535810       1.471368
 H       7.583181      -1.668357       0.890749
 H       7.831179      -2.144730       2.571314
 C      -6.012261       2.766282      -1.492882
 C      -6.207102       3.712109      -0.477968
 C      -6.468323       3.282678       0.827303
 C      -6.521443       1.915488       1.120931
 C      -6.306463       0.959529       0.114777
 C      -6.060919       1.401380      -1.198743
 H      -5.816692       3.091132      -2.511234
 H      -6.160767       4.773471      -0.704927
 H      -6.624870       4.010042       1.619174
 H      -6.705363       1.584546       2.139447
 H      -5.891009       0.669317      -1.982928
 C      -6.268343      -0.490376       0.443565
 C      -5.099019      -1.232571       0.204151
 C      -7.363707      -1.146276       1.024567
 C      -5.031776      -2.592323       0.504195
 C      -7.306565      -2.507293       1.326000
 H      -8.269438      -0.579813       1.223332
 C      -6.140603      -3.231447       1.058784
 H      -4.106838      -3.123108       0.311855
 H      -8.168527      -3.000740       1.765643
 H      -6.089969      -4.291510       1.291626
 O      -2.435842      -0.098464      -1.761488
 K      -2.952740       1.960549       0.208491
 C      -3.466963      -0.813184      -1.541575
 O      -4.080091      -1.577598      -2.272753
 O      -3.975729      -0.556273      -0.229462

100
Rh24
SCF Energy (RM06): -2679.627679 Hartree
Rh      -1.278364       0.433835      -1.501356
 O       1.332402      -1.285796      -1.149552
 C       0.394075      -1.959769      -1.679913
Rh       1.048169       0.703733      -0.746059
 O      -0.782716      -1.534820      -1.929061
 C       0.693455      -3.399364      -2.008310
 H       1.707995      -3.494831      -2.402957
 H      -0.031504      -3.792834      -2.723776
 H       0.635182      -3.990014      -1.086899
 P      -2.388921      -0.121646       0.458409
 O       0.650447       2.702738      -0.434255
 C      -0.489136       3.162459      -0.771331
 O       1.548264       1.139789      -2.687008
 C       0.681271       1.143020      -3.622761
 O      -1.471286       2.479720      -1.208690
 C      -0.683197       4.652371      -0.658427
 H      -0.176670       5.034013       0.231755
 H      -1.744264       4.906504      -0.628137
 H      -0.232052       5.132871      -1.535617
 O      -0.547933       0.902387      -3.453355
 C       1.176507       1.418396      -5.019314
 H       2.097852       2.004824      -4.999033
 H       0.410659       1.938345      -5.600331
 H       1.386399       0.460629      -5.511795
 C      -2.773619       1.229099       1.696167
 H      -3.314361       0.709965       2.498258
 C      -3.714569       2.318333       1.142486
 H      -3.239296       2.809608       0.287752
 H      -4.649009       1.876228       0.784722
 C      -4.048962       3.359124       2.221736
 H      -4.690286       4.137293       1.788356
 H      -4.632722       2.874320       3.017958
 C      -2.788395       3.979119       2.831721
 H      -3.058075       4.694772       3.618893
 H      -2.250021       4.544156       2.056925
 C      -1.868840       2.888268       3.388098
 H      -0.947798       3.329506       3.790774
 H      -2.371082       2.382064       4.225760
 C      -1.510191       1.856221       2.311979
 H      -0.859351       1.086679       2.729325
 H      -0.923089       2.340408       1.528587
 C      -1.621367      -1.511784       1.446923
 H      -0.559688      -1.250299       1.404090
 C      -1.183339      -3.995321       3.007380
 H      -2.193162      -4.408658       3.145441
 H      -0.488029      -4.682829       3.505851
 C      -0.878213      -3.918460       1.507253
 H      -0.994529      -4.905994       1.042472
 H       0.169332      -3.617642       1.359956
 C      -1.792000      -2.903730       0.805919
 H      -2.833833      -3.229976       0.909662
 H      -1.572775      -2.874298      -0.260464
 C      -1.115408      -2.608749       3.657452
 H      -0.077730      -2.245108       3.630170
 H      -1.402606      -2.668662       4.715012
 C      -2.010542      -1.587034       2.937580
 H      -1.901505      -0.617355       3.428418
 H      -3.062783      -1.882168       3.034418
 C      -4.088436      -0.605703      -0.152537
 H      -4.505745       0.353689      -0.483909
 C      -5.019697      -1.168002       0.937284
 C      -4.061959      -1.504727      -1.404348
 C      -6.431567      -1.403997       0.382319
 H      -4.616635      -2.116695       1.309975
 H      -5.065937      -0.483907       1.791488
 C      -5.483354      -1.739200      -1.934538
 H      -3.452016      -1.033582      -2.185011
 H      -3.594311      -2.467354      -1.175764
 C      -6.403434      -2.313624      -0.851210
 H      -7.066916      -1.837524       1.164994
 H      -6.877557      -0.436513       0.109373
 H      -5.896906      -0.783386      -2.288591
 H      -5.445730      -2.410495      -2.801835
 H      -6.039279      -3.309209      -0.557686
 H      -7.417690      -2.450114      -1.247096
 C       4.949010      -3.381840      -1.016617
 C       3.999346      -4.051694      -0.241106
 C       3.444816      -3.415159       0.872165
 C       3.831944      -2.118027       1.205689
 C       4.782134      -1.433935       0.431161
 C       5.340076      -2.084129      -0.680695
 H       5.387906      -3.868578      -1.883340
 H       3.695813      -5.061900      -0.501271
 H       2.711405      -3.930543       1.486603
 H       3.411211      -1.639239       2.083101
 H       6.075444      -1.564049      -1.288487
 C       5.224793      -0.059902       0.783938
 C       4.320140       0.998102       0.963033
 C       6.590560       0.233227       0.930743
 C       4.740242       2.283882       1.290618
 C       7.027923       1.515787       1.260244
 H       7.311330      -0.568196       0.797067
 C       6.101426       2.544652       1.446545
 H       3.997442       3.067086       1.408610
 H       8.090299       1.710287       1.374694
 H       6.433887       3.545648       1.704979
 O       2.967782       0.789721       0.707251
 C       2.073602       0.504176       1.768844
 O       2.450626       0.461137       2.923914
 O       0.905515       0.318209       1.272892

118
Rh25
SCF Energy (RM06): -3701.192148 Hartree
Rh      -2.096996      -0.352531      -1.396349
 O       0.928816       0.480820      -1.723648
 C       0.655465      -0.587209      -2.372295
Rh      -0.627775       1.560389      -0.836555
 O      -0.478824      -1.164980      -2.393100
 C       1.769838      -1.206984      -3.169327
 H       2.659141      -1.336678      -2.542957
 H       2.037721      -0.524436      -3.985165
 H       1.457983      -2.164580      -3.590288
 P      -1.900869      -1.841694       0.368427
 O      -2.302202       2.457802      -0.079604
 C      -3.430822       1.874695      -0.099220
 O      -1.103082       2.345642      -2.654334
 C      -1.943122       1.796738      -3.445286
 O      -3.654320       0.701743      -0.544547
 C      -4.593927       2.636955       0.477137
 H      -4.423420       2.791702       1.547868
 H      -5.528249       2.091971       0.333045
 H      -4.660070       3.622562       0.006252
 O      -2.520905       0.700569      -3.206255
 C      -2.274144       2.535165      -4.714426
 H      -1.465687       3.213661      -4.995277
 H      -3.182760       3.126623      -4.545960
 H      -2.473608       1.828474      -5.523858
 C      -2.789197      -1.460619       1.964489
 H      -2.560890      -2.315720       2.614568
 C      -4.322340      -1.380435       1.817426
 H      -4.578893      -0.590788       1.105808
 H      -4.718818      -2.316723       1.419193
 C      -4.991953      -1.096024       3.169869
 H      -6.077404      -1.021449       3.026350
 H      -4.818296      -1.947231       3.844342
 C      -4.446324       0.179096       3.819011
 H      -4.923065       0.347235       4.792961
 H      -4.696025       1.043608       3.186743
 C      -2.926166       0.090327       3.974497
 H      -2.524860       1.018700       4.400704
 H      -2.679297      -0.715806       4.680699
 C      -2.237561      -0.187432       2.633025
 H      -1.163303      -0.280149       2.792403
 H      -2.382501       0.666788       1.965527
 C      -0.144962      -2.329835       0.822632
 H       0.382838      -1.377898       0.720845
 C       2.224731      -3.982157       1.539966
 H       1.819841      -4.990520       1.707285
 H       3.305782      -4.037983       1.719498
 C       1.950339      -3.574984       0.087301
 H       2.315196      -4.354545      -0.593972
 H       2.520946      -2.674169      -0.173078
 C       0.452337      -3.354972      -0.165440
 H      -0.062160      -4.313915      -0.032014
 H       0.290490      -3.043825      -1.199227
 C       1.571959      -3.018662       2.537676
 H       2.062513      -2.036222       2.496703
 H       1.712063      -3.385904       3.562213
 C       0.071946      -2.825786       2.265994
 H      -0.331308      -2.119573       2.994186
 H      -0.452898      -3.778031       2.411067
 C      -2.669878      -3.383882      -0.356030
 H      -1.898704      -3.733327      -1.052685
 C      -3.924261      -3.109406      -1.214078
 C      -2.913670      -4.508490       0.668193
 C      -4.402927      -4.399365      -1.895744
 H      -4.733147      -2.701881      -0.599610
 H      -3.703358      -2.356809      -1.986478
 C      -3.402818      -5.783782      -0.032503
 H      -1.995490      -4.718018       1.225596
 H      -3.665129      -4.190855       1.400530
 C      -4.655073      -5.515334      -0.874985
 H      -5.313105      -4.193418      -2.472605
 H      -3.637431      -4.730855      -2.612292
 H      -2.602855      -6.166002      -0.683035
 H      -3.602794      -6.560715       0.716019
 H      -5.480640      -5.218803      -0.211496
 H      -4.972510      -6.432006      -1.387620
 C       3.538212       3.091326      -1.214572
 C       4.496837       2.930180      -0.207583
 C       4.131265       3.130049       1.129954
 C       2.819423       3.485674       1.457423
 C       1.849333       3.655572       0.451468
 C       2.229421       3.454927      -0.887585
 H       3.806380       2.926998      -2.254500
 H       5.514233       2.643770      -0.459180
 H       4.867764       3.009939       1.919874
 H       2.548784       3.643540       2.495967
 H       1.490457       3.570241      -1.674896
 C       0.471378       4.106859       0.785225
 C      -0.284752       3.560390       1.839278
 C      -0.097231       5.182348       0.078023
 C      -1.505251       4.109846       2.221188
 C      -1.328363       5.725483       0.439245
 H       0.468020       5.621173      -0.739099
 C      -2.025365       5.200370       1.529563
 H      -2.041117       3.661475       3.051671
 H      -1.727944       6.571091      -0.113002
 H      -2.977471       5.626524       1.831780
 O       0.192916       2.519987       2.618501
 C       0.580267       1.298397       2.104060
 O       1.305686       0.624472       2.838809
 O       0.175396       0.908425       0.952401
 K       2.755097       0.010372       0.499870
 O       4.368695      -1.236545      -1.187873
 C       5.270368      -1.308501      -0.310954
 O       6.496008      -1.693686      -0.830990
 O       5.154810      -1.068741       0.919427
 C       7.696780      -1.743196      -0.012526
 C       8.019181      -0.357389       0.556025
 C       7.562978      -2.797489       1.090635
 C       8.780713      -2.163773      -1.008525
 H       8.080952       0.377700      -0.255817
 H       7.245973      -0.040640       1.257805
 H       8.986293      -0.375632       1.072183
 H       7.306018      -3.769833       0.653091
 H       8.513397      -2.906908       1.626429
 H       6.782881      -2.514172       1.798607
 H       9.752186      -2.239365      -0.507685
 H       8.542734      -3.138330      -1.449559
 H       8.865642      -1.431518      -1.819364

118
Rh26
SCF Energy (RM06): -3701.180260 Hartree
Rh       1.156595      -0.988280       1.634116
 O      -1.493475       0.632834       0.809680
 C      -1.747420      -0.505293       1.343972
Rh       0.462716       1.386577       0.899921
 O      -0.902370      -1.344263       1.768728
 C      -3.210319      -0.875962       1.436058
 H      -3.779008      -0.059887       1.892136
 H      -3.344761      -1.788104       2.019930
 H      -3.599624      -1.048508       0.427048
 P       1.334222      -2.189945      -0.300431
 O       2.448479       1.869068       1.160434
 C       3.315998       0.968532       1.406269
 O       0.120160       1.788892       2.885548
 C       0.489745       0.975885       3.797981
 O       3.106311      -0.269422       1.599836
 C       4.752584       1.438535       1.433028
 H       5.070569       1.658534       0.407702
 H       5.407412       0.673258       1.854513
 H       4.838152       2.364380       2.009577
 O       1.025622      -0.148224       3.600798
 C       0.215106       1.402766       5.221849
 H       0.222583       2.491548       5.314601
 H       0.948432       0.962450       5.902162
 H      -0.779515       1.040686       5.511949
 C       2.948887      -2.110867      -1.241980
 H       2.827601      -2.784824      -2.100824
 C       4.144468      -2.617295      -0.410174
 H       4.235164      -2.003077       0.491817
 H       3.977865      -3.647848      -0.087792
 C       5.452461      -2.556416      -1.212703
 H       6.284674      -2.897177      -0.582744
 H       5.388716      -3.256955      -2.058699
 C       5.726706      -1.148052      -1.748222
 H       6.647781      -1.137535      -2.345466
 H       5.887343      -0.463726      -0.902157
 C       4.540773      -0.647942      -2.578188
 H       4.721756       0.377576      -2.923104
 H       4.438174      -1.273062      -3.478016
 C       3.235783      -0.693081      -1.774072
 H       2.407269      -0.327690      -2.382457
 H       3.301334      -0.003522      -0.930417
 C      -0.008776      -1.918647      -1.590799
 H      -0.195183      -0.845555      -1.503968
 C      -2.127981      -2.357117      -3.628154
 H      -2.087790      -3.436459      -3.836823
 H      -2.923719      -1.941222      -4.260328
 C      -2.460799      -2.151926      -2.145738
 H      -3.395398      -2.666396      -1.887862
 H      -2.622452      -1.082038      -1.953523
 C      -1.320227      -2.654613      -1.251140
 H      -1.190315      -3.731793      -1.420643
 H      -1.581213      -2.531437      -0.198959
 C      -0.778803      -1.721696      -3.986203
 H      -0.859067      -0.630800      -3.892615
 H      -0.522215      -1.941192      -5.031082
 C       0.351792      -2.205076      -3.062190
 H       1.280136      -1.706525      -3.350473
 H       0.510266      -3.281548      -3.207424
 C       1.116888      -3.979600       0.215399
 H       0.034937      -4.047239       0.385297
 C       1.772818      -4.296763       1.575018
 C       1.482310      -5.031230      -0.846309
 C       1.406249      -5.712277       2.041203
 H       2.863151      -4.214536       1.505595
 H       1.448553      -3.554316       2.316865
 C       1.127865      -6.445811      -0.363436
 H       0.961441      -4.819958      -1.785662
 H       2.557050      -4.984535      -1.062408
 C       1.781176      -6.761756       0.987336
 H       1.904816      -5.932223       2.994047
 H       0.323288      -5.760005       2.229474
 H       0.035392      -6.526716      -0.263442
 H       1.432490      -7.183165      -1.117354
 H       2.874425      -6.774179       0.865099
 H       1.488683      -7.763913       1.326088
 C      -1.226615       5.881390      -0.093050
 C      -1.908805       5.000629       0.750926
 C      -1.353892       3.746308       1.031404
 C      -0.129482       3.318016       0.481215
 C       0.561739       4.230494      -0.353437
 C       0.003659       5.494792      -0.625138
 H      -1.638107       6.860553      -0.323401
 H      -2.860471       5.287241       1.194519
 H      -1.884576       3.076266       1.705279
 H      -5.950326       1.785146       1.361824
 H       0.550131       6.180347      -1.269315
 C       1.906443       3.954662      -0.956132
 C       2.069581       3.169272      -2.106065
 C       3.053228       4.548765      -0.414529
 C       3.318707       2.966219      -2.686019
 C       4.314452       4.354524      -0.980271
 H       2.946663       5.166760       0.472825
 C       4.449335       3.557300      -2.119155
 H       3.391278       2.353958      -3.579313
 H       5.186533       4.824036      -0.533897
 H       5.424913       3.399314      -2.570208
 O       0.957228       2.648771      -2.758059
 C       0.213821       1.703707      -2.066689
 O      -0.928677       1.510060      -2.496127
 O       0.832804       1.110497      -1.122853
 K      -2.993238       1.964123      -1.011764
 O      -5.454077       1.760014       0.519513
 C      -5.837037       0.690526      -0.217638
 O      -6.786466       0.007399       0.388060
 O      -5.295852       0.476779      -1.288075
 C      -7.380517      -1.227065      -0.228155
 C      -8.061079      -0.844557      -1.537590
 C      -6.288019      -2.275860      -0.406176
 C      -8.395478      -1.654891       0.824398
 H      -8.783903      -0.038085      -1.374301
 H      -7.336255      -0.529116      -2.290873
 H      -8.601841      -1.715629      -1.921894
 H      -5.778110      -2.468046       0.543422
 H      -6.751442      -3.210273      -0.739797
 H      -5.553187      -1.970533      -1.152883
 H      -8.907160      -2.560565       0.484766
 H      -7.901061      -1.872299       1.776744
 H      -9.144524      -0.872800       0.985105

111
Rh3-dppb
SCF Energy (RM06): -4038.722014 Hartree
Rh      -1.260167      -0.310265       0.193743
 O       0.900075      -1.296411       2.247501
 C      -0.262596      -1.280605       2.750212
Rh       1.263583      -0.393206       0.410554
 O      -1.312552      -0.783097       2.218718
 C      -0.448627      -1.932813       4.098317
 H      -1.193198      -1.388852       4.685868
 H       0.497304      -1.982985       4.642087
 H      -0.819575      -2.954166       3.945717
 O       1.325506       0.381624      -1.533003
 C       0.287917       0.248993      -2.258170
 O       1.154367      -2.202699      -0.572522
 C       0.068559      -2.860028      -0.548976
 O      -0.873716      -0.057612      -1.841820
 C       0.461318       0.448797      -3.742384
 H       1.059580       1.343703      -3.933626
 H      -0.503913       0.538833      -4.243097
 H       0.999331      -0.413503      -4.154882
 O      -1.032548      -2.408973      -0.120812
 C       0.095338      -4.267135      -1.094450
 H       0.038204      -4.224497      -2.189403
 H      -0.759177      -4.839443      -0.726091
 H       1.030843      -4.764568      -0.823645
 C       2.580996       3.027499       2.769997
 H       3.617137       3.371800       2.842783
 H       2.313506       2.455909       3.661169
 H       1.934401       3.911331       2.724157
 O       3.042971       2.537882       0.478825
 C       2.395845       2.213130       1.496618
 O       1.519398       1.277783       1.585828
 C       7.101258       1.259474      -0.739488
 C       7.454728       1.104013      -2.086763
 C       7.162426      -0.097542      -2.739828
 C       6.515764      -1.133109      -2.055214
 C       6.139026      -0.986263      -0.708494
 C       6.446526       0.227667      -0.062568
 H       7.330831       2.185927      -0.219057
 H       7.956927       1.908275      -2.617375
 H       7.435159      -0.229864      -3.783615
 H       6.282524      -2.060699      -2.571578
 H       6.159071       0.358924       0.976177
 C       5.431377      -2.074617       0.014391
 C       4.125318      -1.836245       0.567141
 C       6.035612      -3.332075       0.140068
 C       3.537874      -2.912456       1.290285
 C       5.422453      -4.379082       0.831699
 H       7.019231      -3.479471      -0.302911
 C       4.169972      -4.146165       1.414416
 H       2.559438      -2.747670       1.725116
 H       5.914334      -5.343235       0.926033
 H       3.675931      -4.941588       1.970728
 O       3.525698      -0.684794       0.390119
 K       3.807084       1.146281      -1.530435
 P      -3.706282      -0.812658       0.032233
 C      -4.644943      -0.339697      -1.475817
 C      -3.943315       0.166359      -2.579885
 C      -4.626599       0.545234      -3.738827
 C      -6.014384       0.415964      -3.808131
 C      -6.719616      -0.102091      -2.717124
 C      -6.040377      -0.478970      -1.558900
 C      -3.956176      -2.627527       0.123101
 C      -4.316891      -3.389604      -0.995378
 C      -4.384737      -4.782797      -0.910616
 C      -4.091589      -5.429971       0.291248
 C      -3.726011      -4.675414       1.411034
 C      -3.651013      -3.286553       1.325760
 H      -2.865017       0.263340      -2.528807
 H      -4.071375       0.944087      -4.583671
 H      -6.546639       0.712643      -4.707667
 H      -7.799120      -0.213956      -2.769420
 H      -6.599380      -0.893365      -0.725068
 H      -4.546104      -2.900515      -1.936666
 H      -4.670921      -5.360420      -1.785590
 H      -4.147156      -6.513023       0.356964
 H      -3.489451      -5.171072       2.348915
 H      -3.328006      -2.713193       2.190059
 P      -1.600852       1.959594       0.366444
 C      -0.962188       2.867022      -1.098727
 C      -1.783180       3.073017      -2.218831
 C      -1.285983       3.717637      -3.352685
 C       0.035649       4.168501      -3.382641
 C       0.859357       3.960904      -2.273627
 C       0.367179       3.308594      -1.141786
 C      -1.052575       2.944477       1.813267
 C      -0.978665       4.342345       1.721189
 C      -0.748999       5.113203       2.862891
 C      -0.606322       4.496388       4.108208
 C      -0.679687       3.104779       4.204109
 C      -0.893771       2.331833       3.062723
 H      -2.809483       2.725585      -2.222401
 H      -1.934962       3.867438      -4.211121
 H       0.420906       4.673307      -4.264302
 H       1.891030       4.304178      -2.286300
 H       1.034748       3.132283      -0.310343
 H      -1.107710       4.833889       0.762144
 H      -0.690491       6.194820       2.778112
 H      -0.434876       5.096817       4.997304
 H      -0.559999       2.617271       5.167890
 H      -0.938101       1.254282       3.135726
 C      -3.394886       2.466600       0.343920
 H      -3.891211       1.914349      -0.457358
 H      -3.410874       3.524173       0.057407
 C      -4.763489      -0.203078       1.454337
 H      -4.947665      -1.073690       2.090380
 H      -5.735463       0.110910       1.059195
 C      -4.145713       0.912752       2.304663
 H      -4.722970       0.974217       3.236670
 H      -3.130907       0.624268       2.590698
 C      -4.149305       2.305667       1.670100
 H      -3.740345       3.017422       2.395860
 H      -5.188353       2.610921       1.486580

80
Rh3-IiPr
SCF Energy (RM06): -2734.578064 Hartree
Rh       2.284509       0.944954      -0.617028
 O      -0.133823       2.053002       1.103050
 C       0.948548       2.674738       1.341404
Rh      -0.193644       0.621984      -0.381110
 O       2.094651       2.416153       0.845594
 C       0.875894       3.800264       2.344085
 H       1.688640       4.512739       2.185596
 H       0.974534       3.381488       3.352889
 H      -0.089798       4.308264       2.280778
 O      -0.103502      -0.644861      -2.030358
 C       0.975101      -0.694989      -2.707196
 O      -0.429321       2.134491      -1.776292
 C       0.572087       2.786167      -2.218221
 O       2.087994      -0.190852      -2.364741
 C       0.903899      -1.403541      -4.037836
 H       0.384685      -2.360987      -3.931057
 H       1.902123      -1.571023      -4.446269
 H       0.329662      -0.787133      -4.740082
 O       1.777186       2.555496      -1.915605
 C       0.271084       3.940859      -3.143861
 H      -0.581970       3.707185      -3.786586
 H       1.143494       4.189398      -3.752432
 H       0.007040       4.817624      -2.539247
 C      -0.190228      -2.703284       2.457031
 H       0.316718      -3.666687       2.348991
 H      -1.207982      -2.903256       2.814982
 H       0.327397      -2.093382       3.198484
 O      -0.596021      -2.683177       0.101201
 C      -0.282541      -2.011438       1.102482
 O      -0.049647      -0.744646       1.141913
 C      -3.971645      -3.062214       1.395466
 C      -4.964326      -3.635887       0.590950
 C      -5.807015      -2.809325      -0.158939
 C      -5.650208      -1.419052      -0.112803
 C      -4.646091      -0.831850       0.676198
 C      -3.812957      -1.675707       1.434442
 H      -3.312695      -3.696507       1.981847
 H      -5.081709      -4.715448       0.553067
 H      -6.583308      -3.244408      -0.783007
 H      -6.296229      -0.780167      -0.709549
 H      -3.022976      -1.236615       2.035739
 C      -4.434445       0.640685       0.665391
 C      -3.214616       1.165524       0.131923
 C      -5.433210       1.510322       1.118796
 C      -3.057682       2.573665       0.125669
 C      -5.258913       2.896391       1.103349
 H      -6.357021       1.083794       1.504877
 C      -4.057899       3.415847       0.606652
 H      -2.136232       2.976702      -0.276340
 H      -6.040649       3.554213       1.472674
 H      -3.901734       4.492899       0.584325
 O      -2.324824       0.337038      -0.384007
 K      -2.369099      -1.961496      -1.642221
 C       2.373125      -3.456256      -1.468298
 C       3.439439      -2.419200      -1.114493
 C       4.861419      -2.974407      -1.221596
 C       1.680253       0.419530       3.779371
 C       4.220412       0.575377       3.773232
 C       2.946312       0.513671       2.927446
 H       1.710009      -0.463906       4.428688
 H       0.797448       0.353717       3.139839
 H       5.111987       0.601281       3.136244
 H       4.306602      -0.275093       4.458353
 H       1.368058      -3.055867      -1.307677
 H       2.480241      -4.355589      -0.849183
 H       5.598027      -2.215484      -0.933893
 H       5.009873      -3.859106      -0.593066
 H       2.906235       1.404746       2.315615
 H       3.352843      -1.574237      -1.785158
 C       3.292069      -1.891096       2.436865
 C       3.407129      -2.686031       1.349513
 H       3.387136      -2.115567       3.486662
 H       3.630578      -3.736974       1.262771
 C       2.907942      -0.585844       0.605796
 N       3.016735      -0.614843       1.976704
 N       3.200638      -1.881104       0.241081
 H       1.601127       1.303722       4.421500
 H       4.203499       1.489319       4.377128
 H       5.055505      -3.264694      -2.260104
 H       2.482004      -3.755790      -2.516444

100
Rh3-IMes
SCF Energy (RM06): -3196.463133 Hartree
Rh      -1.621062       0.397569       1.104360
 O       1.105889       1.890802       0.547513
 C       0.217734       2.674889       1.015171
 O      -0.987688       2.369517       1.285426
 C       0.661477       4.080000       1.337848
 H       1.102005       4.070302       2.343579
 H      -0.182364       4.770521       1.331104
 H       1.428381       4.413709       0.636352
 O       0.320883      -2.108241       1.233836
 C      -0.911437      -2.445195       1.292547
 O       1.021051       0.177416       2.834829
 C       0.002467       0.260644       3.595127
 O      -1.903384      -1.664756       1.204693
 C      -1.188297      -3.919626       1.457395
 H      -1.024160      -4.419197       0.494986
 H      -2.219680      -4.092126       1.768667
 H      -0.498125      -4.355858       2.186434
 O      -1.196777       0.254781       3.197116
 C       0.267698       0.415260       5.073741
 H       1.213911      -0.054452       5.353401
 H      -0.551656      -0.010809       5.658241
 H       0.333326       1.485317       5.308420
 C      -3.256424       0.023124      -2.770403
 C      -2.672084       1.228413      -2.936071
 H      -3.852473      -0.582140      -3.434530
 H      -2.646995       1.902701      -3.777224
 C      -2.206634       0.546825      -0.803066
 N      -2.975489      -0.384883      -1.466724
 N      -2.044781       1.549825      -1.731249
 C      -3.664381      -1.519140      -0.902736
 C      -4.701087      -1.289912       0.014526
 C      -3.337339      -2.811984      -1.336665
 C      -5.389323      -2.395646       0.523047
 C      -4.062365      -3.885069      -0.809571
 C      -5.082170      -3.701335       0.129351
 H      -6.193992      -2.227741       1.235218
 H      -3.815021      -4.891850      -1.138385
 C      -1.577118       2.904454      -1.547491
 C      -2.427322       3.816718      -0.899869
 C      -0.381067       3.315872      -2.151574
 C      -2.031283       5.154038      -0.827952
 C      -0.025079       4.666739      -2.050453
 C      -0.828987       5.597693      -1.389380
 H      -2.680814       5.865645      -0.323376
 H       0.906201       4.994105      -2.506715
 C      -2.207544      -3.072323      -2.296473
 H      -1.238422      -2.894484      -1.819958
 H      -2.225548      -4.114498      -2.630886
 H      -2.253140      -2.433743      -3.183779
 C      -5.072978       0.098907       0.461237
 H      -4.296974       0.534492       1.105899
 H      -5.195279       0.777435      -0.388808
 H      -6.009066       0.082342       1.027717
 C      -5.816428      -4.883291       0.711773
 H      -6.791929      -4.590011       1.113439
 H      -5.973305      -5.666385      -0.038399
 H      -5.244650      -5.334285       1.534211
 C       0.493707       2.354656      -2.906716
 H       0.023946       2.048744      -3.850615
 H       1.452619       2.823663      -3.151479
 H       0.672846       1.451964      -2.318549
 C      -3.731748       3.377431      -0.294567
 H      -4.335320       2.807856      -1.009665
 H      -3.559904       2.731303       0.572342
 H      -4.315562       4.242793       0.033450
 C      -0.394184       7.033755      -1.246950
 H       0.260418       7.338516      -2.070345
 H      -1.253448       7.712565      -1.217653
 H       0.166648       7.178645      -0.313200
Rh       0.803150      -0.135132       0.801262
 C       0.622739      -1.123011      -3.456212
 H       0.635324      -2.062938      -4.012399
 H       1.432740      -0.480744      -3.820520
 H      -0.319174      -0.598450      -3.641253
 O       1.063728      -2.541227      -1.572452
 C       0.804499      -1.389472      -1.966121
 O       0.663094      -0.335469      -1.236545
 C       4.238381      -2.272684      -2.861760
 C       5.137738      -3.326486      -2.660166
 C       6.036379      -3.271229      -1.590448
 C       6.028953      -2.172513      -0.723398
 C       5.121183      -1.115530      -0.906849
 C       4.229370      -1.180761      -1.992871
 H       3.534012      -2.308653      -3.687791
 H       5.139067      -4.180699      -3.331881
 H       6.741212      -4.082513      -1.427535
 H       6.718260      -2.139193       0.116586
 H       3.509302      -0.380620      -2.132315
 C       5.065392       0.016599       0.056386
 C       3.885755       0.200633       0.844082
 C       6.165580       0.865215       0.230703
 C       3.874772       1.281091       1.760956
 C       6.132783       1.927029       1.137768
 H       7.055552       0.693100      -0.371597
 C       4.972835       2.127439       1.895743
 H       2.983168       1.425265       2.358643
 H       6.991153       2.583820       1.248425
 H       4.927379       2.948154       2.609471
 O       2.893256      -0.666063       0.739440
 K       2.610108      -3.216486       0.371917

117
Rh3-SPhos
SCF Energy (RM06): -3775.844326 Hartree
Rh      -1.173882      -0.790524      -0.372833
 O       0.963628      -1.588421       1.811960
 C      -0.223615      -1.895037       2.152037
Rh       1.301265      -0.509822       0.080370
 O      -1.285473      -1.658286       1.496463
 C      -0.382580      -2.648385       3.451415
 H      -1.389032      -2.517235       3.853476
 H       0.361487      -2.317323       4.180381
 H      -0.220974      -3.717282       3.262879
 O       1.400033       0.472229      -1.765039
 C       0.404505       0.385535      -2.561514
 O       1.597543      -2.206185      -1.054964
 C       0.618169      -2.971928      -1.324975
 O      -0.745147      -0.060293      -2.272303
 C       0.633447       0.847821      -3.979766
 H       1.266223       1.739976      -3.996266
 H      -0.314183       1.057394      -4.479436
 H       1.153556       0.053962      -4.530599
 O      -0.586168      -2.709350      -1.060407
 C       0.944035      -4.296642      -1.971365
 H       1.764469      -4.183776      -2.685670
 H       0.065393      -4.711693      -2.469817
 H       1.271277      -4.998130      -1.193807
 C       1.947259       2.950071       2.618722
 H       1.203261       3.751793       2.537068
 H       2.925445       3.416092       2.771599
 H       1.691638       2.331624       3.482093
 O       2.632700       2.551762       0.365631
 C       1.960745       2.141707       1.326685
 O       1.205347       1.094339       1.357909
 C       6.436839       2.484725       0.434687
 C       7.307308       2.557620      -0.660419
 C       7.660834       1.385934      -1.337094
 C       7.144554       0.152335      -0.925616
 C       6.257970       0.065092       0.163045
 C       5.914290       1.253692       0.836381
 H       6.156203       3.388729       0.968995
 H       7.706829       3.516313      -0.979631
 H       8.336464       1.430604      -2.187351
 H       7.413736      -0.753530      -1.462571
 H       5.217790       1.207724       1.666771
 C       5.694786      -1.244357       0.582372
 C       4.271863      -1.432422       0.642069
 C       6.557989      -2.303251       0.891173
 C       3.811631      -2.703427       1.075602
 C       6.079981      -3.550407       1.298427
 H       7.630579      -2.129766       0.826722
 C       4.695653      -3.731462       1.394402
 H       2.743359      -2.858426       1.140473
 H       6.768857      -4.353506       1.544733
 H       4.295850      -4.690826       1.719067
 O       3.474758      -0.449639       0.278831
 K       3.839294       1.413732      -1.574052
 P      -2.121232       1.162342       0.373819
 C      -1.835601       2.770748      -0.537565
 H      -2.410702       3.519744       0.023074
 C      -2.416478       2.702059      -1.964287
 H      -1.934868       1.888258      -2.511157
 H      -3.481741       2.458466      -1.924083
 C      -2.211912       4.024802      -2.713938
 H      -2.602255       3.929409      -3.735764
 H      -2.797749       4.816546      -2.223650
 C      -0.736066       4.436194      -2.739062
 H      -0.612908       5.392921      -3.263012
 H      -0.161280       3.686845      -3.302761
 C      -0.181142       4.530212      -1.314396
 H       0.885748       4.788377      -1.331088
 H      -0.696911       5.342880      -0.781280
 C      -0.368758       3.216985      -0.544109
 H      -0.019709       3.347484       0.480197
 H       0.263300       2.442230      -0.980586
 C      -1.834330       1.458257       2.202852
 H      -0.804236       1.111270       2.331420
 C      -2.374974       2.054764       5.057948
 H      -3.413091       2.418489       5.051770
 H      -2.033917       2.087087       6.100833
 C      -2.349909       0.616647       4.526276
 H      -3.014260      -0.022692       5.122572
 H      -1.335233       0.204210       4.628607
 C      -2.768061       0.571169       3.051365
 H      -3.796069       0.945408       2.963364
 H      -2.765892      -0.454324       2.678796
 C      -1.510757       2.978622       4.191313
 H      -0.457973       2.685224       4.296012
 H      -1.586828       4.015145       4.544933
 C      -1.901444       2.911665       2.705183
 H      -1.239153       3.561022       2.126021
 H      -2.918905       3.303867       2.588339
 O      -3.799278      -0.241330      -2.872480
 C      -3.963922       1.063688       0.242239
 C      -4.735493       2.165296       0.658689
 H      -4.246515       3.058743       1.028414
 C      -6.125775       2.141590       0.604640
 H      -6.695145       3.005697       0.935482
 C      -6.777709       1.003590       0.123962
 C      -6.025390      -0.085575      -0.303337
 C      -4.619626      -0.072973      -0.255835
 C      -3.936891      -1.293822      -0.785230
 C      -3.901925      -2.471575      -0.002579
 C      -3.571694      -3.703983      -0.574745
 C      -3.289894      -3.760185      -1.938743
 H      -3.031916      -4.717024      -2.384690
 C      -3.326084      -2.626172      -2.746201
 H      -3.102359      -2.703062      -3.802891
 C      -3.660230      -1.394762      -2.168996
 C      -3.345626      -0.219631      -4.223441
 H      -2.300859      -0.535264      -4.287341
 H      -3.436192       0.817860      -4.550282
 H      -3.970606      -0.854632      -4.863618
 H      -3.531553      -4.604275       0.025646
 H      -6.524412      -0.969772      -0.690324
 H      -7.862569       0.968197       0.076205
 O      -4.246741      -2.308892       1.300821
 C      -4.012750      -3.393913       2.193934
 H      -2.969712      -3.720156       2.147997
 H      -4.233541      -3.010702       3.191912
 H      -4.677510      -4.239540       1.977723

105
Rh3
SCF Energy (RM06): -3319.536384 Hartree
Rh      -1.407602      -1.177383      -0.910837
 O       0.820192      -2.101453       1.130949
 C      -0.311166      -2.626640       1.378349
Rh       1.002212      -0.703459      -0.373678
 O      -1.393021      -2.434479       0.735988
 C      -0.384669      -3.540345       2.577213
 H      -1.187777      -4.271557       2.459039
 H      -0.599631      -2.933112       3.465532
 H       0.569774      -4.048623       2.735300
 O       0.989040       0.601044      -2.003880
 C      -0.005706       0.583256      -2.804743
 O       1.475790      -2.154788      -1.772123
 C       0.589665      -2.933140      -2.249504
 O      -1.101643      -0.028574      -2.620294
 C       0.158693       1.361040      -4.087253
 H       0.567197       2.353968      -3.874799
 H      -0.792609       1.459984      -4.612844
 H       0.871853       0.836327      -4.734639
 O      -0.648945      -2.839020      -2.015325
 C       1.078774      -4.062671      -3.123678
 H       1.925245      -3.736913      -3.734507
 H       0.276163      -4.437065      -3.763041
 H       1.424251      -4.881722      -2.480449
 C       1.014237       2.417455       2.655480
 H       0.135910       3.074222       2.658778
 H       1.887230       3.030168       2.899854
 H       0.872617       1.650344       3.420398
 O       1.739302       2.479322       0.378487
 C       1.184925       1.812399       1.266810
 O       0.677753       0.629486       1.148417
 C       4.990440       2.923894       1.559682
 C       5.988877       3.443638       0.727047
 C       6.768289       2.572913      -0.041463
 C       6.542451       1.192753       0.015760
 C       5.531261       0.660273       0.835038
 C       4.763355       1.547817       1.610873
 H       4.379904       3.592781       2.159909
 H       6.160095       4.515731       0.681316
 H       7.549403       2.965768      -0.687260
 H       7.139528       0.519249      -0.593900
 H       3.970294       1.152005       2.237415
 C       5.250221      -0.800711       0.841577
 C       3.988490      -1.274844       0.355442
 C       6.224923      -1.708722       1.270656
 C       3.774671      -2.675990       0.369684
 C       5.993205      -3.086422       1.275230
 H       7.177982      -1.317721       1.621856
 C       4.754810      -3.555911       0.824378
 H       2.827399      -3.047937       0.002893
 H       6.758147      -3.773898       1.625166
 H       4.550532      -4.625214       0.817559
 O       3.119587      -0.404672      -0.125875
 K       3.307090       1.807936      -1.521962
 P      -2.696041       0.419001       0.137780
 C      -2.736474       2.163869      -0.534357
 H      -3.445088       2.701767       0.108225
 C      -3.269595       2.265499      -1.976985
 H      -2.655683       1.649235      -2.639742
 H      -4.292629       1.880111      -2.032935
 C      -3.263953       3.720427      -2.469432
 H      -3.613389       3.753826      -3.509493
 H      -3.981674       4.305127      -1.875189
 C      -1.877150       4.359892      -2.347758
 H      -1.906438       5.402893      -2.688583
 H      -1.173441       3.828615      -3.004697
 C      -1.375599       4.280963      -0.903040
 H      -0.366060       4.703576      -0.819965
 H      -2.029694       4.889199      -0.260646
 C      -1.362162       2.835913      -0.392297
 H      -1.053054       2.825548       0.654245
 H      -0.606221       2.262538      -0.932916
 C      -2.468336       0.625362       1.986170
 H      -1.375567       0.645936       2.072437
 C      -3.082546       0.806029       4.893755
 H      -4.181615       0.768578       4.920502
 H      -2.742282       0.891455       5.933807
 C      -2.556130      -0.484924       4.257951
 H      -2.919383      -1.360795       4.811227
 H      -1.457849      -0.502533       4.318538
 C      -2.981758      -0.587964       2.787479
 H      -4.077234      -0.616958       2.741931
 H      -2.615763      -1.516957       2.350377
 C      -2.637364       2.031276       4.088357
 H      -1.546328       2.132986       4.163906
 H      -3.070233       2.946228       4.513326
 C      -3.024224       1.925241       2.603948
 H      -2.645236       2.806382       2.079585
 H      -4.116952       1.943313       2.511312
 C      -4.427817      -0.186566      -0.237010
 H      -4.497613      -0.018773      -1.320233
 C      -5.565811       0.607782       0.427305
 C      -4.610287      -1.704366      -0.037843
 C      -6.932507       0.140362      -0.094220
 H      -5.526611       0.463368       1.513412
 H      -5.444210       1.680907       0.243757
 C      -5.981342      -2.156733      -0.558538
 H      -3.812006      -2.245138      -0.561326
 H      -4.520766      -1.963230       1.022061
 C      -7.120751      -1.369087       0.099673
 H      -7.732397       0.694140       0.413811
 H      -7.009588       0.380697      -1.164775
 H      -6.019915      -2.005556      -1.647558
 H      -6.108269      -3.232544      -0.381950
 H      -7.139174      -1.594259       1.176246
 H      -8.088790      -1.687408      -0.307691

90
Rh4-1
SCF Energy (RM06): -2262.411286 Hartree
Rh       0.657639      -1.641739       0.003391
Rh      -1.633125      -0.685145      -0.550252
 P       2.082687       0.186690       0.090358
 O      -1.819875      -0.334793       1.402742
 C      -1.007531      -0.867667       2.226877
 O      -2.339454      -2.601310      -0.133442
 C      -1.586538      -3.615563       0.030316
 O       0.070368      -1.467643       1.910611
 C      -1.364627      -0.798910       3.681313
 H      -1.915838       0.120200       3.891421
 H      -0.469137      -0.858615       4.302074
 H      -2.014246      -1.651747       3.914982
 O      -0.320771      -3.570633       0.027040
 C      -2.260097      -4.952216       0.202070
 H      -3.273479      -4.829861       0.590372
 H      -1.673946      -5.594096       0.864407
 H      -2.322092      -5.440229      -0.778703
 C       2.091169       1.321226       1.561764
 H       2.914079       2.020543       1.359447
 C       2.405406       0.605546       2.890012
 H       1.662044      -0.176111       3.072572
 H       3.382099       0.113846       2.837325
 C       2.403565       1.597108       4.062850
 H       2.588730       1.052245       4.997131
 H       3.235340       2.305269       3.937299
 C       1.087464       2.377570       4.147318
 H       1.121244       3.090102       4.981016
 H       0.263948       1.679758       4.356613
 C       0.807997       3.107650       2.830311
 H      -0.150868       3.639487       2.875568
 H       1.586250       3.866725       2.664686
 C       0.790051       2.136906       1.644191
 H       0.639242       2.692291       0.718275
 H      -0.067947       1.465380       1.738662
 C       1.873241       1.260432      -1.396977
 H       0.820929       1.549087      -1.296559
 C       2.333485       2.598600      -3.979883
 H       3.385852       2.360242      -4.192924
 H       1.971374       3.210517      -4.815586
 C       1.531842       1.293207      -3.893364
 H       1.638728       0.717686      -4.821533
 H       0.464112       1.529088      -3.781470
 C       1.982351       0.443549      -2.697264
 H       3.019309       0.121248      -2.852053
 H       1.368901      -0.466185      -2.624735
 C       2.255066       3.391674      -2.669237
 H       1.218122       3.717269      -2.502590
 H       2.867103       4.299968      -2.735978
 C       2.713510       2.547454      -1.469826
 H       2.611360       3.130818      -0.548893
 H       3.775671       2.306902      -1.583241
 C       3.749190      -0.656102       0.145566
 H       3.792757      -1.027821       1.177862
 C       4.951075       0.280118      -0.069748
 C       3.846568      -1.896375      -0.767933
 C       6.269056      -0.468901       0.172863
 H       4.937051       0.650263      -1.101394
 H       4.886165       1.152911       0.589082
 C       5.173710      -2.634334      -0.538756
 H       3.012946      -2.586313      -0.569149
 H       3.771929      -1.596381      -1.819165
 C       6.378634      -1.705090      -0.727397
 H       7.114622       0.208049      -0.001834
 H       6.319704      -0.778485       1.226712
 H       5.184356      -3.038237       0.483921
 H       5.239480      -3.490956      -1.221063
 H       6.424736      -1.382221      -1.777739
 H       7.309885      -2.246854      -0.520122
 C      -5.547934      -1.098382       0.143826
 C      -5.408484      -1.708481      -1.111162
 C      -4.572207      -1.137727      -2.064391
 C      -3.867672       0.040067      -1.768798
 C      -4.001258       0.667038      -0.505174
 C      -4.856096       0.069340       0.444141
 H      -6.203130      -1.540291       0.889423
 H      -5.955744      -2.618751      -1.337708
 H      -4.467861      -1.588317      -3.047330
 H      -3.287142       0.527775      -2.547477
 H      -4.969698       0.535789       1.417741
 C      -3.368886       1.987749      -0.257971
 C      -2.006764       2.216525      -0.592767
 C      -4.139779       3.045563       0.244362
 C      -1.506159       3.532426      -0.502411
 C      -3.617171       4.332336       0.377410
 H      -5.178707       2.854782       0.501283
 C      -2.298746       4.572060      -0.022628
 H      -0.479187       3.713786      -0.803131
 H      -4.235378       5.137304       0.763467
 H      -1.879463       5.572647       0.048068
 O      -1.181290       1.245945      -0.992288

90
Rh4-2
SCF Energy (RM06): -2262.426388 Hartree
Rh      -0.613531      -0.872838      -1.482730
 O       1.135952      -2.701987       0.391358
 C      -0.036912      -3.173178       0.248554
Rh       1.682533      -0.954351      -0.596162
 O      -0.966777      -2.652224      -0.454914
 C      -0.363581      -4.436988       0.996204
 H       0.496784      -5.111256       0.997740
 H      -1.233353      -4.931838       0.559913
 H      -0.592250      -4.176396       2.036388
 P      -1.868822       0.344421      -0.051166
 O       2.043130       0.802958      -1.650288
 C       1.156040       1.254785      -2.443736
 O      -0.015387       0.772415      -2.596218
 C       1.533109       2.441600      -3.287276
 H       2.182549       3.114527      -2.722160
 H       0.643994       2.971757      -3.633124
 H       2.092371       2.086206      -4.161798
 C      -1.622181       2.192000      -0.007958
 H      -2.324175       2.499450       0.778958
 C      -2.040270       2.929465      -1.294750
 H      -1.410810       2.603696      -2.127599
 H      -3.075856       2.695124      -1.556757
 C      -1.914366       4.449616      -1.106310
 H      -2.182645       4.951694      -2.044292
 H      -2.643655       4.776926      -0.351150
 C      -0.508521       4.862558      -0.658438
 H      -0.463279       5.948023      -0.504589
 H       0.211653       4.621714      -1.453612
 C      -0.110552       4.121871       0.621326
 H       0.912932       4.382492       0.919392
 H      -0.770974       4.433075       1.443874
 C      -0.210526       2.603498       0.439223
 H       0.059418       2.100317       1.365650
 H       0.522712       2.279070      -0.301581
 C      -1.782636      -0.252921       1.718006
 H      -0.714899      -0.471239       1.833788
 C      -2.608669      -1.050623       4.460475
 H      -3.694534      -0.877176       4.465443
 H      -2.341868      -1.430244       5.454802
 C      -2.273114      -2.085208       3.382346
 H      -2.834690      -3.012872       3.549758
 H      -1.205642      -2.343112       3.439939
 C      -2.584481      -1.545014       1.980133
 H      -3.656542      -1.327449       1.915387
 H      -2.364543      -2.302072       1.229883
 C      -1.885968       0.271930       4.187392
 H      -0.802959       0.120923       4.299864
 H      -2.179002       1.029905       4.924540
 C      -2.163661       0.808777       2.773939
 H      -1.596555       1.731386       2.634693
 H      -3.226711       1.060538       2.674420
 C      -3.568645       0.138988      -0.789188
 H      -3.498549       0.728009      -1.712131
 C      -4.692281       0.749091       0.073013
 C      -3.888941      -1.304708      -1.225916
 C      -6.038926       0.663798      -0.659855
 H      -4.762144       0.207968       1.022823
 H      -4.465544       1.792806       0.314205
 C      -5.244473      -1.361222      -1.942981
 H      -3.102763      -1.671140      -1.898888
 H      -3.904333      -1.973219      -0.360216
 C      -6.364330      -0.775131      -1.075926
 H      -6.829695       1.065617      -0.014299
 H      -6.002359       1.301148      -1.554990
 H      -5.179035      -0.792666      -2.882062
 H      -5.470675      -2.400043      -2.213504
 H      -6.486395      -1.394254      -0.175212
 H      -7.318417      -0.807309      -1.616466
 C       5.410885      -0.402516      -1.851871
 C       5.127696      -1.776992      -1.906974
 C       4.407232      -2.371050      -0.876720
 C       3.939001      -1.592747       0.201768
 C       4.186773      -0.199588       0.239090
 C       4.946310       0.374798      -0.797792
 H       5.988179       0.061224      -2.646884
 H       5.488522      -2.374375      -2.738912
 H       4.214351      -3.439978      -0.882379
 H       3.498090      -2.083188       1.063534
 H       5.145394       1.441551      -0.776556
 C       3.691216       0.622480       1.369500
 C       2.329812       0.594445       1.763938
 C       4.590490       1.430748       2.083722
 C       1.942131       1.315733       2.913818
 C       4.192049       2.167529       3.196378
 H       5.628916       1.450671       1.763080
 C       2.859782       2.089759       3.616039
 H       0.905085       1.264194       3.228898
 H       4.909936       2.777260       3.736422
 H       2.527569       2.641688       4.491562
 O       1.350170      -0.058093       1.118417

97
Rh4
SCF Energy (RM06): -2491.073649 Hartree
Rh      -0.528215      -1.528174      -0.392522
 O       1.325944      -1.419280       2.144441
 C       0.187090      -1.918709       2.407569
Rh       1.693922      -0.645429       0.259145
 O      -0.775100      -2.069582       1.585800
 C      -0.067247      -2.335824       3.833609
 H       0.862598      -2.642912       4.318328
 H      -0.801552      -3.143586       3.875895
 H      -0.471097      -1.474384       4.380220
 P      -1.992348       0.257576      -0.218871
 O       1.890704       0.000626      -1.696895
 C       1.077748      -0.433785      -2.573230
 O       2.464777      -2.456955      -0.384663
 C       1.714386      -3.447240      -0.652812
 O       0.005932      -1.085016      -2.345188
 C       1.426686      -0.169378      -4.015540
 H       1.953531       0.782973      -4.111375
 H       0.532528      -0.172543      -4.642115
 H       2.097809      -0.964990      -4.363519
 O       0.448441      -3.404540      -0.653770
 C       2.386542      -4.763976      -0.953102
 H       3.411397      -4.608525      -1.297666
 H       1.818031      -5.323115      -1.700899
 H       2.417235      -5.361783      -0.033618
 C      -1.952837       1.622585      -1.496425
 H      -2.759193       2.302533      -1.192843
 C      -2.273205       1.155455      -2.929936
 H      -1.543468       0.403474      -3.243208
 H      -3.259838       0.683625      -2.969902
 C      -2.255303       2.338876      -3.909939
 H      -2.447209       1.970999      -4.926127
 H      -3.079401       3.023286      -3.660157
 C      -0.932228       3.110436      -3.859524
 H      -0.962820       3.963087      -4.549992
 H      -0.116391       2.455272      -4.197301
 C      -0.639550       3.582499      -2.432401
 H       0.326657       4.101630      -2.384880
 H      -1.405966       4.310356      -2.126814
 C      -0.633699       2.408139      -1.448004
 H      -0.451754       2.775047      -0.439464
 H       0.201910       1.743024      -1.675770
 C      -2.066893       1.120250       1.438564
 H      -1.001436       1.227681       1.672767
 C      -3.152380       2.318125       3.936218
 H      -4.240675       2.239654       3.796832
 H      -2.990373       2.793666       4.912030
 C      -2.544560       0.912063       3.913516
 H      -3.006488       0.281436       4.684210
 H      -1.472117       0.972105       4.150936
 C      -2.720498       0.257481       2.536925
 H      -3.793150       0.156147       2.332765
 H      -2.296026      -0.746315       2.539455
 C      -2.560726       3.184136       2.819389
 H      -1.494337       3.353611       3.025533
 H      -3.040447       4.171231       2.804098
 C      -2.700687       2.526649       1.436634
 H      -2.226934       3.172207       0.692708
 H      -3.763103       2.456692       1.171800
 C      -3.616358      -0.589919      -0.595781
 H      -3.502464      -0.839187      -1.659078
 C      -4.866538       0.297678      -0.459262
 C      -3.799414      -1.936403       0.132194
 C      -6.114073      -0.441387      -0.964756
 H      -5.008621       0.569952       0.593186
 H      -4.737359       1.232255      -1.015753
 C      -5.050154      -2.661230      -0.383074
 H      -2.914406      -2.567842      -0.016536
 H      -3.890133      -1.777891       1.211190
 C      -6.301351      -1.784557      -0.249041
 H      -6.999904       0.191870      -0.828218
 H      -6.012702      -0.617865      -2.045589
 H      -4.903689      -2.923327      -1.441342
 H      -5.182717      -3.603759       0.163217
 H      -6.499410      -1.600529       0.817157
 H      -7.178124      -2.309495      -0.648913
 C       5.646432      -0.402364      -0.716472
 C       5.619729      -1.345464       0.322201
 C       4.770178      -1.149063       1.403840
 C       3.940528      -0.016911       1.457645
 C       3.961307       0.941893       0.418004
 C       4.829315       0.720942      -0.671575
 H       6.311589      -0.549211      -1.563448
 H       6.263245      -2.219676       0.281361
 H       4.744681      -1.864633       2.220816
 H       3.354166       0.175053       2.349902
 H       4.854716       1.445952      -1.479406
 C       3.202395       2.210796       0.550768
 C       1.825062       2.222426       0.916893
 C       3.882155       3.428356       0.388521
 C       1.234026       3.476338       1.210063
 C       3.266503       4.657030       0.624671
 H       4.931354       3.397852       0.103912
 C       1.936521       4.667034       1.060186
 H       0.197919       3.486276       1.532692
 H       3.819514       5.583195       0.498605
 H       1.439038       5.609299       1.278512
 O       1.063099       1.141091       0.989224

103
Rh5-K2CO3
SCF Energy (RM06): -3954.833242 Hartree
Rh      -0.728434      -1.384721      -0.422245
 O       1.209107      -0.831580       2.001187
 C       0.221543      -1.575174       2.339600
Rh       1.106264       0.158085       0.172566
 O      -0.719458      -1.946145       1.574812
 C       0.165705      -2.045802       3.769061
 H       1.110275      -1.862141       4.286390
 H      -0.089565      -3.108328       3.810853
 H      -0.626640      -1.489022       4.284361
 P      -2.749745      -0.263487      -0.234129
 O       0.936482       0.928129      -1.730732
 C       0.326673       0.234085      -2.608004
 O       2.406276      -1.241024      -0.719212
 C       1.989326      -2.430005      -0.971533
 O      -0.427918      -0.767832      -2.375206
 C       0.537261       0.616429      -4.048765
 H       0.776440       1.678733      -4.132305
 H      -0.342169       0.375572      -4.649900
 H       1.387445       0.041147      -4.438090
 O       0.811773      -2.815825      -0.744430
 C       2.964016      -3.405435      -1.580180
 H       3.953682      -3.294076      -1.123591
 H       3.033664      -3.204810      -2.658791
 H       2.599676      -4.427770      -1.459142
 C      -3.163108       1.151668      -1.384286
 H      -4.159828       1.480212      -1.063951
 C      -3.277350       0.750080      -2.867938
 H      -2.337335       0.307130      -3.206845
 H      -4.055043      -0.008099      -3.000404
 C      -3.621737       1.965403      -3.742936
 H      -3.653387       1.654835      -4.795117
 H      -4.631353       2.318084      -3.486037
 C      -2.627671       3.115430      -3.550993
 H      -2.911534       3.971843      -4.175854
 H      -1.629980       2.793658      -3.883636
 C      -2.559571       3.521903      -2.076497
 H      -1.823314       4.322257      -1.925907
 H      -3.534909       3.924870      -1.765687
 C      -2.195069       2.327818      -1.188180
 H      -2.193991       2.638633      -0.144435
 H      -1.174056       2.008007      -1.408976
 C      -3.192012       0.321474       1.486403
 H      -2.247915       0.772168       1.813335
 C      -4.780410       0.733532       3.971450
 H      -5.744755       0.268029       3.720066
 H      -4.869047       1.115970       4.996272
 C      -3.677775      -0.326016       3.883629
 H      -3.898570      -1.167389       4.553032
 H      -2.724091       0.107688       4.219272
 C      -3.522229      -0.839819       2.446351
 H      -4.463928      -1.311002       2.142303
 H      -2.744133      -1.602168       2.402278
 C      -4.503060       1.884402       2.999625
 H      -3.601126       2.418242       3.329811
 H      -5.324173       2.612283       3.020640
 C      -4.297535       1.395810       1.556158
 H      -4.047770       2.255305       0.928616
 H      -5.239524       0.982005       1.176289
 C      -3.920503      -1.608794      -0.803347
 H      -3.690143      -1.677238      -1.874535
 C      -5.413251      -1.251491      -0.671810
 C      -3.618604      -3.005114      -0.218521
 C      -6.291759      -2.329737      -1.321532
 H      -5.677204      -1.163050       0.388256
 H      -5.616247      -0.279069      -1.132878
 C      -4.514683      -4.068283      -0.870501
 H      -2.566501      -3.274344      -0.387282
 H      -3.776268      -3.009422       0.864206
 C      -6.000631      -3.716054      -0.735861
 H      -7.350027      -2.071540      -1.189076
 H      -6.100560      -2.345409      -2.404421
 H      -4.257679      -4.148035      -1.936967
 H      -4.309975      -5.047219      -0.419088
 H      -6.279147      -3.724358       0.328150
 H      -6.616950      -4.476415      -1.231850
 C       4.386362       2.718888      -1.077658
 C       4.989903       1.807457      -0.199301
 C       4.287841       1.360930       0.921806
 C       2.993627       1.837401       1.183853
 C       2.395657       2.791224       0.325513
 C       3.104447       3.198525      -0.820187
 H       4.922968       3.061881      -1.959344
 H       5.990392       1.417089      -0.367770
 H       4.782538       0.656486       1.588405
 H       2.645235       3.912639      -1.497146
 C       1.136800       3.463889       0.716869
 C       0.016498       2.742649       1.212604
 C       1.096740       4.869396       0.702193
 C      -1.040100       3.486992       1.792479
 C       0.016654       5.585782       1.212419
 H       1.961085       5.403904       0.316054
 C      -1.045369       4.876328       1.785484
 H      -1.874814       2.937064       2.211379
 H       0.018931       6.671582       1.195373
 H      -1.888628       5.407230       2.221039
 O      -0.125608       1.426375       1.151180
 K       3.748916      -2.063351       1.988060
 O       6.173463      -1.156382       1.837424
 C       6.205591      -1.402157       0.565484
 O       6.915225      -0.699541      -0.252437
 O       5.434391      -2.358277       0.081303
 K       4.897735      -0.782887      -1.926917
 H       2.504231       1.580942       2.119600

103
Rh5-KHCO3
SCF Energy (RM06): -3355.468821 Hartree
Rh      -0.310691      -0.958058      -1.049866
 O       1.807794      -0.652191       1.292270
 C       1.257830      -1.808240       1.281917
Rh       1.207418       0.763560      -0.107926
 O       0.353196      -2.188745       0.477047
 C       1.756772      -2.818067       2.279712
 H       2.259400      -2.326296       3.115746
 H       2.471558      -3.467540       1.759702
 H       0.931638      -3.434157       2.646540
 P      -2.383790      -0.649634      -0.055345
 O       0.553514       1.996765      -1.627452
 C      -0.169827       1.526971      -2.562576
 O       2.668832       0.005844      -1.396257
 C       2.448343      -0.993265      -2.168185
 O      -0.688646       0.364100      -2.594274
 C      -0.418575       2.426819      -3.744708
 H      -0.582440       3.454050      -3.408576
 H      -1.273142       2.079598      -4.327851
 H       0.472573       2.420368      -4.384651
 O       1.343913      -1.595460      -2.237243
 C       3.604579      -1.501367      -2.989015
 H       4.360289      -0.724618      -3.130783
 H       3.254171      -1.864865      -3.958601
 H       4.048195      -2.346019      -2.445990
 C      -3.475900       0.709214      -0.725044
 H      -4.396448       0.638054      -0.131314
 C      -3.875329       0.531720      -2.202744
 H      -2.975811       0.510771      -2.824940
 H      -4.395920      -0.419670      -2.349247
 C      -4.796960       1.673547      -2.659530
 H      -5.035021       1.543704      -3.723075
 H      -5.748381       1.607529      -2.111506
 C      -4.172905       3.051719      -2.414298
 H      -4.865372       3.843605      -2.727233
 H      -3.268939       3.155895      -3.031239
 C      -3.796468       3.218159      -0.939072
 H      -3.310761       4.187621      -0.768051
 H      -4.710938       3.208447      -0.327658
 C      -2.864176       2.094906      -0.473525
 H      -2.639186       2.218286       0.583467
 H      -1.906584       2.180021      -0.990839
 C      -2.414303      -0.456862       1.801053
 H      -1.578517       0.235526       1.955666
 C      -3.112520      -0.822461       4.664428
 H      -3.956749      -1.526856       4.632951
 H      -2.932026      -0.590121       5.721732
 C      -1.882254      -1.492496       4.043132
 H      -1.654234      -2.432173       4.562558
 H      -1.005727      -0.839183       4.165836
 C      -2.099115      -1.767252       2.549374
 H      -2.938432      -2.464200       2.437192
 H      -1.221466      -2.253348       2.124058
 C      -3.489527       0.450353       3.898762
 H      -2.693259       1.197299       4.028093
 H      -4.405736       0.889574       4.313811
 C      -3.682563       0.188746       2.396123
 H      -3.915351       1.135676       1.902625
 H      -4.544808      -0.472678       2.246508
 C      -3.293132      -2.196358      -0.587138
 H      -3.396312      -2.046419      -1.669969
 C      -4.710005      -2.326768       0.002726
 C      -2.487292      -3.499515      -0.415885
 C      -5.448605      -3.524903      -0.610522
 H      -4.641087      -2.462210       1.088361
 H      -5.284050      -1.409930      -0.168593
 C      -3.244534      -4.686942      -1.026481
 H      -1.507621      -3.400025      -0.897263
 H      -2.297141      -3.694639       0.644040
 C      -4.652815      -4.823397      -0.436373
 H      -6.441555      -3.618825      -0.152802
 H      -5.608491      -3.338142      -1.682458
 H      -3.321526      -4.542687      -2.114315
 H      -2.671081      -5.609028      -0.867601
 H      -4.574195      -5.057542       0.635483
 H      -5.183090      -5.661046      -0.906760
 C       4.257176       3.377680      -0.842867
 C       4.995522       2.612293       0.070881
 C       4.370564       2.127712       1.220815
 C       3.015060       2.395442       1.458819
 C       2.277669       3.213174       0.573281
 C       2.924911       3.685578      -0.588603
 H       4.734677       3.755321      -1.742813
 H       6.049088       2.412714      -0.107020
 H       4.943965       1.586620       1.971729
 H       2.551490       2.053237       2.378670
 H       2.368242       4.307116      -1.282136
 C       0.950319       3.735158       0.996570
 C      -0.082955       2.864570       1.440334
 C       0.768464       5.123067       1.084308
 C      -1.195848       3.440645       2.095137
 C      -0.375138       5.678835       1.659480
 H       1.565567       5.772807       0.730486
 C      -1.342163       4.821328       2.194964
 H      -1.952841       2.776618       2.499897
 H      -0.490247       6.756892       1.722267
 H      -2.222580       5.228838       2.686271
 O      -0.046233       1.546051       1.277161
 C       4.980077      -3.780561       0.405622
 O       5.866640      -3.089478       0.956931
 O       3.943753      -3.383526      -0.206045
 K       4.512489      -0.875830       0.462710
 O       5.155520      -5.151140       0.485026
 H       4.390529      -5.529148       0.016360

105
Rh5-KOAc
SCF Energy (RM06): -3319.517432 Hartree
Rh      -0.286467      -0.985592      -1.019081
 O       1.835086      -0.571857       1.305707
 C       1.325058      -1.746138       1.317393
Rh       1.172895       0.799583      -0.109408
 O       0.414935      -2.163214       0.537272
 C       1.891685      -2.731247       2.302664
 H       2.332368      -2.216668       3.160053
 H       2.675415      -3.294060       1.778281
 H       1.121194      -3.430709       2.636246
 P      -2.378642      -0.707634      -0.052420
 O       0.471008       1.984904      -1.645793
 C      -0.223483       1.471165      -2.579633
 O       2.652032       0.072290      -1.396527
 C       2.470124      -0.962207      -2.130968
 O      -0.693614       0.287056      -2.597794
 C      -0.496431       2.340868      -3.778880
 H      -0.688147       3.369641      -3.463168
 H      -1.340405       1.959141      -4.355958
 H       0.394978       2.345545      -4.418593
 O       1.389658      -1.609599      -2.176688
 C       3.645496      -1.458255      -2.931226
 H       4.373036      -0.660663      -3.101804
 H       3.310981      -1.871523      -3.886359
 H       4.116693      -2.264449      -2.353280
 C      -3.501212       0.619629      -0.736911
 H      -4.424709       0.521246      -0.151645
 C      -3.883522       0.430936      -2.217862
 H      -2.979185       0.432455      -2.833155
 H      -4.378055      -0.533686      -2.367845
 C      -4.831698       1.547236      -2.683575
 H      -5.055946       1.410493      -3.749258
 H      -5.786131       1.455118      -2.144666
 C      -4.248683       2.942271      -2.433067
 H      -4.959830       3.714435      -2.753298
 H      -3.341823       3.071544      -3.040972
 C      -3.891719       3.118904      -0.954281
 H      -3.435357       4.101670      -0.778387
 H      -4.811414       3.082924      -0.351762
 C      -2.932105       2.022433      -0.480533
 H      -2.720287       2.152064       0.578539
 H      -1.972829       2.135812      -0.990016
 C      -2.440136      -0.516262       1.802746
 H      -1.633494       0.207605       1.968456
 C      -3.173422      -0.922012       4.652380
 H      -3.988185      -1.659153       4.600327
 H      -3.022882      -0.689330       5.714285
 C      -1.905481      -1.537972       4.051571
 H      -1.648379      -2.469831       4.571497
 H      -1.059492      -0.849278       4.193822
 C      -2.081858      -1.814799       2.552757
 H      -2.886864      -2.548021       2.421959
 H      -1.174991      -2.258527       2.142270
 C      -3.585552       0.339385       3.886082
 H      -2.820983       1.115752       4.032819
 H      -4.525301       0.740999       4.286315
 C      -3.741850       0.077297       2.379424
 H      -4.002871       1.016592       1.885218
 H      -4.575180      -0.616386       2.212783
 C      -3.234344      -2.278970      -0.597942
 H      -3.345344      -2.121360      -1.678729
 C      -4.643675      -2.475361      -0.010286
 C      -2.370404      -3.546292      -0.445038
 C      -5.328642      -3.699111      -0.635406
 H      -4.570910      -2.617331       1.074119
 H      -5.255573      -1.581793      -0.174801
 C      -3.075739      -4.759942      -1.065402
 H      -1.399416      -3.394113      -0.933114
 H      -2.162567      -3.743229       0.611366
 C      -4.475506      -4.962676      -0.473822
 H      -6.316307      -3.841860      -0.178934
 H      -5.496747      -3.509399      -1.705579
 H      -3.161633      -4.608520      -2.151566
 H      -2.462429      -5.657695      -0.916616
 H      -4.384349      -5.202259       0.595825
 H      -4.969355      -5.818828      -0.950499
 C       4.111332       3.540990      -0.871763
 C       4.883464       2.808768       0.041245
 C       4.282793       2.303141       1.195033
 C       2.918608       2.516675       1.437340
 C       2.145165       3.300722       0.552095
 C       2.768349       3.795196      -0.613609
 H       4.569872       3.935165      -1.774466
 H       5.943458       2.650880      -0.140203
 H       4.880115       1.788044       1.945528
 H       2.472933       2.159569       2.360337
 H       2.184632       4.391879      -1.306801
 C       0.800202       3.770024       0.981296
 C      -0.193202       2.859525       1.435898
 C       0.563525       5.149790       1.068942
 C      -1.321316       3.391712       2.102139
 C      -0.595847       5.660221       1.654354
 H       1.330651       5.830487       0.707119
 C      -1.522103       4.765488       2.201168
 H      -2.047299       2.698341       2.514782
 H      -0.753660       6.732881       1.716685
 H      -2.413166       5.138186       2.700874
 O      -0.107493       1.543784       1.272304
 C       5.246198      -3.590743       0.389127
 O       6.123830      -2.794089       0.827570
 O       4.126867      -3.250493      -0.111856
 K       4.548097      -0.701887       0.469358
 C       5.518979      -5.095183       0.498956
 H       5.211114      -5.609505      -0.418031
 H       6.573993      -5.301141       0.701739
 H       4.919840      -5.509829       1.320742

112
Rh5-tBuOK
SCF Energy (RM06): -3324.026503 Hartree
Rh      -0.072883      -0.910557      -0.963239
 O       1.732610       0.117536       1.435168
 C       1.617955      -1.159456       1.426718
Rh       0.799362       1.224871      -0.053624
 O       0.884284      -1.829157       0.635546
 C       2.497044      -1.919274       2.375160
 H       2.630402      -1.370114       3.311668
 H       3.472557      -2.010006       1.860236
 H       2.098260      -2.917033       2.571032
 P      -2.193726      -1.214414      -0.072195
 O      -0.113176       2.121655      -1.679914
 C      -0.621022       1.413180      -2.605670
 O       2.512963       0.890107      -1.194035
 C       2.657695      -0.169212      -1.901933
 O      -0.767452       0.146927      -2.585943
 C      -1.076569       2.140952      -3.843765
 H      -1.592021       3.064958      -3.568097
 H      -1.729759       1.511721      -4.450617
 H      -0.194447       2.412892      -4.436550
 O       1.762162      -1.046527      -2.035112
 C       4.009564      -0.405167      -2.511163
 H       4.495925       0.537877      -2.777199
 H       3.939507      -1.056927      -3.385157
 H       4.597196      -0.917305      -1.727055
 C      -3.617188      -0.276004      -0.835541
 H      -4.496929      -0.606481      -0.267934
 C      -3.881656      -0.611951      -2.315925
 H      -2.990806      -0.383248      -2.908246
 H      -4.089403      -1.679758      -2.436707
 C      -5.081513       0.185579      -2.851154
 H      -5.223427      -0.043301      -3.915164
 H      -5.992636      -0.145755      -2.331567
 C      -4.910029       1.694589      -2.645486
 H      -5.792776       2.231306      -3.015954
 H      -4.051466       2.046423      -3.235229
 C      -4.668406       2.012004      -1.166943
 H      -4.504420       3.087562      -1.020872
 H      -5.564598       1.745507      -0.587248
 C      -3.463975       1.237223      -0.622713
 H      -3.334633       1.454569       0.435339
 H      -2.553551       1.591983      -1.110409
 C      -2.367714      -0.976192       1.770641
 H      -1.806283      -0.045635       1.914672
 C      -3.028640      -1.430179       4.628604
 H      -3.602614      -2.368353       4.611430
 H      -2.975117      -1.109835       5.676962
 C      -1.624400      -1.695183       4.075308
 H      -1.130726      -2.490653       4.648354
 H      -1.008493      -0.790780       4.189069
 C      -1.676063      -2.082801       2.591353
 H      -2.235364      -3.020684       2.489041
 H      -0.669654      -2.268617       2.216675
 C      -3.760440      -0.377507       3.788877
 H      -3.248925       0.589884       3.896996
 H      -4.784332      -0.237281       4.158498
 C      -3.799327      -0.751241       2.298291
 H      -4.303469       0.047860       1.748751
 H      -4.396776      -1.661184       2.163213
 C      -2.558465      -2.980760      -0.564859
 H      -2.685150      -2.901224      -1.652412
 C      -3.868245      -3.544746       0.016026
 C      -1.374373      -3.944070      -0.348165
 C      -4.165478      -4.937094      -0.558259
 H      -3.783789      -3.617230       1.106423
 H      -4.703459      -2.868013      -0.194856
 C      -1.695630      -5.334307      -0.913566
 H      -0.477093      -3.545228      -0.838276
 H      -1.138551      -4.026215       0.717691
 C      -2.994356      -5.898699      -0.325890
 H      -5.083533      -5.333700      -0.106393
 H      -4.354227      -4.848864      -1.638122
 H      -1.796578      -5.262375      -2.006589
 H      -0.857439      -6.014399      -0.715535
 H      -2.864409      -6.054409       0.755216
 H      -3.214746      -6.880241      -0.764166
 C       2.982159       4.553171      -0.836597
 C       3.860555       4.082427       0.149851
 C       3.342287       3.495615       1.304698
 C       1.956676       3.368393       1.475786
 C       1.062023       3.889963       0.514124
 C       1.606400       4.472527      -0.650953
 H       3.377676       5.007627      -1.740823
 H       4.934780       4.189692       0.022362
 H       4.005801       3.184305       2.109835
 H       1.563832       2.953720       2.398690
 H       0.931592       4.869745      -1.401921
 C      -0.380024       4.022243       0.857211
 C      -1.139611       2.908566       1.311994
 C      -0.958147       5.299842       0.860492
 C      -2.401430       3.165251       1.896710
 C      -2.240548       5.524159       1.363347
 H      -0.365240       6.136942       0.499088
 C      -2.943954       4.447135       1.913595
 H      -2.952961       2.328402       2.313663
 H      -2.664237       6.524108       1.361721
 H      -3.926955       4.602951       2.351858
 O      -0.717911       1.652428       1.220457
 K       4.475183       0.631664       0.771807
 O       4.997716      -1.670535       0.324554
 C       5.519214      -2.926347       0.111417
 C       5.998628      -3.557137       1.443833
 H       6.753090      -2.908803       1.909510
 H       5.157856      -3.647080       2.143762
 H       6.440199      -4.556334       1.316124
 C       6.730439      -2.862997      -0.853922
 H       6.421296      -2.443697      -1.820158
 H       7.503525      -2.204246      -0.435705
 H       7.186494      -3.845991      -1.042277
 C       4.452124      -3.864973      -0.512331
 H       4.824465      -4.883866      -0.694172
 H       3.582695      -3.935051       0.153531
 H       4.106765      -3.454274      -1.469524

115
Rh5
SCF Energy (RM06): -3512.628563 Hartree
Rh       0.337254       0.728205      -1.242542
 O      -1.588992      -0.589520       0.906683
 C      -1.759023       0.676729       0.815091
Rh      -0.073907      -1.481844      -0.201280
 O      -1.111918       1.454530       0.048966
 C      -2.786039       1.292836       1.725690
 H      -3.651458       0.634869       1.829445
 H      -3.100179       2.266544       1.346530
 H      -2.333261       1.428662       2.715985
 P       2.072348       1.704343      -0.045929
 O       1.405319      -2.195186      -1.456313
 C       1.857039      -1.461441      -2.392304
 O      -1.461749      -1.817527      -1.724535
 C      -1.741125      -0.921072      -2.597186
 O       1.613206      -0.220794      -2.555910
 C       2.747828      -2.128215      -3.407707
 H       3.396453      -2.859573      -2.918835
 H       3.346726      -1.392207      -3.947011
 H       2.117319      -2.664681      -4.127933
 O      -1.193956       0.212200      -2.640552
 C      -2.827895      -1.237036      -3.591615
 H      -3.002059      -2.313853      -3.660681
 H      -2.569255      -0.837873      -4.576251
 H      -3.743961      -0.738659      -3.251205
 C       3.822853       1.128678      -0.361696
 H       4.435888       1.763220       0.291548
 C       4.321057       1.351856      -1.803243
 H       3.678043       0.809617      -2.502321
 H       4.269471       2.412116      -2.068883
 C       5.774966       0.877739      -1.958472
 H       6.089680       1.012230      -3.001310
 H       6.427578       1.516904      -1.345762
 C       5.957048      -0.581438      -1.526852
 H       7.008772      -0.878785      -1.626865
 H       5.375839      -1.233353      -2.194597
 C       5.475514      -0.779313      -0.086808
 H       5.565955      -1.831254       0.213680
 H       6.116136      -0.198344       0.593178
 C       4.020976      -0.327989       0.078653
 H       3.716181      -0.447864       1.115478
 H       3.367380      -0.984819      -0.499396
 C       1.880059       1.779687       1.809546
 H       1.527891       0.765291       2.029710
 C       1.784053       2.824048       4.589046
 H       2.116069       3.866797       4.478031
 H       1.580486       2.667213       5.656005
 C       0.511145       2.615894       3.761736
 H      -0.266820       3.326582       4.069109
 H       0.113611       1.607190       3.947605
 C       0.794253       2.776751       2.262281
 H       1.137534       3.801530       2.076912
 H      -0.121544       2.636789       1.688438
 C       2.901312       1.886487       4.118901
 H       2.614352       0.847577       4.336032
 H       3.826029       2.082552       4.676625
 C       3.174999       2.019235       2.612130
 H       3.951906       1.303365       2.331890
 H       3.567225       3.021075       2.397353
 C       2.079045       3.419975      -0.792040
 H       2.444014       3.228464      -1.809494
 C       3.054821       4.408487      -0.128262
 C       0.673946       4.030326      -0.962241
 C       3.108112       5.728141      -0.911468
 H       2.729213       4.611436       0.898511
 H       4.057583       3.972248      -0.064543
 C       0.748725       5.353146      -1.736656
 H       0.027337       3.324675      -1.499915
 H       0.208463       4.201895       0.013237
 C       1.712434       6.342588      -1.071018
 H       3.781065       6.431133      -0.404362
 H       3.536611       5.538660      -1.906476
 H       1.091768       5.149841      -2.761856
 H      -0.254790       5.789743      -1.817452
 H       1.322345       6.615223      -0.079371
 H       1.769171       7.269297      -1.655909
 C      -0.888915      -5.434874      -0.793195
 C      -2.087132      -5.183217      -0.110114
 C      -2.077964      -4.337535       1.000064
 C      -0.884863      -3.736690       1.424709
 C       0.337149      -4.028635       0.777963
 C       0.306055      -4.879629      -0.347200
 H      -0.887643      -6.089265      -1.660573
 H      -3.011160      -5.656238      -0.432399
 H      -2.985763      -4.182076       1.580819
 H      -0.880495      -3.117613       2.316257
 H       1.235949      -5.107253      -0.857842
 C       1.614663      -3.637785       1.432653
 C       1.867463      -2.293808       1.822051
 C       2.517009      -4.645633       1.804025
 C       2.946470      -2.054609       2.704951
 C       3.627250      -4.378301       2.605960
 H       2.311184      -5.666009       1.488924
 C       3.813679      -3.075735       3.081867
 H       3.100316      -1.041467       3.062861
 H       4.308162      -5.176690       2.885788
 H       4.646199      -2.849132       3.743830
 O       1.142786      -1.262766       1.403935
 C      -5.379234       0.419892      -0.222452
 O      -5.628559      -0.411887       0.693584
 O      -4.539380       0.292059      -1.151858
 K      -3.759627      -2.045625      -0.214648
 O      -6.056492       1.625045      -0.263631
 C      -7.114183       1.952558       0.680765
 C      -6.575599       2.021454       2.113187
 H      -6.253317       1.036015       2.451783
 H      -5.724195       2.710161       2.165894
 H      -7.355122       2.394485       2.788165
 C      -8.273889       0.959409       0.557625
 H      -9.113565       1.279994       1.185462
 H      -8.623925       0.913872      -0.480740
 H      -7.959094      -0.038631       0.866941
 C      -7.565269       3.343080       0.226418
 H      -7.924845       3.313822      -0.808256
 H      -8.377012       3.709281       0.864518
 H      -6.734233       4.055321       0.281297

103
Rh6-K2CO3
SCF Energy (RM06): -3954.861378 Hartree
Rh      -1.502329      -0.975398       1.093409
 O       1.198225       0.748756       1.434830
 C       0.207524       1.224417       2.099937
Rh       0.863926      -0.759063       0.036682
 O      -0.957666       0.742608       2.163525
 C       0.494761       2.494774       2.864645
 H       0.732529       3.290485       2.149395
 H       1.370492       2.360166       3.509314
 H      -0.362782       2.792725       3.470460
 P      -3.014698       0.133277      -0.211588
 O       0.282667      -2.333775      -1.188174
 C      -0.743040      -3.025175      -0.878090
 O       1.477718      -2.181659       1.476852
 C       0.711654      -2.515692       2.446180
 O      -1.628595      -2.736907      -0.013720
 C      -0.902896      -4.338655      -1.609526
 H      -0.509775      -4.263611      -2.626382
 H      -1.949475      -4.650256      -1.632895
 H      -0.324890      -5.107328      -1.080367
 O      -0.478107      -2.131884       2.586868
 C       1.316071      -3.399207       3.515592
 H       2.206824      -3.913610       3.147143
 H       0.581113      -4.129487       3.865774
 H       1.599108      -2.776829       4.374673
 C      -3.349680      -0.418292      -1.969566
 H      -4.081885       0.295852      -2.366575
 C      -3.988366      -1.816211      -2.076525
 H      -3.339323      -2.554521      -1.597773
 H      -4.945405      -1.839368      -1.544981
 C      -4.228023      -2.206543      -3.542698
 H      -4.644837      -3.221268      -3.587984
 H      -4.984369      -1.534470      -3.974738
 C      -2.945813      -2.115945      -4.376700
 H      -3.152048      -2.378076      -5.422593
 H      -2.217204      -2.849634      -4.001643
 C      -2.338452      -0.712448      -4.281864
 H      -1.402111      -0.660659      -4.853684
 H      -3.029348       0.011762      -4.739366
 C      -2.073689      -0.319875      -2.823506
 H      -1.654752       0.688146      -2.769947
 H      -1.304038      -0.969980      -2.401816
 C      -2.756580       1.983128      -0.371205
 H      -1.679017       2.021986      -0.558875
 C      -3.264765       4.919912      -0.312746
 H      -4.340906       4.981149      -0.092509
 H      -2.900256       5.951496      -0.402578
 C      -2.562703       4.196814       0.841582
 H      -2.753158       4.716137       1.790089
 H      -1.475203       4.215564       0.680843
 C      -3.032701       2.739649       0.942952
 H      -4.110743       2.733960       1.145511
 H      -2.538443       2.240467       1.776857
 C      -3.061819       4.170473      -1.633975
 H      -2.003564       4.229328      -1.922218
 H      -3.631222       4.654840      -2.438065
 C      -3.472998       2.691253      -1.539536
 H      -3.244472       2.206540      -2.492443
 H      -4.558973       2.626486      -1.400134
 C      -4.660659      -0.195000       0.624240
 H      -4.807922      -1.265663       0.426019
 C      -5.874698       0.551204       0.044964
 C      -4.603467      -0.060228       2.159013
 C      -7.177687       0.060524       0.693587
 H      -5.765491       1.626709       0.228980
 H      -5.926515       0.417981      -1.041360
 C      -5.910142      -0.551918       2.796416
 H      -3.749867      -0.634397       2.543103
 H      -4.435185       0.984032       2.443125
 C      -7.126310       0.185120       2.221295
 H      -8.029073       0.625655       0.292677
 H      -7.339403      -0.992958       0.421636
 H      -6.018988      -1.630361       2.607827
 H      -5.865596      -0.422492       3.885611
 H      -7.063614       1.249196       2.493532
 H      -8.052207      -0.201619       2.666059
 C       5.061577      -1.267704      -2.366363
 C       4.535918      -2.330993      -1.619365
 C       3.373719      -2.131533      -0.864579
 C       2.722928      -0.884636      -0.813502
 C       3.294782       0.203682      -1.519700
 C       4.447305      -0.013465      -2.305813
 H       5.918046      -1.422837      -3.021500
 H       5.006531      -3.311671      -1.653154
 H       2.948823      -2.966181      -0.313402
 H       4.851417       0.803758      -2.897845
 C       2.707052       1.558163      -1.443085
 C       1.296597       1.736666      -1.320229
 C       3.539172       2.691130      -1.483711
 C       0.802342       3.062938      -1.291425
 C       3.032214       3.989747      -1.423815
 H       4.614339       2.540770      -1.528478
 C       1.646251       4.167694      -1.339413
 H      -0.268731       3.201840      -1.218368
 H       3.704560       4.843044      -1.445456
 H       1.221086       5.168282      -1.300773
 O       0.429794       0.730983      -1.281542
 K       3.512319      -0.333268       2.158119
 O       4.665977       2.081279       1.450578
 C       5.803457       1.409515       1.010436
 O       6.458188       1.912649       0.072084
 O       6.019777       0.325474       1.624195
 K       7.432154      -0.516655      -0.420247
 H       4.452697       2.759174       0.782029

103
Rh6-KHCO3
SCF Energy (RM06): -3355.456484 Hartree
Rh       1.230747      -1.253710      -0.829940
 O      -1.506120       0.424602      -1.369044
 C      -0.588294       0.638459      -2.242869
Rh      -1.137835      -0.897632       0.199028
 O       0.552309       0.097434      -2.289569
 C      -0.912254       1.669966      -3.298449
 H      -1.987484       1.721084      -3.489449
 H      -0.373653       1.457364      -4.224863
 H      -0.589131       2.652267      -2.931906
 P       2.674760       0.250487       0.091330
 O      -0.551644      -2.286198       1.623801
 C       0.574940      -2.877553       1.531259
 O      -1.753302      -2.449771      -1.108886
 C      -0.937934      -3.063189      -1.881965
 O       1.489035      -2.665599       0.674875
 C       0.830962      -3.965872       2.550126
 H       0.483008      -3.651134       3.537988
 H       1.891401      -4.222335       2.591275
 H       0.263178      -4.860977       2.266621
 O       0.293305      -2.825293      -1.955864
 C      -1.533568      -4.113695      -2.792655
 H      -2.427847      -4.557320      -2.347436
 H      -0.799580      -4.892726      -3.013573
 H      -1.817720      -3.639845      -3.741668
 C       3.188549       0.080221       1.887062
 H       3.866757       0.920020       2.084320
 C       3.972563      -1.215168       2.178553
 H       3.360533      -2.078692       1.900454
 H       4.884357      -1.256124       1.574452
 C       4.362794      -1.310286       3.661289
 H       4.886931      -2.258201       3.840836
 H       5.074635      -0.505631       3.898648
 C       3.145386      -1.187258       4.582774
 H       3.455709      -1.234509       5.634729
 H       2.472020      -2.039655       4.409728
 C       2.389155       0.114311       4.300272
 H       1.496715       0.185780       4.936537
 H       3.031815       0.969341       4.559290
 C       1.978183       0.210515       2.826338
 H       1.450900       1.148560       2.641715
 H       1.253288      -0.573185       2.592861
 C       2.243417       2.068949      -0.110148
 H       1.171371       2.072338       0.116561
 C       2.581336       4.957560      -0.794073
 H       3.641851       5.007337      -1.082177
 H       2.174708       5.971581      -0.900492
 C       1.857209       3.981900      -1.726641
 H       1.958504       4.300924      -2.772258
 H       0.782026       3.983715      -1.494229
 C       2.411164       2.560890      -1.561847
 H       3.475881       2.576458      -1.821791
 H       1.918558       1.876110      -2.252731
 C       2.466954       4.492890       0.660883
 H       1.417022       4.569992       0.970977
 H       3.039768       5.155757       1.322439
 C       2.946900       3.044137       0.857042
 H       2.769242       2.754788       1.896747
 H       4.030825       3.000839       0.695643
 C       4.291243      -0.095232      -0.798366
 H       4.547422      -1.090784      -0.411474
 C       5.467595       0.839456      -0.467537
 C       4.131285      -0.276460      -2.320873
 C       6.767598       0.326000      -1.105022
 H       5.255760       1.846562      -0.845746
 H       5.596381       0.928789       0.616802
 C       5.436004      -0.790613      -2.944455
 H       3.309161      -0.976486      -2.518300
 H       3.857285       0.672623      -2.792767
 C       6.615238       0.134946      -2.619059
 H       7.588583       1.021767      -0.888465
 H       7.036864      -0.635901      -0.644393
 H       5.649041      -1.797411      -2.555201
 H       5.316569      -0.888729      -4.031318
 H       6.444018       1.114369      -3.089920
 H       7.543541      -0.264465      -3.047351
 C      -5.675212      -0.906400       1.957942
 C      -5.093104      -2.081034       1.473762
 C      -3.778564      -2.045574       0.995609
 C      -3.032528      -0.854044       0.947927
 C      -3.624360       0.336757       1.439762
 C      -4.939375       0.277025       1.954896
 H      -6.686493      -0.913069       2.356288
 H      -5.647558      -3.017024       1.482309
 H      -3.324245      -2.962217       0.629028
 H      -4.143787       2.287337      -0.681572
 H      -5.389005       1.168904       2.379996
 C      -2.909510       1.634705       1.425066
 C      -1.480393       1.693751       1.468522
 C      -3.627336       2.850126       1.424360
 C      -0.876423       2.962959       1.644378
 C      -3.003713       4.094758       1.518749
 H      -4.712093       2.821615       1.371920
 C      -1.613345       4.140938       1.659873
 H       0.199829       2.987481       1.762072
 H      -3.596709       5.004544       1.505043
 H      -1.101050       5.093547       1.773709
 O      -0.683774       0.641265       1.423696
 K      -3.833047      -0.930644      -1.958081
 O      -4.577100       1.692933      -1.334453
 C      -5.885306       1.593794      -1.056074
 O      -6.535957       2.310968      -0.336094
 O      -6.357106       0.533226      -1.746091
 H      -7.314364       0.455628      -1.562729

105
Rh6-KOAc
SCF Energy (RM06): -3319.513689 Hartree
Rh      -0.655772       1.297984       0.550084
 O       1.645691      -0.011044      -1.327169
 C       0.881854       0.812997      -1.949578
Rh       1.317216      -0.404012       0.692589
 O      -0.073544       1.477029      -1.457901
 C       1.139168       0.955479      -3.431085
 H       2.200214       0.831998      -3.661806
 H       0.786046       1.922896      -3.794406
 H       0.586026       0.165693      -3.954635
 P      -2.574897       0.180229       0.037060
 O       0.823252      -0.586119       2.698731
 C      -0.076069       0.160940       3.209385
 O       2.521674       1.282258       1.140297
 C       2.040707       2.463320       1.225505
 O      -0.826776       0.987440       2.604164
 C      -0.244173       0.054988       4.709218
 H      -0.176797      -0.989164       5.027156
 H      -1.196942       0.482438       5.028008
 H       0.569144       0.605346       5.198829
 O       0.835114       2.763226       1.033058
 C       2.996647       3.566505       1.622561
 H       4.037762       3.255936       1.512745
 H       2.822320       3.819174       2.675787
 H       2.806197       4.465871       1.030267
 C      -3.352780      -0.964684       1.301346
 H      -4.242600      -1.386519       0.817039
 C      -3.829562      -0.239233       2.575246
 H      -2.981564       0.276370       3.036412
 H      -4.575493       0.522529       2.326669
 C      -4.448753      -1.223559       3.579154
 H      -4.744037      -0.682111       4.487561
 H      -5.369704      -1.644877       3.149113
 C      -3.490573      -2.367899       3.924565
 H      -3.967705      -3.068433       4.622276
 H      -2.607370      -1.959095       4.437045
 C      -3.040821      -3.094188       2.653139
 H      -2.326189      -3.891269       2.898946
 H      -3.911131      -3.581953       2.188534
 C      -2.403908      -2.122560       1.652665
 H      -2.099122      -2.655372       0.749572
 H      -1.477720      -1.718037       2.067938
 C      -2.570212      -0.820221      -1.555008
 H      -1.597613      -1.322390      -1.501877
 C      -3.445815      -1.821215      -4.230282
 H      -4.409402      -1.309331      -4.370800
 H      -3.277974      -2.434569      -5.125070
 C      -2.341799      -0.770503      -4.077589
 H      -2.308298      -0.115993      -4.958463
 H      -1.364993      -1.272243      -4.014000
 C      -2.564366       0.070008      -2.813827
 H      -3.531511       0.578287      -2.905707
 H      -1.798777       0.841606      -2.727915
 C      -3.515458      -2.711774      -2.985852
 H      -2.598204      -3.311507      -2.933155
 H      -4.350223      -3.420254      -3.066886
 C      -3.663932      -1.901182      -1.686207
 H      -3.631601      -2.591972      -0.838909
 H      -4.652171      -1.426156      -1.671275
 C      -3.869805       1.533761      -0.097182
 H      -3.945689       1.872335       0.945099
 C      -5.275264       1.087579      -0.536686
 C      -3.400575       2.765531      -0.896845
 C      -6.279367       2.243537      -0.414584
 H      -5.244251       0.749022      -1.579181
 H      -5.615090       0.236260       0.063366
 C      -4.412035       3.912929      -0.768210
 H      -2.415263       3.083234      -0.533112
 H      -3.278847       2.510361      -1.954507
 C      -5.816540       3.475176      -1.202214
 H      -7.267752       1.916311      -0.762560
 H      -6.389333       2.512618       0.646297
 H      -4.445836       4.247235       0.279497
 H      -4.078730       4.771942      -1.365032
 H      -5.801847       3.231661      -2.274964
 H      -6.530055       4.299329      -1.074170
 C       5.392555      -2.999827       1.139168
 C       5.161083      -1.896593       1.966687
 C       3.956621      -1.194840       1.847780
 C       2.980953      -1.548005       0.899271
 C       3.206621      -2.675974       0.071185
 C       4.419323      -3.388453       0.219729
 H       6.314023      -3.570256       1.223984
 H       5.903325      -1.591289       2.701146
 H       3.778644      -0.332757       2.484757
 H       6.175471       3.733168      -0.568412
 H       4.593908      -4.279416      -0.376604
 C       2.200430      -3.142610      -0.912016
 C       0.807138      -2.885128      -0.714302
 C       2.584138      -3.921619      -2.019467
 C      -0.116067      -3.564068      -1.546926
 C       1.660326      -4.517010      -2.876600
 H       3.643573      -4.065747      -2.213456
 C       0.295186      -4.359671      -2.609495
 H      -1.169874      -3.430820      -1.332926
 H       1.999257      -5.106156      -3.724141
 H      -0.449261      -4.843544      -3.238048
 O       0.315763      -2.097702       0.228114
 K       4.282417       0.488313      -0.830000
 O       5.526536       3.080449      -0.897515
 C       4.451321       3.692946      -1.466932
 O       3.564095       2.981809      -1.897266
 C       4.478674       5.192701      -1.509096
 H       4.618050       5.599425      -0.501220
 H       5.319522       5.530378      -2.127122
 H       3.544363       5.565436      -1.929726

112
Rh6-tBuOK
SCF Energy (RM06): -3324.066210 Hartree
Rh       0.689302       1.154792      -0.802040
 O      -1.631479       0.001035       1.159804
 C      -0.969394       0.979237       1.665456
Rh      -1.078682      -0.758549      -0.703420
 O      -0.046360       1.635781       1.106262
 C      -1.310465       1.345564       3.090891
 H      -2.316800       1.016100       3.358452
 H      -1.211534       2.422409       3.247447
 H      -0.597331       0.838657       3.752736
 P       2.673447       0.372745       0.005785
 O      -0.396797      -1.290142      -2.586994
 C       0.434625      -0.542301      -3.200957
 O      -2.395012       0.642414      -1.592610
 C      -2.040769       1.838941      -1.877473
 O       1.034684       0.479601      -2.743838
 C       0.712329      -0.908885      -4.641951
 H       0.703396      -1.994276      -4.770965
 H       1.668989      -0.498793      -4.972381
 H      -0.081694      -0.489108      -5.272840
 O      -0.904264       2.322953      -1.644043
 C      -3.085974       2.695119      -2.555688
 H      -4.025387       2.654142      -1.996650
 H      -3.276766       2.296473      -3.559547
 H      -2.750134       3.730524      -2.640713
 C       3.638557      -0.912012      -0.960019
 H       4.533340      -1.124429      -0.361587
 C       4.122792      -0.415154      -2.336562
 H       3.260985      -0.099685      -2.932301
 H       4.773484       0.457728      -2.222125
 C       4.898860      -1.510864      -3.083127
 H       5.196676      -1.138619      -4.072214
 H       5.827514      -1.730879      -2.535660
 C       4.082829      -2.800315      -3.218805
 H       4.670458      -3.571850      -3.733214
 H       3.197416      -2.605403      -3.841616
 C       3.628181      -3.295518      -1.842400
 H       3.013942      -4.200424      -1.943735
 H       4.511659      -3.577448      -1.249808
 C       2.834525      -2.215647      -1.097607
 H       2.526667      -2.580677      -0.115366
 H       1.901605      -2.011580      -1.628294
 C       2.676522      -0.277612       1.769509
 H       1.765590      -0.886090       1.785967
 C       3.508138      -0.600941       4.620775
 H       4.403770       0.035561       4.675501
 H       3.361050      -1.029916       5.620429
 C       2.307873       0.261214       4.218319
 H       2.158109       1.074630       4.940392
 H       1.395572      -0.353103       4.234209
 C       2.504156       0.844255       2.812962
 H       3.402021       1.473377       2.824934
 H       1.662858       1.483564       2.543072
 C       3.734668      -1.716143       3.595698
 H       2.888648      -2.413556       3.643778
 H       4.632940      -2.294267       3.848988
 C       3.866974      -1.179136       2.159835
 H       3.950664      -2.028640       1.476072
 H       4.800583      -0.610042       2.075670
 C       3.810458       1.862625      -0.098535
 H       3.914814       1.985702      -1.185133
 C       5.225455       1.684700       0.478726
 C       3.163461       3.169618       0.401720
 C       6.105528       2.899970       0.149729
 H       5.167150       1.568880       1.567608
 H       5.690220       0.773101       0.087021
 C       4.051738       4.375875       0.067643
 H       2.173046       3.283499      -0.057680
 H       3.005576       3.128474       1.484388
 C       5.465930       4.205827       0.637076
 H       7.099920       2.771577       0.596644
 H       6.251371       2.952779      -0.939265
 H       4.113501       4.485735      -1.025367
 H       3.592902       5.295310       0.454009
 H       5.411821       4.191717       1.735802
 H       6.093794       5.063023       0.361887
 C      -4.774379      -3.899448      -0.898625
 C      -4.588046      -2.958774      -1.916463
 C      -3.490950      -2.092824      -1.853337
 C      -2.583783      -2.119455      -0.779637
 C      -2.763410      -3.081132       0.245690
 C      -3.863577      -3.965000       0.154817
 H      -5.609365      -4.594590      -0.935036
 H      -5.280643      -2.906239      -2.753816
 H      -3.347326      -1.358038      -2.640906
 H      -3.993746      -4.736647       0.908106
 C      -1.819006      -3.204900       1.381192
 C      -0.449964      -2.813541       1.243084
 C      -2.227589      -3.785831       2.596247
 C       0.450420      -3.181492       2.272901
 C      -1.338219      -4.067868       3.631751
 H      -3.278904      -4.024840       2.732722
 C       0.021312      -3.790825       3.445810
 H       1.499759      -2.961241       2.117997
 H      -1.696524      -4.511471       4.556466
 H       0.745070      -4.035283       4.220321
 O       0.047269      -2.178914       0.194167
 K      -4.255264       0.064171       0.337316
 O      -5.522255       2.371606       0.048148
 C      -5.243919       3.537321       0.879527
 C      -3.854871       3.294901       1.464425
 H      -3.854906       2.423710       2.129572
 H      -3.114350       3.146212       0.670497
 H      -3.540996       4.156660       2.061624
 C      -6.299652       3.615910       1.983215
 H      -6.100833       4.461992       2.650270
 H      -7.300301       3.751352       1.554150
 H      -6.299049       2.696640       2.580217
 C      -5.261359       4.789361       0.002371
 H      -6.242423       4.915731      -0.472795
 H      -5.062500       5.682436       0.604710
 H      -4.500773       4.724071      -0.782118
 H      -6.380496       2.520408      -0.386899

115
Rh6
SCF Energy (RM06): -3512.625874 Hartree
Rh       0.544910       0.856312      -0.980250
 O      -1.506810      -0.460862       1.168985
 C      -1.062005       0.690669       1.522783
Rh      -0.889210      -1.293716      -0.637252
 O      -0.289613       1.438355       0.857848
 C      -1.476038       1.160948       2.896629
 H      -2.494982       0.843866       3.129445
 H      -1.395433       2.246459       2.976078
 H      -0.802225       0.706067       3.633294
 P       2.610596       0.542007      -0.071133
 O      -0.165944      -1.892628      -2.487213
 C       0.580002      -1.115564      -3.170698
 O      -2.446395      -0.206448      -1.583485
 C      -2.266846       0.967372      -2.057408
 O       1.039207       0.016106      -2.822308
 C       0.933113      -1.597059      -4.560900
 H       1.123516      -2.673738      -4.555902
 H       1.803033      -1.064230      -4.950201
 H       0.081968      -1.411260      -5.228261
 O      -1.194347       1.616601      -1.976409
 C      -3.427791       1.592040      -2.799723
 H      -3.222557       1.539634      -3.876184
 H      -3.526698       2.648301      -2.534981
 H      -4.363447       1.065045      -2.602236
 C       3.817587      -0.617695      -0.914139
 H       4.725240      -0.611447      -0.297513
 C       4.225640      -0.156357      -2.327418
 H       3.329436      -0.052509      -2.946750
 H       4.707430       0.825806      -2.285131
 C       5.196458      -1.151651      -2.980856
 H       5.437941      -0.813430      -3.997166
 H       6.141155      -1.156946      -2.416824
 C       4.625327      -2.572906      -3.010250
 H       5.348110      -3.265963      -3.460217
 H       3.728067      -2.590254      -3.646164
 C       4.247654      -3.028881      -1.597559
 H       3.806510      -4.034417      -1.623843
 H       5.159335      -3.099358      -0.985109
 C       3.264574      -2.052492      -0.941390
 H       3.018976      -2.385865       0.069094
 H       2.314569      -2.063199      -1.481116
 C       2.694656       0.061805       1.745068
 H       1.908939      -0.698790       1.816051
 C       3.508842       0.141239       4.618481
 H       4.274976       0.930702       4.624411
 H       3.417596      -0.221428       5.650546
 C       2.183532       0.736666       4.133543
 H       1.875752       1.569519       4.779364
 H       1.394573      -0.026946       4.197949
 C       2.305027       1.221629       2.683327
 H       3.079002       1.997102       2.644926
 H       1.372396       1.679107       2.352395
 C       3.954116      -0.997879       3.696421
 H       3.244747      -1.828684       3.798808
 H       4.935222      -1.381351       4.005823
 C       4.020046      -0.570544       2.219792
 H       4.270982      -1.446159       1.614377
 H       4.836733       0.149981       2.090933
 C       3.448112       2.206542      -0.302741
 H       3.551872       2.250287      -1.395451
 C       4.858125       2.353171       0.295483
 C       2.553978       3.405631       0.072323
 C       5.499284       3.680230      -0.137442
 H       4.798853       2.325171       1.390065
 H       5.495029       1.515423      -0.009405
 C       3.206061       4.725244      -0.362239
 H       1.571765       3.290294      -0.403164
 H       2.379676       3.429256       1.152941
 C       4.613559       4.877665       0.228161
 H       6.490157       3.783134       0.323682
 H       5.655864       3.664941      -1.226126
 H       3.270757       4.750369      -1.460350
 H       2.572714       5.570302      -0.062101
 H       4.538313       4.948109       1.323483
 H       5.074095       5.811706      -0.118522
 C      -4.057476      -4.960219      -0.353647
 C      -4.056930      -4.108466      -1.462629
 C      -3.103957      -3.086871      -1.538058
 C      -2.162407      -2.870733      -0.516412
 C      -2.151090      -3.743443       0.600506
 C      -3.105913      -4.785529       0.650125
 H      -4.777350      -5.771494      -0.280430
 H      -4.781515      -4.242720      -2.263002
 H      -3.105893      -2.420651      -2.396596
 H      -6.350482       2.541676      -0.806026
 H      -3.086740      -5.489911       1.476762
 C      -1.150903      -3.618281       1.687378
 C       0.134727      -3.041147       1.439825
 C      -1.409998      -4.144789       2.966702
 C       1.127986      -3.183798       2.440132
 C      -0.440575      -4.204763       3.966251
 H      -2.405386      -4.523511       3.182686
 C       0.851446      -3.748737       3.679269
 H       2.122918      -2.822181       2.208135
 H      -0.684063      -4.615383       4.942161
 H       1.639407      -3.818126       4.426064
 O       0.480963      -2.430235       0.319311
 K      -4.133524      -0.852412       0.465139
 O      -5.836582       1.881770      -0.299587
 C      -4.781206       2.477014       0.292905
 O      -4.763963       3.776390       0.064198
 O      -3.997397       1.806384       0.942297
 C      -3.672060       4.652261       0.609282
 C      -2.343776       4.230313      -0.007456
 H      -2.046175       3.225740       0.293505
 H      -2.395446       4.270414      -1.099816
 H      -1.567804       4.930746       0.322074
 C      -4.098519       6.032975       0.125897
 H      -5.077018       6.305985       0.534404
 H      -3.365061       6.774084       0.458203
 H      -4.151088       6.063609      -0.967295
 C      -3.676421       4.571378       2.132148
 H      -4.673403       4.794598       2.527657
 H      -3.362962       3.587481       2.484291
 H      -2.979021       5.318553       2.525331

97
Rh7
SCF Energy (RM06): -3090.457573 Hartree
Rh       0.710425      -1.328986      -0.718825
 O      -1.731395       0.612899      -1.643734
 C      -0.720381       0.639328      -2.438656
Rh      -1.651545      -0.565939       0.079522
 O       0.341581      -0.034152      -2.329745
 C      -0.817806       1.606826      -3.594633
 H      -1.847605       1.699034      -3.951471
 H      -0.162803       1.300733      -4.413113
 H      -0.496517       2.595714      -3.244388
 P       2.287025       0.041179       0.192532
 O      -1.364503      -1.860901       1.670674
 C      -0.337577      -2.617016       1.712673
 O      -2.391875      -2.147210      -1.128456
 C      -1.618610      -2.919960      -1.795024
 O       0.651276      -2.618341       0.915754
 C      -0.317393      -3.638218       2.828210
 H      -0.738879      -3.214218       3.743510
 H       0.697798      -3.995550       3.012667
 H      -0.940697      -4.493385       2.537325
 O      -0.364210      -2.849527      -1.794175
 C      -2.290505      -3.953684      -2.671257
 H      -3.253252      -4.257002      -2.251831
 H      -1.646410      -4.826997      -2.800454
 H      -2.468652      -3.515980      -3.662452
 C       2.629550      -0.028261       2.034352
 H       3.402138       0.727682       2.223441
 C       3.196017      -1.383362       2.503137
 H       2.493519      -2.180065       2.239981
 H       4.139664      -1.601942       1.993260
 C       3.445722      -1.389374       4.018913
 H       3.812691      -2.377957       4.324798
 H       4.243407      -0.669350       4.255110
 C       2.187251      -1.016536       4.808691
 H       2.401187      -1.005031       5.885382
 H       1.415722      -1.783189       4.644846
 C       1.648948       0.342304       4.350219
 H       0.727054       0.592749       4.892214
 H       2.383349       1.123939       4.596940
 C       1.377373       0.352422       2.841337
 H       1.005016       1.330559       2.529882
 H       0.569759      -0.345212       2.606862
 C       2.131143       1.875959      -0.186350
 H       1.057479       2.045262      -0.047976
 C       2.909227       4.622462      -1.066242
 H       3.983937       4.508763      -1.271953
 H       2.652537       5.667283      -1.284017
 C       2.125153       3.670370      -1.974540
 H       2.341567       3.879447      -3.030387
 H       1.046677       3.832134      -1.830561
 C       2.466975       2.209618      -1.653834
 H       3.539663       2.062105      -1.825255
 H       1.934904       1.536521      -2.326782
 C       2.633803       4.307661       0.407328
 H       1.586378       4.549562       0.627207
 H       3.247040       4.945348       1.057374
 C       2.894652       2.831574       0.754760
 H       2.606720       2.662362       1.796201
 H       3.970714       2.631935       0.685569
 C       3.904071      -0.593942      -0.519402
 H       3.992468      -1.573751      -0.031009
 C       5.165108       0.211659      -0.161102
 C       3.842433      -0.893286      -2.030479
 C       6.431894      -0.516554      -0.634611
 H       5.118915       1.197652      -0.638509
 H       5.218017       0.384536       0.919464
 C       5.114101      -1.619041      -2.491216
 H       2.956107      -1.504121      -2.244470
 H       3.731402       0.035047      -2.600212
 C       6.375777      -0.822249      -2.136258
 H       7.318008       0.087427      -0.400079
 H       6.533536      -1.459264      -0.076991
 H       5.161705      -2.605050      -2.005358
 H       5.068655      -1.799812      -3.573064
 H       6.372868       0.124557      -2.696483
 H       7.273926      -1.371426      -2.446780
 C      -6.284425       0.254964       1.270262
 C      -5.816662      -1.052619       1.105318
 C      -4.466186      -1.261793       0.805025
 C      -3.568806      -0.192872       0.635922
 C      -4.037934       1.131597       0.818554
 C      -5.400374       1.325402       1.144076
 H      -7.326134       0.441121       1.518713
 H      -6.491132      -1.898749       1.216962
 H      -4.102135      -2.276996       0.670938
 H      -5.769270       2.330316       1.327613
 C      -3.136738       2.303111       0.711857
 C      -1.739447       2.178617       0.990644
 C      -3.647938       3.580285       0.415515
 C      -0.979973       3.367773       1.111411
 C      -2.864612       4.732035       0.463113
 H      -4.695190       3.672249       0.140134
 C      -1.523929       4.619577       0.850040
 H       0.056907       3.267879       1.409239
 H      -3.296549       5.699035       0.221083
 H      -0.897773       5.505246       0.932827
 O      -1.115608       1.029888       1.198629
 K      -4.186576      -0.404057      -2.208074

89
Rh8'
SCF Energy (RM06): -2261.954700 Hartree
Rh       0.857338      -1.627051      -0.341114
 O      -1.838838      -1.847786       1.364783
 C      -0.774350      -2.154981       2.007222
Rh      -1.687308      -0.698237      -0.260936
 O       0.415520      -2.042857       1.589695
 C      -0.974793      -2.671372       3.407137
 H      -1.027215      -1.813048       4.088537
 H      -1.914643      -3.223652       3.482872
 H      -0.137542      -3.305080       3.706946
 O      -1.984329      -2.387335      -1.501993
 C      -1.238598      -3.418720      -1.449179
 O      -0.094713      -3.466507      -0.907419
 C      -1.798686      -4.683875      -2.056647
 H      -2.389553      -4.454946      -2.947611
 H      -1.000576      -5.387175      -2.304729
 H      -2.466209      -5.156973      -1.325146
 C      -6.461180       0.002174      -0.381963
 C      -5.936085      -1.290607      -0.453651
 C      -4.552529      -1.472547      -0.391729
 C      -3.678593      -0.383112      -0.276125
 C      -4.199185       0.927023      -0.190442
 C      -5.602576       1.088893      -0.241680
 H      -7.535674       0.163840      -0.411290
 H      -6.596343      -2.149812      -0.548008
 H      -4.140334      -2.474970      -0.450055
 H      -6.027887       2.082107      -0.132252
 C      -3.344787       2.118947       0.029072
 C      -2.107077       2.013520       0.734356
 C      -3.788572       3.399096      -0.351239
 C      -1.488993       3.207972       1.175591
 C      -3.119950       4.563747       0.018978
 H      -4.691891       3.480438      -0.949190
 C      -1.982386       4.460127       0.826624
 H      -0.592385       3.119931       1.779340
 H      -3.492224       5.533650      -0.297932
 H      -1.463744       5.353863       1.164938
 O      -1.519191       0.861181       1.034036
 P       2.095691       0.223565       0.056940
 C       2.653245       0.627331       1.782779
 H       3.371241       1.454847       1.701023
 C       3.376122      -0.585182       2.403920
 H       2.698217      -1.446842       2.388779
 H       4.253817      -0.852632       1.805518
 C       3.808591      -0.305209       3.849331
 H       4.288175      -1.199211       4.268299
 H       4.565071       0.493223       3.853913
 C       2.619333       0.122823       4.715119
 H       2.948948       0.336210       5.739958
 H       1.899706      -0.707093       4.777365
 C       1.926712       1.348249       4.110288
 H       1.057494       1.637074       4.715315
 H       2.623182       2.199541       4.129267
 C       1.481209       1.092278       2.664569
 H       1.049524       2.006713       2.250447
 H       0.688024       0.338000       2.644584
 C       1.312158       1.773420      -0.610319
 H       0.539623       1.968226       0.140106
 C       0.637983       4.023899      -2.417330
 H       1.363385       3.911000      -3.236742
 H       0.023860       4.901693      -2.655977
 C      -0.242604       2.769019      -2.347359
 H      -0.725120       2.590207      -3.317339
 H      -1.043170       2.927933      -1.615940
 C       0.572871       1.533393      -1.941962
 H       1.293681       1.304780      -2.735570
 H      -0.084472       0.654302      -1.851637
 C       1.397978       4.250783      -1.103911
 H       0.680832       4.478326      -0.305175
 H       2.062391       5.119724      -1.195581
 C       2.216646       3.012187      -0.710276
 H       2.738657       3.188433       0.237479
 H       2.984631       2.840931      -1.473627
 C       3.679483      -0.188060      -0.847078
 H       3.966976      -1.131622      -0.360989
 C       4.879147       0.764718      -0.716884
 C       3.402476      -0.531196      -2.323563
 C       6.121681       0.143124      -1.373384
 H       4.655567       1.718784      -1.205927
 H       5.084425       0.984515       0.336550
 C       4.644345      -1.149372      -2.979001
 H       2.549070      -1.223940      -2.400204
 H       3.125739       0.379072      -2.868370
 C       5.860475      -0.223819      -2.840207
 H       6.967816       0.838270      -1.300608
 H       6.405773      -0.762608      -0.817819
 H       4.862704      -2.113181      -2.496406
 H       4.443724      -1.359725      -4.037263
 H       5.676623       0.696859      -3.413290
 H       6.748697      -0.697060      -3.277598

89
Rh8
SCF Energy (RM06): -2261.999258 Hartree
Rh      -0.468042       0.730589      -1.185298
 O       1.643644      -1.530896      -0.490453
 C       0.964806      -1.814571      -1.528797
Rh       1.476963       0.374185       0.335224
 O       0.051120      -1.093551      -2.051496
 C       1.281451      -3.127486      -2.200243
 H       2.300791      -3.087987      -2.601581
 H       0.580523      -3.336210      -3.009877
 H       1.249227      -3.936097      -1.463126
 P      -2.055142      -0.137705       0.133353
 O       1.135649       2.318450       1.029749
 C       0.203842       3.018385       0.523366
 O      -0.643753       2.631278      -0.353318
 C       0.096313       4.453233       0.975470
 H       0.487284       4.568929       1.988887
 H      -0.939608       4.797133       0.927422
 H       0.697210       5.077375       0.301821
 C      -1.999303       0.128305       1.976710
 H      -2.845465      -0.466779       2.342494
 C      -2.239130       1.570699       2.452018
 H      -1.430184       2.217235       2.104926
 H      -3.170780       1.966902       2.036975
 C      -2.297984       1.622616       3.986152
 H      -2.446065       2.660357       4.309950
 H      -3.172822       1.052930       4.331133
 C      -1.030311       1.040602       4.622236
 H      -1.110888       1.058842       5.716235
 H      -0.170088       1.671803       4.354883
 C      -0.771991      -0.388402       4.131513
 H       0.167649      -0.773370       4.546922
 H      -1.575133      -1.050377       4.486068
 C      -0.715745      -0.443897       2.599555
 H      -0.531441      -1.469120       2.263248
 H       0.142565       0.164334       2.274971
 C      -2.183035      -1.995734      -0.045530
 H      -1.136616      -2.318054       0.024076
 C      -3.335423      -4.690753      -0.526850
 H      -4.412987      -4.489512      -0.615880
 H      -3.202358      -5.772692      -0.652758
 C      -2.590624      -3.927021      -1.626765
 H      -2.977494      -4.203762      -2.615789
 H      -1.527285      -4.204903      -1.610386
 C      -2.716606      -2.410943      -1.430208
 H      -3.774454      -2.131600      -1.501993
 H      -2.178782      -1.882913      -2.220182
 C      -2.854569      -4.255925       0.861278
 H      -1.804581      -4.556353       0.991235
 H      -3.429320      -4.766444       1.644252
 C      -2.960219      -2.735852       1.062762
 H      -2.570201      -2.487310       2.052943
 H      -4.013727      -2.433497       1.043971
 C      -3.614305       0.713022      -0.416389
 H      -3.462389       1.732971      -0.038101
 C      -4.916418       0.169692       0.197974
 C      -3.727888       0.830298      -1.950032
 C      -6.102291       1.064692      -0.191841
 H      -5.092903      -0.848853      -0.168124
 H      -4.835437       0.111088       1.288781
 C      -4.911171       1.732232      -2.326011
 H      -2.794031       1.230273      -2.369470
 H      -3.875254      -0.159535      -2.393293
 C      -6.219746       1.215920      -1.713587
 H      -7.029275       0.649721       0.223446
 H      -5.965319       2.056586       0.262623
 H      -4.716139       2.751924      -1.963101
 H      -4.998715       1.792566      -3.418061
 H      -6.460659       0.237741      -2.154929
 H      -7.048335       1.890066      -1.964341
 C       4.735192       2.020706      -2.753560
 C       3.424651       2.497412      -2.792066
 C       2.492970       2.002991      -1.874328
 C       2.835548       1.022494      -0.932418
 C       4.157738       0.512969      -0.899598
 C       5.087584       1.052710      -1.815316
 H       5.484214       2.406891      -3.439727
 H       3.127949       3.255581      -3.512571
 H       1.476616       2.393746      -1.902324
 H       6.119113       0.715358      -1.775146
 C       4.605227      -0.541714       0.042750
 C       4.000579      -0.684878       1.331344
 C       5.653604      -1.410068      -0.305131
 C       4.532955      -1.651415       2.218319
 C       6.153773      -2.369415       0.575149
 H       6.082020      -1.340815      -1.301362
 C       5.592085      -2.475773       1.852418
 H       4.076496      -1.735255       3.201808
 H       6.962759      -3.025562       0.266564
 H       5.968901      -3.213557       2.557463
 O       2.989806       0.063495       1.730515

92
Rh9'
SCF Energy (RM06): -2450.565405 Hartree
Rh       0.518790       1.140246      -0.426691
 O      -0.689980       0.766959       2.483410
 C       0.206360       1.667166       2.447873
Rh      -1.338443      -0.085979       0.693985
 O       0.812923       2.081597       1.401410
 C       0.621548       2.280518       3.760637
 H      -0.231807       2.354069       4.439508
 H       1.068348       3.264723       3.604927
 H       1.371828       1.629749       4.227341
 P       2.123186      -0.378799      -0.055187
 O      -1.789961      -0.873899      -1.179728
 C      -1.106952      -0.540772      -2.197011
 O      -0.095406       0.243671      -2.199590
 C      -1.492088      -1.158515      -3.515326
 H      -0.948349      -2.105380      -3.626096
 H      -1.214166      -0.505387      -4.345622
 H      -2.562866      -1.372966      -3.541482
 C       1.706779      -2.138812       0.384897
 H       2.689204      -2.623438       0.459592
 C       0.908169      -2.886164      -0.695493
 H      -0.078269      -2.426566      -0.800273
 H       1.408206      -2.818725      -1.666992
 C       0.729533      -4.361223      -0.309037
 H       0.139377      -4.871213      -1.080763
 H       1.713817      -4.850597      -0.283774
 C       0.054188      -4.502491       1.059601
 H      -0.033229      -5.561152       1.334288
 H      -0.968299      -4.103218       0.997759
 C       0.828943      -3.737568       2.138832
 H       0.307660      -3.800444       3.102193
 H       1.816135      -4.201429       2.278086
 C       1.018849      -2.263686       1.756418
 H       1.589026      -1.743937       2.532854
 H       0.029844      -1.786052       1.729657
 C       3.251545       0.182098       1.316854
 H       2.551956       0.358607       2.142802
 C       5.660290       1.064623       2.794400
 H       6.469988       0.940671       2.060519
 H       6.120932       1.447610       3.713729
 C       4.641211       2.071483       2.247685
 H       5.134488       3.021979       2.007844
 H       3.887614       2.287600       3.018537
 C       3.937469       1.523729       0.999572
 H       4.683309       1.366600       0.211524
 H       3.208443       2.247655       0.624635
 C       5.008330      -0.297981       3.056682
 H       4.275427      -0.199986       3.870719
 H       5.760332      -1.023088       3.392311
 C       4.292896      -0.842575       1.810191
 H       3.824708      -1.799765       2.054610
 H       5.028373      -1.035082       1.021455
 C       3.007339      -0.491505      -1.686357
 H       2.261305      -1.000556      -2.310078
 C       4.293524      -1.334299      -1.699375
 C       3.250620       0.885671      -2.335685
 C       4.791318      -1.509374      -3.142285
 H       5.065912      -0.826818      -1.109157
 H       4.126039      -2.314037      -1.239502
 C       3.740895       0.708241      -3.778849
 H       2.329146       1.480975      -2.315318
 H       4.003938       1.439671      -1.766159
 C       5.006995      -0.156829      -3.833281
 H       5.721897      -2.090651      -3.143476
 H       4.049800      -2.092945      -3.706845
 H       2.946645       0.231552      -4.371633
 H       3.930371       1.690542      -4.229599
 H       5.826698       0.376557      -3.330059
 H       5.319087      -0.308623      -4.874191
 C      -4.730046       3.248662       0.179558
 C      -3.411118       3.625072       0.429034
 C      -2.435415       2.636754       0.601535
 C      -2.745978       1.274366       0.490947
 C      -4.086905       0.879773       0.251368
 C      -5.055442       1.895241       0.110149
 H      -5.506877       3.999393       0.061426
 H      -3.136280       4.674214       0.506499
 H      -1.417641       2.945212       0.812942
 H      -6.094199       1.611978      -0.033297
 C      -4.514652      -0.537750       0.175445
 C      -3.828213      -1.536976       0.932097
 C      -5.617426      -0.922429      -0.602569
 C      -4.328567      -2.859256       0.912241
 C      -6.087153      -2.236585      -0.627503
 H      -6.114467      -0.174792      -1.215193
 C      -5.440861      -3.204302       0.149197
 H      -3.808274      -3.605476       1.507855
 H      -6.940511      -2.500103      -1.246032
 H      -5.794725      -4.232939       0.148368
 O      -2.762336      -1.255056       1.661235
 C      -1.598835       2.745183      -2.335601
 O      -0.646085       3.198373      -1.820932
 O      -2.533677       2.316982      -2.884292

92
Rh9
SCF Energy (RM06): -2450.571397 Hartree
Rh      -0.672638      -0.057836      -1.404085
 O       1.271672       2.226322      -0.414768
 C       0.322082       2.695566      -1.117227
Rh       1.364748       0.196774       0.017371
 O      -0.651381       2.031175      -1.610237
 C       0.366425       4.174857      -1.405844
 H       0.724793       4.718788      -0.527618
 H       1.075235       4.352271      -2.224275
 H      -0.615383       4.546273      -1.706313
 O       1.260814      -1.848817       0.358092
 C       0.534732      -2.550998      -0.416705
 O      -0.327193      -2.105281      -1.245176
 C       0.732363      -4.044123      -0.357309
 H       1.677023      -4.291481      -0.857394
 H       0.813651      -4.371084       0.683199
 H      -0.082687      -4.571746      -0.855029
 C       4.388366      -0.579263      -3.618460
 C       3.139336      -0.005236      -3.854611
 C       2.278330       0.217588      -2.776078
 C       2.623363      -0.142316      -1.465480
 C       3.883293      -0.743552      -1.217995
 C       4.747616      -0.930099      -2.318856
 H       5.086419      -0.741148      -4.435439
 H       2.838323       0.283195      -4.858642
 H       1.311701       0.681868      -2.971282
 H       5.736836      -1.342602      -2.143464
 C       4.341458      -1.164734       0.128448
 C       3.897554      -0.477891       1.300598
 C       5.248619      -2.226967       0.277921
 C       4.448936      -0.852543       2.549018
 C       5.764410      -2.599334       1.519396
 H       5.550347      -2.786704      -0.603328
 C       5.369169      -1.890087       2.659119
 H       4.118122      -0.305229       3.428600
 H       6.460651      -3.429840       1.595091
 H       5.764555      -2.158076       3.636472
 O       3.015336       0.502222       1.257362
 P      -2.249671      -0.008881       0.175070
 C      -2.128938       1.233051       1.556715
 H      -2.949410       0.954373       2.229125
 C      -2.367974       2.699595       1.158625
 H      -1.607878       3.024245       0.444177
 H      -3.338603       2.809930       0.665182
 C      -2.323645       3.604173       2.399350
 H      -2.465950       4.648107       2.092924
 H      -3.165202       3.348614       3.059338
 C      -1.009221       3.448075       3.172079
 H      -1.017056       4.083401       4.066681
 H      -0.175539       3.791017       2.543268
 C      -0.769928       1.984753       3.560573
 H       0.196659       1.874529       4.067713
 H      -1.544006       1.660851       4.271155
 C      -0.807335       1.076119       2.325445
 H      -0.641225       0.033069       2.615235
 H       0.020047       1.369405       1.664787
 C      -2.437771      -1.652022       1.052770
 H      -1.398466      -1.932605       1.264180
 C      -3.696805      -4.099733       2.172714
 H      -4.769936      -3.922310       2.009980
 H      -3.606563      -5.076493       2.664604
 C      -2.979225      -4.112238       0.819164
 H      -3.418791      -4.869569       0.157613
 H      -1.926081      -4.389490       0.966625
 C      -3.047600      -2.736796       0.142978
 H      -4.097854      -2.490955      -0.052267
 H      -2.529787      -2.763830      -0.817463
 C      -3.134386      -2.997856       3.076133
 H      -2.089716      -3.233604       3.326579
 H      -3.686234      -2.958551       4.023742
 C      -3.180036      -1.616150       2.404771
 H      -2.730006      -0.885611       3.081669
 H      -4.222799      -1.315634       2.248970
 C      -3.796536       0.460085      -0.744990
 H      -3.613646       1.517830      -0.977244
 C      -5.094214       0.375770       0.078331
 C      -3.936530      -0.263031      -2.100165
 C      -6.275533       0.938110      -0.725735
 H      -5.296307      -0.670802       0.334492
 H      -4.986908       0.922826       1.021439
 C      -5.123545       0.306191      -2.889287
 H      -3.010345      -0.151225      -2.681607
 H      -4.087699      -1.335797      -1.943183
 C      -6.423102       0.229938      -2.077976
 H      -7.198627       0.841421      -0.140521
 H      -6.115392       2.012913      -0.894006
 H      -4.915399       1.355678      -3.143830
 H      -5.231542      -0.236886      -3.836555
 H      -6.678474      -0.825965      -1.905882
 H      -7.252071       0.668530      -2.647473
 C       3.334658       3.255034       1.055221
 O       4.102535       3.175119       0.176289
 O       2.623343       3.438700       1.965962

67
RhS1
SCF Energy (UM06): -1614.311409 Hartree
Rh       1.423886       0.924891      -0.022428
 P      -0.402722      -0.409555       0.159616
 O       0.434542       2.888005      -1.204213
 C       0.147633       3.237025      -0.033164
 O       0.445334       2.483316       0.971552
 C      -0.530750       4.554166       0.253286
 H      -1.175812       4.838296      -0.582063
 H       0.234506       5.331680       0.372458
 H      -1.112848       4.504316       1.176984
 C      -0.156421      -1.479527       1.662356
 H      -1.043472      -2.117247       1.767132
 C       5.040886       0.117700      -1.633207
 H       4.890460      -0.471439      -2.542247
 H       5.601360      -0.498960      -0.919196
 H       5.629082       1.010973      -1.856525
 O       2.740311      -0.339767      -1.082264
 C       3.720204       0.492791      -1.023528
 O       3.550724       1.598995      -0.427383
 C      -0.026325      -0.589394       2.915327
 H       0.829136       0.086678       2.776182
 H      -0.910895       0.044993       3.035604
 C       0.190738      -1.430419       4.179305
 H       0.301455      -0.768306       5.047313
 H      -0.701980      -2.046500       4.360358
 C       1.416063      -2.339970       4.038888
 H       1.536222      -2.961089       4.935449
 H       2.319538      -1.717240       3.959510
 C       1.302026      -3.222756       2.791387
 H       2.203427      -3.837117       2.672535
 H       0.458165      -3.916938       2.914859
 C       1.080152      -2.387627       1.522724
 H       0.973545      -3.055334       0.661460
 H       1.964815      -1.763000       1.335155
 C      -0.509836      -1.576072      -1.280219
 H       0.401266      -2.177231      -1.160751
 C      -1.470139      -2.885010      -3.750918
 H      -2.395675      -2.332344      -3.969489
 H      -1.356569      -3.638372      -4.540728
 C      -0.286419      -1.909637      -3.772209
 H      -0.230169      -1.398713      -4.741762
 H       0.650276      -2.474023      -3.654507
 C      -0.389029      -0.871797      -2.645529
 H      -1.264390      -0.236445      -2.819391
 H       0.491728      -0.221601      -2.650272
 C      -1.604731      -3.566020      -2.383387
 H      -0.725555      -4.201879      -2.204637
 H      -2.482164      -4.224966      -2.368936
 C      -1.714369      -2.533244      -1.252339
 H      -1.783518      -3.040632      -0.283416
 H      -2.638100      -1.956485      -1.381686
 C      -2.009823       0.482656       0.450676
 H      -1.704612       1.274046       1.146859
 C      -3.132319      -0.327307       1.128217
 C      -2.541069       1.171076      -0.821290
 C      -4.312825       0.595659       1.469150
 H      -3.474356      -1.124321       0.458587
 H      -2.774479      -0.808858       2.042938
 C      -3.713179       2.099408      -0.476469
 H      -1.744753       1.733236      -1.316659
 H      -2.888125       0.405415      -1.525883
 C      -4.837378       1.334150       0.231863
 H      -5.116238       0.009366       1.932980
 H      -3.983058       1.330770       2.217742
 H      -3.350907       2.906909       0.176231
 H      -4.091310       2.574786      -1.390483
 H      -5.268220       0.602796      -0.467599
 H      -5.647636       2.018499       0.513878

102
RhS10
SCF Energy (RM06): -2867.699461 Hartree
Rh      -1.096519      -0.876152      -1.290022
 O       1.643615       0.495931      -1.909502
 C       0.721446       0.924595      -2.681433
Rh       1.351768      -0.948029      -0.551171
 O      -0.492215       0.576711      -2.648718
 C       1.156983       1.922530      -3.724493
 H       1.941733       2.569724      -3.325860
 H       1.569176       1.379387      -4.584198
 H       0.308309       2.519315      -4.064822
 O       1.629371      -2.355044      -2.047109
 C       0.670723      -2.724198      -2.799510
 O      -0.490828      -2.229761      -2.804686
 C       0.961059      -3.852263      -3.760351
 H       0.372595      -3.742680      -4.675443
 H       2.025425      -3.904177      -4.003241
 H       0.667699      -4.790520      -3.275164
 C       3.840559       3.757737      -0.584714
 C       4.442943       3.055903      -1.632693
 C       4.629139       1.678930      -1.520332
 C       4.187245       0.981672      -0.390164
 C       3.589849       1.683826       0.672012
 C       3.436477       3.073295       0.562618
 H       3.699050       4.833033      -0.653131
 H       4.774579       3.580254      -2.525108
 H       5.115543       1.125879      -2.318994
 H       2.992119       3.618563       1.390881
 C       3.191972       0.999008       1.934765
 C       1.948660       0.318181       2.021238
 C       4.035616       1.045591       3.048614
 C       1.622854      -0.315223       3.242600
 C       3.692954       0.424219       4.254720
 H       4.980820       1.577631       2.964827
 C       2.477391      -0.256684       4.344230
 H       0.677650      -0.844621       3.306697
 H       4.365733       0.474071       5.106295
 H       2.192315      -0.749335       5.271104
 O       1.078200       0.318993       1.016816
 C       4.439907      -0.508028      -0.318116
 O       3.430282      -1.285297      -0.082727
 O       5.597574      -0.914413      -0.479094
 P      -2.101662       0.704091       0.082359
 C      -1.727485       2.525824      -0.188442
 H      -2.337871       3.040932       0.564260
 C      -2.171084       3.066494      -1.563037
 H      -1.639476       2.530828      -2.354218
 H      -3.240310       2.893553      -1.719179
 C      -1.901332       4.574368      -1.682051
 H      -2.189309       4.918004      -2.684326
 H      -2.542893       5.111394      -0.967562
 C      -0.437447       4.921059      -1.394332
 H      -0.282976       6.006314      -1.455029
 H       0.203533       4.464310      -2.162624
 C      -0.021674       4.392241      -0.018912
 H       1.034541       4.615155       0.172714
 H      -0.602688       4.909901       0.759371
 C      -0.255656       2.880747       0.090125
 H       0.048434       2.516793       1.072783
 H       0.391889       2.357674      -0.616825
 C      -1.942956       0.477896       1.934609
 H      -0.881916       0.219725       2.010527
 C      -2.624150       0.205972       4.816397
 H      -3.695323       0.455889       4.844156
 H      -2.323663      -0.015070       5.848984
 C      -2.421780      -1.021697       3.921489
 H      -3.035239      -1.859810       4.278461
 H      -1.374189      -1.349118       3.984128
 C      -2.769224      -0.712223       2.459148
 H      -3.838021      -0.470601       2.399237
 H      -2.592211      -1.582865       1.827461
 C      -1.841843       1.410634       4.281394
 H      -0.764482       1.204134       4.354152
 H      -2.036883       2.296836       4.899578
 C      -2.187808       1.718985       2.815340
 H      -1.581073       2.565743       2.484231
 H      -3.237923       2.029869       2.746607
 C      -3.911384       0.631772      -0.412114
 H      -3.886838       1.036525      -1.432649
 C      -4.855755       1.523457       0.414276
 C      -4.470783      -0.797453      -0.551360
 C      -6.269364       1.533093      -0.185710
 H      -4.905440       1.147712       1.443133
 H      -4.470772       2.547464       0.469082
 C      -5.885353      -0.771583      -1.146626
 H      -3.806369      -1.393071      -1.186445
 H      -4.493499      -1.294962       0.423375
 C      -6.829647       0.112808      -0.323921
 H      -6.932504       2.148155       0.436341
 H      -6.235169       2.006722      -1.177940
 H      -5.835601      -0.384750      -2.175593
 H      -6.278832      -1.794462      -1.211322
 H      -6.952534      -0.325100       0.677789
 H      -7.826236       0.138914      -0.783122
 O      -0.578644      -4.196910      -0.686715
 C      -1.336574      -3.587978       0.072598
 O      -1.715622      -2.345513      -0.000864
 C      -1.939425      -4.291873       1.289900
 H      -1.477587      -3.897130       2.203474
 H      -3.016045      -4.103153       1.360450
 H      -1.758402      -5.368955       1.241781
 C       2.231358      -2.873926       1.614185
 O       3.118469      -3.271448       2.251699
 O       1.266227      -2.569437       1.010589

102
RhS11
SCF Energy (RM06): -2867.722024 Hartree
Rh      -1.409984       1.543384       0.181032
 O       1.391759       1.615756       1.649514
 C       0.422469       1.772151       2.454493
Rh       1.021335       1.726613      -0.385987
 O      -0.817670       1.770960       2.157652
 C       0.776222       2.001568       3.904061
 H       1.677489       1.443495       4.169312
 H       0.984976       3.069370       4.048493
 H      -0.050022       1.718984       4.559671
 O       0.802803       3.769029      -0.076398
 C      -0.342993       4.309585       0.011263
 O      -1.436283       3.672215       0.044880
 C      -0.393844       5.818784       0.037181
 H      -1.248751       6.165976       0.623125
 H       0.532702       6.233373       0.441630
 H      -0.513151       6.184619      -0.990436
 C       3.619016      -4.017893       1.828908
 C       4.381909      -3.036574       2.463261
 C       4.525667      -1.783943       1.862369
 C       3.936747      -1.517976       0.623250
 C       3.145493      -2.495725      -0.020392
 C       2.995846      -3.739334       0.610996
 H       3.490620      -4.993687       2.289415
 H       4.859135      -3.239927       3.417672
 H       5.125269      -1.015093       2.341238
 H       2.371266      -4.492896       0.139174
 C       2.521972      -2.237396      -1.339942
 C       1.780585      -1.031280      -1.580139
 C       2.709944      -3.160328      -2.374127
 C       1.369911      -0.788503      -2.911979
 C       2.251974      -2.920810      -3.672772
 H       3.269976      -4.067842      -2.159666
 C       1.603707      -1.711323      -3.931517
 H       0.867509       0.140698      -3.129917
 H       2.422914      -3.646772      -4.462365
 H       1.261902      -1.480699      -4.938580
 O       1.494565      -0.265641      -0.546795
 C       4.244655      -0.232858      -0.079311
 O       4.006892       0.846889       0.670778
 O       4.727220      -0.190845      -1.198317
 P      -1.920914      -0.685656       0.431607
 C      -1.334465      -1.604485       1.950615
 H      -1.725000      -2.623462       1.835523
 C      -1.909513      -1.051281       3.269965
 H      -1.628297      -0.000075       3.379840
 H      -3.002953      -1.094231       3.258345
 C      -1.400894      -1.854807       4.475486
 H      -1.799172      -1.416260       5.399836
 H      -1.794502      -2.880507       4.416458
 C       0.128447      -1.907540       4.519010
 H       0.466121      -2.505304       5.375754
 H       0.522216      -0.891440       4.665259
 C       0.687999      -2.479218       3.213320
 H       1.782386      -2.474805       3.234064
 H       0.377942      -3.530693       3.115475
 C       0.200629      -1.686785       1.994626
 H       0.584415      -2.136288       1.076833
 H       0.625468      -0.681975       2.015762
 C      -1.559046      -1.834026      -1.001021
 H      -0.550528      -1.532006      -1.293909
 C      -1.985217      -3.902301      -3.098936
 H      -2.998284      -4.269797      -2.876909
 H      -1.625328      -4.468376      -3.967934
 C      -2.051158      -2.407121      -3.426249
 H      -2.746902      -2.227167      -4.256553
 H      -1.062405      -2.066225      -3.756285
 C      -2.487599      -1.583887      -2.206823
 H      -3.512041      -1.870529      -1.942882
 H      -2.500416      -0.520631      -2.455239
 C      -1.079898      -4.156243      -1.889262
 H      -0.046731      -3.888365      -2.147139
 H      -1.076002      -5.223525      -1.631609
 C      -1.513464      -3.337479      -0.663867
 H      -0.812633      -3.531651       0.152459
 H      -2.501971      -3.675351      -0.328423
 C      -3.770534      -0.587227       0.716560
 H      -3.820817      -0.098347       1.698566
 C      -4.497827      -1.938036       0.838286
 C      -4.503148       0.361089      -0.254561
 C      -5.959880      -1.732176       1.260937
 H      -4.470846      -2.457677      -0.126686
 H      -3.989035      -2.584787       1.561395
 C      -5.961283       0.556582       0.182253
 H      -3.987270       1.328913      -0.293491
 H      -4.482088      -0.041882      -1.271720
 C      -6.694406      -0.785135       0.304186
 H      -6.472549      -2.701514       1.308117
 H      -5.983436      -1.310526       2.276550
 H      -5.980382       1.068956       1.155606
 H      -6.477780       1.210668      -0.531968
 H      -6.755644      -1.253005      -0.689509
 H      -7.725769      -0.626227       0.643994
 O       0.382084       2.051616      -2.340728
 C      -0.842295       1.886853      -2.649188
 O      -1.784715       1.571266      -1.854563
 C      -1.198546       2.019172      -4.109014
 H      -1.052613       1.043611      -4.590750
 H      -2.244829       2.308886      -4.230489
 H      -0.544856       2.742035      -4.603144
 C       4.064366       2.129979      -0.051281
 O       3.091242       2.317585      -0.830985
 O       5.013891       2.839983       0.232591

100
RhS12+H
SCF Energy (RM06): -2679.585964 Hartree
Rh       1.777593      -1.142003       0.196719
Rh      -0.330520      -1.976761      -0.832796
 P       1.671651       1.162039       0.440739
 O       0.516851      -3.808876      -0.846743
 C       1.654655      -4.064730      -0.321169
 O       0.894998      -1.438219       2.043746
 C      -0.278414      -1.936419       2.095609
 O       2.379855      -3.191693       0.227046
 C       2.145770      -5.483635      -0.406385
 H       1.314760      -6.179649      -0.538289
 H       2.715463      -5.739714       0.490524
 H       2.815089      -5.569487      -1.271312
 O      -0.987447      -2.282610       1.096828
 C      -0.876981      -2.161044       3.458441
 H      -0.758981      -3.218492       3.725758
 H      -1.946497      -1.935822       3.437222
 H      -0.373359      -1.550709       4.210285
 C       3.397566       1.483862       1.097448
 H       3.401556       2.515805       1.468821
 C       4.492834       1.364183       0.020054
 H       4.482534       0.349856      -0.400032
 H       4.305013       2.055397      -0.806588
 C       5.876413       1.662572       0.616977
 H       6.641710       1.547277      -0.160730
 H       5.904432       2.714159       0.937093
 C       6.193016       0.762318       1.816054
 H       7.164909       1.031790       2.247936
 H       6.273961      -0.280371       1.474725
 C       5.091996       0.855703       2.877576
 H       5.297248       0.167612       3.707080
 H       5.072858       1.870664       3.300288
 C       3.718447       0.539790       2.274397
 H       2.944297       0.591442       3.046320
 H       3.734131      -0.496549       1.900473
 C       0.548162       1.726571       1.811834
 H       0.807813       1.007380       2.599803
 C      -1.534328       3.149783       3.359682
 H      -1.889531       3.912222       2.650194
 H      -2.111774       3.284522       4.283513
 C      -1.785742       1.759234       2.768042
 H      -2.848696       1.608214       2.545043
 H      -1.512319       0.996438       3.513545
 C      -0.945240       1.528354       1.505987
 H      -1.257602       2.231059       0.722663
 H      -1.128454       0.529599       1.114863
 C      -0.041652       3.372004       3.631242
 H       0.290946       2.679053       4.417908
 H       0.135959       4.387924       4.006687
 C       0.805072       3.139535       2.369851
 H       1.863336       3.287042       2.606596
 H       0.533862       3.887247       1.617135
 C       1.593724       2.178026      -1.108072
 H       2.436849       1.769545      -1.679583
 C       1.842485       3.683970      -0.898290
 C       0.336624       1.949240      -1.955006
 C       1.974109       4.395500      -2.252327
 H       0.996328       4.115327      -0.352416
 H       2.739036       3.855774      -0.293748
 C       0.460850       2.668124      -3.304666
 H       0.185577       0.882739      -2.119124
 H      -0.538973       2.327392      -1.416966
 C       0.734508       4.165087      -3.125001
 H       2.133949       5.468527      -2.088362
 H       2.864483       4.015833      -2.774084
 H       1.284412       2.213424      -3.874278
 H      -0.452294       2.511566      -3.892189
 H      -0.136519       4.634490      -2.644603
 H       0.860048       4.650310      -4.101016
 O       0.518582      -1.632519      -2.676463
 C       1.726484      -1.232353      -2.744758
 O       2.489253      -0.976347      -1.755783
 C       2.294192      -0.996351      -4.118835
 H       1.784334      -1.614358      -4.860902
 H       3.368284      -1.196786      -4.129787
 H       2.140115       0.058369      -4.379062
 C      -3.227525       2.423419      -2.136671
 C      -3.343306       1.211196      -1.431549
 C      -4.266666       1.060948      -0.361714
 C      -4.962468       2.221449       0.037804
 C      -4.807262       3.431753      -0.630773
 C      -3.956639       3.537270      -1.738013
 H      -2.519044       2.510208      -2.955367
 H      -5.632368       2.138419       0.882895
 H      -5.370393       4.300374      -0.299405
 H      -3.845820       4.478623      -2.267170
 C      -4.557277      -0.249864       0.231847
 C      -4.578892      -1.388707      -0.593996
 C      -4.867636      -0.372479       1.654437
 C      -4.823700      -2.670734      -0.109072
 H      -4.434713      -1.259520      -1.665968
 C      -5.063625      -1.728924       2.116758
 C      -5.049861      -2.825880       1.273319
 H      -4.868440      -3.520290      -0.784820
 H      -5.267774      -1.849692       3.179076
 H      -5.239251      -3.818703       1.679763
 O      -4.951323       0.615638       2.447719
 C      -2.342778       0.169306      -1.740940
 O      -2.125971      -0.163881      -3.012810
 O      -1.637842      -0.331738      -0.855431
 H      -2.790719       0.271799      -3.583629

99
RhS12
SCF Energy (RM06): -2679.150121 Hartree
Rh      -2.007771      -0.912373      -0.078176
Rh       0.123818      -2.106188      -0.541547
 P      -1.460055       1.266989       0.382597
 O      -1.023447      -3.797180      -0.842025
 C      -2.290464      -3.799165      -0.717194
 O      -2.116674      -0.542876      -2.116125
 C      -1.195552      -0.973372      -2.885164
 O      -2.980341      -2.780872      -0.425038
 C      -2.998148      -5.120027      -0.895541
 H      -2.419936      -5.790847      -1.535206
 H      -3.995845      -4.966797      -1.314834
 H      -3.111245      -5.593223       0.087969
 O      -0.155867      -1.617426      -2.533153
 C      -1.360385      -0.713436      -4.362401
 H      -1.735244      -1.625236      -4.843889
 H      -0.395030      -0.468391      -4.813023
 H      -2.073988       0.093870      -4.538562
 C      -3.164570       1.945965       0.761075
 H      -3.040529       2.977170       1.112820
 C      -3.829143       1.119988       1.881483
 H      -3.944525       0.083396       1.534208
 H      -3.189926       1.077293       2.769403
 C      -5.208104       1.683305       2.243925
 H      -5.661859       1.072410       3.034717
 H      -5.088460       2.697235       2.653006
 C      -6.122557       1.733496       1.014881
 H      -7.092853       2.174462       1.276184
 H      -6.321208       0.706366       0.674059
 C      -5.468677       2.523717      -0.124089
 H      -6.107810       2.509058      -1.016107
 H      -5.368622       3.576632       0.177368
 C      -4.079098       1.974834      -0.478466
 H      -3.640483       2.588808      -1.271175
 H      -4.176628       0.956920      -0.880000
 C      -0.900414       2.283615      -1.062355
 H      -1.700000       2.069674      -1.783001
 C       0.544643       4.061347      -2.913655
 H       1.443662       4.343863      -2.348299
 H       0.611217       4.562271      -3.888314
 C       0.537274       2.537548      -3.089894
 H       1.452803       2.210006      -3.593300
 H      -0.307102       2.245601      -3.732100
 C       0.406761       1.830268      -1.734219
 H       1.264544       2.088804      -1.106737
 H       0.433629       0.747226      -1.851946
 C      -0.697808       4.545644      -2.155237
 H      -1.590270       4.377081      -2.775707
 H      -0.637923       5.626638      -1.973922
 C      -0.879447       3.803982      -0.821439
 H      -1.800927       4.141674      -0.335169
 H      -0.050321       4.050141      -0.146181
 C      -0.459193       1.620145       1.919247
 H      -0.687969       0.754547       2.554368
 C      -0.848881       2.890430       2.701501
 C       1.055566       1.621406       1.647927
 C      -0.058994       2.966094       4.018372
 H      -0.633437       3.776477       2.091581
 H      -1.918038       2.909112       2.929210
 C       1.836154       1.667852       2.967019
 H       1.348850       0.751843       1.060386
 H       1.310047       2.509364       1.055568
 C       1.456101       2.902139       3.791622
 H      -0.327734       3.885436       4.554551
 H      -0.363402       2.125453       4.659330
 H       1.618956       0.757506       3.546298
 H       2.913467       1.658784       2.760527
 H       1.778263       3.804299       3.250835
 H       1.983615       2.904027       4.754318
 O       0.229090      -2.503622       1.484025
 C      -0.691851      -2.091237       2.258961
 O      -1.741948      -1.459007       1.912333
 C      -0.500127      -2.338202       3.734476
 H       0.064016      -3.258565       3.903761
 H      -1.462976      -2.383649       4.248645
 H       0.075188      -1.502683       4.153313
 C       4.266259      -2.449789       1.386673
 C       3.848719      -1.419261       0.531346
 C       4.484166      -0.151839       0.574835
 C       5.500699       0.023964       1.535477
 C       5.883281      -0.992388       2.408506
 C       5.277804      -2.248495       2.324130
 H       3.761282      -3.408549       1.323473
 H       6.023359       0.975636       1.567221
 H       6.671617      -0.810627       3.134634
 H       5.583354      -3.057297       2.982120
 C       4.206990       0.925075      -0.389249
 C       4.265313       2.268271       0.007315
 C       4.015485       0.576168      -1.792796
 C       4.170250       3.324686      -0.902219
 H       4.377178       2.492916       1.066828
 C       3.993241       1.697165      -2.697719
 C       4.055608       3.015052      -2.268288
 H       4.199794       4.355866      -0.561084
 H       3.901619       1.467317      -3.758006
 H       4.006232       3.819236      -3.001573
 O       3.914936      -0.625065      -2.197194
 C       2.599318      -1.683900      -0.234159
 O       2.292451      -2.848407      -0.633366
 O       1.681674      -0.774851      -0.250472

99
RhS13
SCF Energy (RM06): -2679.139161 Hartree
Rh      -1.964438      -0.911612      -0.072029
Rh       0.201819      -2.070661      -0.584334
 P      -1.451901       1.281508       0.341481
 O      -0.923746      -3.835484      -0.852213
 C      -2.180300      -3.837448      -0.681964
 O      -2.120778      -0.554816      -2.113372
 C      -1.197748      -0.953408      -2.897065
 O      -2.872461      -2.821219      -0.372632
 C      -2.903355      -5.159236      -0.823061
 H      -2.323910      -5.862138      -1.426355
 H      -3.891737      -5.011578      -1.267263
 H      -3.044961      -5.594048       0.174491
 O      -0.141333      -1.580796      -2.573753
 C      -1.389334      -0.670014      -4.370072
 H      -1.786252      -1.568531      -4.859155
 H      -0.431277      -0.428718      -4.838185
 H      -2.096883       0.148289      -4.520836
 C      -3.152755       1.984131       0.705870
 H      -3.027082       3.014766       1.058980
 C      -3.830853       1.162317       1.821144
 H      -3.933368       0.123270       1.476457
 H      -3.202177       1.126893       2.717152
 C      -5.216224       1.720845       2.167113
 H      -5.678807       1.107848       2.951371
 H      -5.105140       2.734599       2.579488
 C      -6.116187       1.772188       0.927465
 H      -7.091169       2.209119       1.178510
 H      -6.307399       0.745716       0.580345
 C      -5.450180       2.568224      -0.200265
 H      -6.079897       2.558096      -1.099262
 H      -5.354594       3.619792       0.107832
 C      -4.056839       2.020309      -0.540856
 H      -3.609105       2.638231      -1.325790
 H      -4.149376       1.004928      -0.949198
 C      -0.872416       2.319908      -1.090858
 H      -1.664086       2.125322      -1.826090
 C       0.668184       4.131972      -2.849147
 H       1.551298       4.378191      -2.241053
 H       0.781704       4.664039      -3.802829
 C       0.634638       2.615794      -3.074338
 H       1.559743       2.283348      -3.558532
 H      -0.191401       2.365086      -3.757330
 C       0.441534       1.867221      -1.749478
 H       1.285873       2.083232      -1.088265
 H       0.455673       0.788783      -1.895414
 C      -0.595960       4.611633      -2.124214
 H      -1.464060       4.473154      -2.785487
 H      -0.530517       5.686358      -1.909679
 C      -0.839988       3.835425      -0.819992
 H      -1.773769       4.176299      -0.359751
 H      -0.033748       4.055606      -0.108951
 C      -0.468806       1.651307       1.891556
 H      -0.710422       0.785991       2.522040
 C      -0.863415       2.918884       2.674758
 C       1.051713       1.639189       1.649128
 C      -0.102233       2.976332       4.009203
 H      -0.627201       3.809594       2.079387
 H      -1.937095       2.946725       2.879711
 C       1.810077       1.680186       2.981532
 H       1.341779       0.766274       1.059710
 H       1.323775       2.527559       1.063284
 C       1.416552       2.906921       3.811754
 H      -0.376424       3.890880       4.551248
 H      -0.424006       2.129939       4.634139
 H       1.588705       0.764198       3.550494
 H       2.890671       1.676157       2.793428
 H       1.752047       3.814044       3.287269
 H       1.925742       2.897319       4.784481
 O       0.348640      -2.466926       1.444640
 C      -0.548907      -2.044659       2.236457
 O      -1.615684      -1.423732       1.918729
 C      -0.306609      -2.261832       3.712386
 H       0.285080      -3.165042       3.880558
 H      -1.251110      -2.321630       4.258861
 H       0.260570      -1.405896       4.100212
 C       3.629731      -2.289008       1.639738
 C       3.603179      -1.330396       0.627184
 C       4.352857      -0.142443       0.757659
 C       5.117399       0.054090       1.920832
 C       5.125220      -0.901066       2.936385
 C       4.385127      -2.080240       2.794967
 H       3.029433      -3.182757       1.512709
 H       5.722331       0.950158       2.025894
 H       5.719750      -0.732173       3.830527
 H       4.399955      -2.831022       3.581295
 C       4.327532       0.811736      -0.359025
 C       4.732452       2.151102      -0.255496
 C       3.903837       0.323797      -1.623063
 C       4.767678       2.987291      -1.371131
 H       5.018986       2.545664       0.715490
 C       3.976635       1.158064      -2.748568
 C       4.405931       2.478530      -2.624255
 H       5.079251       4.022667      -1.266502
 H       3.667326       0.757773      -3.709852
 H       4.437827       3.117431      -3.503120
 O       3.457006      -0.935447      -1.769089
 C       2.652940      -1.470867      -0.554699
 O       2.244937      -2.708524      -0.853412
 O       1.579566      -0.631910      -0.387375

102
RhS14
SCF Energy (RM06): -2867.706697 Hartree
Rh       1.930820      -1.288967      -0.016885
Rh      -0.431953      -1.980051       0.214884
 O       0.252935      -3.953580       0.237890
 C       1.479599      -4.226406       0.056251
 O       2.048169      -1.467908       2.046704
 C       1.009777      -1.765473       2.724160
 O       2.394132      -3.363167      -0.105033
 C       1.868945      -5.684573      -0.005570
 H       1.117575      -6.311834       0.479413
 H       2.845556      -5.839998       0.461163
 H       1.946604      -5.985515      -1.057778
 O      -0.161456      -1.947659       2.265784
 C       1.195476      -1.939122       4.211891
 H       2.069136      -1.386530       4.563602
 H       1.349731      -3.004503       4.425409
 H       0.301031      -1.613506       4.748722
 O      -0.520449      -2.051783      -1.843437
 C       0.503280      -1.747709      -2.530115
 O       1.637242      -1.388329      -2.072288
 C       0.342091      -1.792327      -4.029759
 H      -0.357839      -1.005492      -4.333942
 H      -0.088551      -2.752582      -4.330996
 H       1.297902      -1.639090      -4.534222
 C      -3.338163      -0.561336      -2.253849
 C      -3.335075       0.104059      -1.025820
 C      -3.786025       1.433108      -0.937606
 C      -4.259091       2.066570      -2.102888
 C      -4.259676       1.400345      -3.323997
 C      -3.797087       0.079814      -3.401833
 H      -2.958486      -1.574835      -2.301407
 H      -4.634275       3.083740      -2.051210
 H      -4.625483       1.905208      -4.213977
 H      -3.798021      -0.444378      -4.353905
 C      -3.746799       2.093267       0.374778
 C      -3.932365       3.472651       0.566615
 C      -3.525467       1.288509       1.514637
 C      -3.936898       4.034755       1.841150
 H      -4.070788       4.115480      -0.296919
 C      -3.553683       1.846151       2.797868
 C      -3.761156       3.213807       2.961055
 H      -4.079227       5.104760       1.961402
 H      -3.395482       1.193839       3.651335
 H      -3.768177       3.640511       3.960295
 O      -3.316932      -0.045649       1.412524
 C      -2.667416      -0.514572       0.187669
 O      -2.715455      -1.916749       0.258454
 O      -1.350410      -0.178976       0.199889
 P       1.810670       1.029452       0.027664
 C       1.565521       1.901162       1.664980
 H       1.600769       2.968647       1.411728
 C       2.693184       1.643165       2.683730
 H       2.740040       0.573938       2.911385
 H       3.663850       1.928146       2.266087
 C       2.462481       2.442992       3.974653
 H       3.259637       2.213330       4.693704
 H       2.539208       3.517064       3.749436
 C       1.087790       2.157061       4.586156
 H       0.937679       2.764984       5.487858
 H       1.043253       1.104203       4.900969
 C      -0.024734       2.422097       3.567363
 H      -1.003010       2.178715       3.997636
 H      -0.046855       3.494751       3.322448
 C       0.186186       1.610719       2.283228
 H      -0.611619       1.814287       1.566922
 H       0.101344       0.545078       2.505737
 C       0.581857       1.843292      -1.125494
 H      -0.311455       1.234043      -0.943594
 C      -0.637156       3.579401      -3.209281
 H       0.176776       4.254954      -3.511684
 H      -1.516317       3.852228      -3.807574
 C      -0.219323       2.133899      -3.500708
 H       0.050661       2.020137      -4.558928
 H      -1.068745       1.462382      -3.313833
 C       0.960018       1.712085      -2.613825
 H       1.818201       2.359535      -2.834211
 H       1.264730       0.693092      -2.847782
 C      -0.935677       3.775326      -1.719252
 H      -1.830952       3.200087      -1.459607
 H      -1.163818       4.828865      -1.509997
 C       0.219757       3.311723      -0.817589
 H      -0.086416       3.434975       0.224263
 H       1.092969       3.956391      -0.975661
 C       3.557463       1.529056      -0.429821
 H       4.129057       1.246193       0.463502
 C       3.769323       3.036465      -0.655377
 C       4.144872       0.691090      -1.582256
 C       5.254074       3.354129      -0.883397
 H       3.197159       3.359887      -1.532377
 H       3.392300       3.608159       0.199817
 C       5.623493       1.033430      -1.810459
 H       4.044047      -0.375569      -1.344063
 H       3.581228       0.861467      -2.505383
 C       5.827439       2.534724      -2.045428
 H       5.377465       4.427978      -1.073640
 H       5.817185       3.126392       0.033532
 H       6.203256       0.726191      -0.927434
 H       6.009146       0.456161      -2.660564
 H       5.321035       2.827114      -2.977219
 H       6.893567       2.757405      -2.180049
 C      -4.006202      -2.713514       0.118646
 O      -5.014833      -2.023824      -0.006827
 O      -3.757879      -3.917549       0.164297

102
RhS15
SCF Energy (RM06): -2867.719370 Hartree
Rh      -2.145768       1.237417       0.249612
Rh       0.194842       2.015463      -0.119493
 P      -1.908488      -1.053899       0.180213
 O      -0.565434       3.919460       0.014761
 C      -1.803255       4.172605       0.188496
 O      -1.749851       1.410481       2.278915
 C      -0.605977       1.811325       2.672352
 O      -2.701073       3.294963       0.327542
 C      -2.206975       5.626101       0.186702
 H      -1.388585       6.259080       0.537883
 H      -3.094201       5.778454       0.806086
 H      -2.451827       5.920677      -0.841513
 O       0.405653       2.051603       1.936768
 C      -0.430212       2.037748       4.153197
 H      -0.496123       3.114135       4.355596
 H       0.558186       1.697200       4.472936
 H      -1.208116       1.525619       4.722336
 C      -1.243336      -1.912119       1.702442
 H      -1.218814      -2.978873       1.445384
 C      -2.179637      -1.750816       2.918725
 H      -2.308400      -0.685558       3.136870
 H      -3.168970      -2.160338       2.695695
 C      -1.624133      -2.466160       4.157097
 H      -2.300291      -2.300966       5.006022
 H      -1.607383      -3.550200       3.970734
 C      -0.208886      -1.992356       4.491208
 H       0.180101      -2.530242       5.365521
 H      -0.236529      -0.926290       4.759332
 C       0.719698      -2.186520       3.290483
 H       1.722625      -1.815861       3.521891
 H       0.823412      -3.261160       3.080935
 C       0.194218      -1.472410       2.037833
 H       0.863845      -1.652284       1.192259
 H       0.219661      -0.395092       2.204655
 C      -0.921686      -1.729342      -1.261015
 H      -0.084359      -1.024592      -1.321220
 C      -0.157921      -3.398368      -3.604430
 H      -0.955462      -4.154940      -3.643136
 H       0.530135      -3.618214      -4.430864
 C      -0.778324      -2.008109      -3.774516
 H      -1.345953      -1.950672      -4.712285
 H       0.020887      -1.255128      -3.837439
 C      -1.697503      -1.673175      -2.593389
 H      -2.512514      -2.405867      -2.569068
 H      -2.156085      -0.695610      -2.735299
 C       0.576689      -3.497421      -2.264332
 H       1.428554      -2.805833      -2.276992
 H       0.989298      -4.504598      -2.122457
 C      -0.324830      -3.138886      -1.072004
 H       0.268239      -3.196442      -0.155615
 H      -1.131326      -3.877580      -0.983519
 C      -3.673965      -1.671948       0.106935
 H      -4.053689      -1.398481       1.099648
 C      -3.820821      -3.197551      -0.038836
 C      -4.565131      -0.913873      -0.896815
 C      -5.291975      -3.618684       0.089103
 H      -3.439315      -3.511854      -1.017225
 H      -3.219547      -3.714173       0.717147
 C      -6.029288      -1.352639      -0.754552
 H      -4.479079       0.165640      -0.725516
 H      -4.231178      -1.096809      -1.922482
 C      -6.179815      -2.870449      -0.912218
 H      -5.379902      -4.702971      -0.055874
 H      -5.638985      -3.405119       1.110684
 H      -6.400206      -1.054168       0.237198
 H      -6.645331      -0.827706      -1.495845
 H      -5.891747      -3.157098      -1.934422
 H      -7.229277      -3.164464      -0.783812
 O      -0.198126       2.006499      -2.143362
 C      -1.375660       1.740463      -2.547412
 O      -2.359354       1.395281      -1.818084
 C      -1.608951       1.823345      -4.035492
 H      -1.264768       2.791450      -4.413227
 H      -2.665021       1.685588      -4.274288
 H      -1.021467       1.044199      -4.534089
 C       3.865904       1.273972      -2.840892
 C       3.510357       0.510835      -1.717580
 C       4.090126      -0.762503      -1.519036
 C       4.993872      -1.228477      -2.490375
 C       5.320225      -0.476664      -3.617453
 C       4.760056       0.789121      -3.792089
 H       3.410815       2.250665      -2.966863
 H       5.467193      -2.193517      -2.336628
 H       6.022497      -0.873333      -4.345468
 H       5.014160       1.392752      -4.658618
 C       3.860512      -1.622290      -0.331394
 C       3.619263      -2.994252      -0.508604
 C       4.008575      -1.119027       0.983033
 C       3.519105      -3.866504       0.573939
 H       3.509004      -3.376151      -1.518541
 C       3.938716      -2.008671       2.067765
 C       3.692253      -3.364557       1.866912
 H       3.320418      -4.921678       0.409187
 H       4.088277      -1.618152       3.066370
 H       3.627878      -4.028726       2.725019
 O       4.183135       0.207057       1.148697
 C       2.425129       1.093192      -0.875555
 O       2.348967       2.346774      -0.708574
 O       1.451875       0.356618      -0.465836
 C       5.178242       0.737127       2.171736
 O       6.013864      -0.083606       2.556108
 O       4.959131       1.927588       2.392388

102
RhS16
SCF Energy (RM06): -2867.719009 Hartree
Rh      -1.408553      -0.607444      -1.418907
Rh       1.003367      -0.840757      -0.716266
 O       1.285083      -1.965974      -2.410414
 C       0.386477      -2.060457      -3.306396
 O      -0.860019       1.176909      -2.317136
 C       0.374778       1.494690      -2.363215
 O      -0.771231      -1.561816      -3.220942
 C       0.762801      -2.792195      -4.573069
 H       1.541690      -3.533731      -4.379381
 H       1.153687      -2.065962      -5.296831
 H      -0.113689      -3.274090      -5.013669
 O       1.340018       0.869594      -1.828022
 C       0.711004       2.752570      -3.129357
 H       0.234567       3.610734      -2.643005
 H       0.310732       2.685015      -4.146702
 H       1.789481       2.912386      -3.164812
 O       0.424309      -2.570518       0.262151
 C      -0.724927      -3.055849       0.035987
 O      -1.668848      -2.510683      -0.626600
 C      -0.995978      -4.426264       0.614458
 H      -0.754522      -4.430924       1.682037
 H      -0.345847      -5.160988       0.125384
 H      -2.038791      -4.716154       0.471641
 C       6.111666      -1.956892       1.078385
 C       5.128132      -1.023150       0.729095
 C       5.470919       0.343922       0.631645
 C       6.803043       0.714721       0.893673
 C       7.778334      -0.227277       1.216633
 C       7.432140      -1.576587       1.308818
 H       5.814100      -2.997184       1.165500
 H       7.069549       1.767160       0.857260
 H       8.798603       0.094747       1.407290
 H       8.179982      -2.322062       1.565753
 C       4.515149       1.431481       0.286250
 C       4.906438       2.418528      -0.633928
 C       3.261558       1.583492       0.908577
 C       4.096210       3.515469      -0.930204
 H       5.865602       2.309954      -1.132420
 C       2.463697       2.696099       0.645146
 C       2.870666       3.657169      -0.276947
 H       4.427138       4.255374      -1.653672
 H       1.527358       2.802854       1.173904
 H       2.233105       4.514297      -0.476479
 O       2.909682       0.688220       1.888805
 C       3.729810      -1.558272       0.476280
 O       3.111443      -0.956573      -0.481134
 O       3.333802      -2.511280       1.158550
 P      -2.531078       0.410336       0.314518
 C      -2.433253       2.273793       0.465573
 H      -3.067007       2.524726       1.325747
 C      -2.998979       3.025360      -0.755667
 H      -2.422236       2.748894      -1.644164
 H      -4.039750       2.741194      -0.938656
 C      -2.937928       4.545808      -0.543665
 H      -3.317134       5.055698      -1.438926
 H      -3.608956       4.819198       0.284156
 C      -1.519832       5.023507      -0.215860
 H      -1.514708       6.105307      -0.029684
 H      -0.868536       4.848197      -1.084559
 C      -0.959209       4.267433       0.992340
 H       0.072005       4.583546       1.195777
 H      -1.548750       4.523130       1.885431
 C      -1.005408       2.749868       0.773985
 H      -0.607794       2.229705       1.648221
 H      -0.351038       2.474195      -0.056015
 C      -2.212759      -0.230828       2.043560
 H      -1.123839      -0.348733       2.034939
 C      -2.609108      -1.281032       4.794549
 H      -3.697502      -1.221347       4.944866
 H      -2.184007      -1.692867       5.719237
 C      -2.321186      -2.211269       3.610468
 H      -2.775886      -3.196582       3.777845
 H      -1.237192      -2.370470       3.523389
 C      -2.847780      -1.611561       2.300097
 H      -3.936915      -1.503850       2.375968
 H      -2.655821      -2.288523       1.468639
 C      -2.055073       0.124862       4.535816
 H      -0.959526       0.079742       4.487381
 H      -2.319287       0.796058       5.363932
 C      -2.566662       0.713580       3.210513
 H      -2.119486       1.701107       3.070994
 H      -3.653441       0.857589       3.261808
 C      -4.338243       0.169718      -0.132352
 H      -4.435279       0.786800      -1.035598
 C      -5.343258       0.707199       0.902827
 C      -4.697925      -1.263545      -0.570257
 C      -6.779640       0.631515       0.364935
 H      -5.272380       0.115009       1.822777
 H      -5.104192       1.741525       1.172120
 C      -6.137227      -1.323755      -1.100699
 H      -3.998456      -1.600174      -1.342955
 H      -4.593029      -1.956949       0.270118
 C      -7.141466      -0.793026      -0.070807
 H      -7.481108       0.988493       1.130016
 H      -6.876677       1.309235      -0.495987
 H      -6.208395      -0.719943      -2.017753
 H      -6.385437      -2.355860      -1.380294
 H      -7.136436      -1.451659       0.810325
 H      -8.159233      -0.819461      -0.480757
 C       1.574702       0.251411       2.064249
 O       1.290314      -0.037301       3.219149
 O       0.803465       0.236700       1.043869

102
RhS17
SCF Energy (RM06): -2867.711984 Hartree
Rh       1.489828       0.002308      -1.535319
Rh      -0.892744       0.516539      -0.945150
 O      -1.313164       0.435128      -2.972187
 C      -0.377826       0.367664      -3.831306
 O       0.874390      -1.979848      -1.701184
 C      -0.317032      -2.300774      -1.380686
 O       0.852368       0.252647      -3.557132
 C      -0.774640       0.471877      -5.286128
 H      -1.807608       0.148015      -5.434493
 H      -0.101968      -0.120729      -5.911760
 H      -0.694771       1.520354      -5.599860
 O      -1.211642      -1.526119      -0.921102
 C      -0.706982      -3.745854      -1.585193
 H       0.110544      -4.411371      -1.295248
 H      -0.909400      -3.908354      -2.651500
 H      -1.609692      -3.985770      -1.020409
 O      -0.399199       2.523280      -1.084557
 C       0.813203       2.849363      -1.293606
 O       1.789113       2.059667      -1.502607
 C       1.129892       4.326082      -1.254313
 H       1.289657       4.621759      -0.209971
 H       0.293511       4.910684      -1.646483
 H       2.039838       4.545093      -1.817659
 C      -5.127354       2.648930       0.940188
 C      -4.757957       1.313215       0.774900
 C      -5.740385       0.317240       0.595834
 C      -7.092904       0.701141       0.595652
 C      -7.456014       2.036635       0.751616
 C      -6.472946       3.016023       0.928105
 H      -4.354054       3.397403       1.079245
 H      -7.868303      -0.051329       0.491294
 H      -8.507140       2.312180       0.748576
 H      -6.754257       4.057420       1.058361
 C      -5.305357      -1.083267       0.478131
 C      -6.135259      -2.136417       0.056157
 C      -3.987173      -1.394197       0.878163
 C      -5.689261      -3.455821       0.067158
 H      -7.142849      -1.918924      -0.285745
 C      -3.541515      -2.720284       0.909053
 C      -4.392280      -3.747650       0.510382
 H      -6.347969      -4.253564      -0.263917
 H      -2.522790      -2.916154       1.224438
 H      -4.039641      -4.775569       0.528924
 O      -3.144739      -0.426820       1.304638
 C      -3.299153       0.903259       0.654440
 O      -2.927449       0.910612      -0.608643
 O      -2.542076       1.743903       1.538765
 P       2.561888      -0.343487       0.472362
 C       2.167592      -1.854617       1.512066
 H       2.823114      -1.772664       2.388532
 C       2.513750      -3.186534       0.817015
 H       1.964944      -3.260230      -0.125803
 H       3.579817      -3.222072       0.570672
 C       2.178039      -4.389873       1.711011
 H       2.397114      -5.318768       1.168201
 H       2.834961      -4.377223       2.593446
 C       0.718824      -4.370459       2.176724
 H       0.515292      -5.228876       2.830054
 H       0.057100      -4.470149       1.303904
 C       0.405640      -3.056193       2.897665
 H      -0.648433      -3.027970       3.204854
 H       1.005185      -2.997714       3.818693
 C       0.709760      -1.845348       2.007543
 H       0.494696      -0.918220       2.542645
 H       0.032283      -1.843041       1.151149
 C       2.539259       1.081119       1.686959
 H       1.483425       1.369103       1.657713
 C       3.377337       3.205324       3.586747
 H       4.455847       3.028091       3.714474
 H       3.122388       4.070015       4.213601
 C       3.094188       3.510012       2.111435
 H       3.696862       4.363604       1.773600
 H       2.039779       3.798840       1.994282
 C       3.380097       2.288384       1.226673
 H       4.447177       2.043960       1.300285
 H       3.171431       2.523475       0.182528
 C       2.601349       1.966491       4.048087
 H       1.524453       2.174778       4.010128
 H       2.853082       1.725701       5.089700
 C       2.877217       0.746943       3.153883
 H       2.277038      -0.092026       3.515542
 H       3.930252       0.450416       3.241717
 C       4.324367      -0.685245      -0.065080
 H       4.238898      -1.669415      -0.544731
 C       5.353575      -0.812489       1.071268
 C       4.817668       0.273398      -1.167650
 C       6.722232      -1.245286       0.525549
 H       5.459660       0.153203       1.579284
 H       5.008140      -1.530487       1.823355
 C       6.189468      -0.165690      -1.698209
 H       4.088510       0.297081      -1.988621
 H       4.888296       1.295272      -0.781012
 C       7.217179      -0.289527      -0.566591
 H       7.449491      -1.298332       1.345979
 H       6.638910      -2.259730       0.108565
 H       6.086033      -1.139627      -2.199288
 H       6.539578       0.546480      -2.456561
 H       7.388787       0.703519      -0.125426
 H       8.181649      -0.631140      -0.963663
 C      -1.222740       1.454332       1.836102
 O      -0.790500       1.951603       2.875407
 O      -0.536989       0.705421       1.044307

100
RhS18
SCF Energy (RM06): -2679.595739 Hartree
Rh      -0.885197      -0.971942      -1.228860
 O       1.046262      -2.516565       0.827764
 C      -0.098300      -3.067845       0.697712
Rh       1.526664      -0.847309      -0.299962
 O      -1.048627      -2.689230      -0.053428
 C      -0.339202      -4.286728       1.558114
 H      -0.471621      -3.967040       2.598500
 H       0.527614      -4.953424       1.522738
 H      -1.235335      -4.820801       1.236063
 O       1.763074       0.778283      -1.550335
 C       0.822251       1.154045      -2.324907
 O      -0.344015       0.660507      -2.408140
 C       1.151404       2.324063      -3.223486
 H       1.998009       2.064950      -3.868878
 H       1.456181       3.178297      -2.610819
 H       0.293465       2.599416      -3.839430
 C       6.275133      -1.301187       0.852608
 C       5.424050      -2.403918       0.743285
 C       4.068822      -2.212742       0.461923
 C       3.513220      -0.933066       0.290324
 C       4.380468       0.173383       0.428756
 C       5.748955      -0.020688       0.694872
 H       7.333024      -1.435305       1.062441
 H       5.815594      -3.411311       0.869255
 H       3.422538      -3.080078       0.360575
 H       6.395916       0.848847       0.787996
 C       3.903503       1.578059       0.296746
 C       3.055847       2.159521       1.237589
 C       4.315317       2.399297      -0.762540
 C       2.597111       3.466786       1.157511
 C       3.870687       3.715658      -0.877529
 H       4.980558       1.980529      -1.511734
 C       3.001255       4.251048       0.076715
 H       1.950747       3.860711       1.934381
 H       4.200156       4.324502      -1.714402
 H       2.649281       5.274453      -0.007645
 O       2.734454       1.439433       2.418465
 P      -2.241075       0.224076       0.168576
 C      -2.240872       2.088760       0.050892
 H      -2.984468       2.431996       0.782159
 C      -0.872454       2.679044       0.445597
 H      -0.107907       2.317248      -0.247607
 H      -0.567876       2.329209       1.435289
 C      -0.906720       4.212370       0.420989
 H       0.076366       4.609846       0.696766
 H      -1.618995       4.570733       1.178997
 C      -1.325558       4.737089      -0.955299
 H      -1.368327       5.833934      -0.951831
 H      -0.564538       4.449777      -1.695471
 C      -2.679311       4.150618      -1.367099
 H      -2.956596       4.492494      -2.372832
 H      -3.455114       4.522315      -0.681316
 C      -2.671091       2.615271      -1.332663
 H      -3.669979       2.251380      -1.585387
 H      -1.983871       2.230230      -2.091883
 C      -3.969724      -0.336640      -0.291353
 H      -4.026922      -1.333351       0.164190
 C      -6.651301      -0.344222      -1.551507
 H      -6.664899       0.632969      -2.056642
 H      -7.616297      -0.823101      -1.761223
 C      -6.482009      -0.128651      -0.042948
 H      -7.289438       0.504936       0.346201
 H      -6.562791      -1.097583       0.471360
 C      -5.121442       0.502147       0.289213
 H      -5.086774       1.518625      -0.122108
 H      -5.012985       0.595537       1.374263
 C      -5.503338      -1.187455      -2.120246
 H      -5.543151      -2.195141      -1.680612
 H      -5.618678      -1.308723      -3.205008
 C      -4.138853      -0.557884      -1.808972
 H      -3.328912      -1.203529      -2.175881
 H      -4.050445       0.392152      -2.347861
 C      -2.108810      -0.138978       2.012465
 H      -1.031608      -0.269411       2.148353
 C      -2.567315       0.967428       2.983916
 C      -2.789075      -1.467221       2.401201
 C      -2.217091       0.587159       4.431676
 H      -3.651384       1.114046       2.899052
 H      -2.098813       1.925896       2.747896
 C      -2.418226      -1.862610       3.837014
 H      -2.510597      -2.261289       1.705781
 H      -3.878933      -1.349554       2.340975
 C      -2.815162      -0.766268       4.832303
 H      -2.564705       1.373993       5.113724
 H      -1.123154       0.542981       4.529171
 H      -1.334070      -2.036342       3.894325
 H      -2.905549      -2.810733       4.099174
 H      -3.911826      -0.683289       4.852500
 H      -2.499054      -1.036233       5.848203
 C       1.728644       0.575489       2.396759
 O       1.025589       0.293340       1.435077
 O       1.497955       0.041262       3.585217
 O       2.102492      -2.040522      -1.833613
 C       1.267766      -2.449149      -2.713445
 O       0.036563      -2.193755      -2.723159
 C       1.850140      -3.274383      -3.836268
 H       2.742182      -3.812239      -3.506620
 H       2.137673      -2.602048      -4.654301
 H       1.105664      -3.977470      -4.217931
 H       2.098459       0.433513       4.253164

100
RhS19
SCF Energy (RM06): -2679.621469 Hartree
Rh      -1.564359      -1.371384      -0.278032
 O      -0.076731      -1.904939       2.450744
 C      -1.342761      -1.792024       2.613944
Rh       0.688922      -1.934592       0.524516
 O      -2.190563      -1.584082       1.691762
 C      -1.858974      -1.944828       4.018877
 H      -1.181340      -1.457762       4.725042
 H      -1.889867      -3.013330       4.266113
 H      -2.864882      -1.532688       4.113465
 O       0.139894      -3.938688       0.360198
 C      -0.982384      -4.287697      -0.126920
 O      -1.876643      -3.473312      -0.502293
 C      -1.241967      -5.763223      -0.296126
 H      -2.299653      -5.986851      -0.134828
 H      -0.624088      -6.349446       0.387783
 H      -0.987525      -6.048474      -1.324569
 C       4.127784       4.016761       0.872575
 C       3.266761       3.824197       1.956749
 C       2.738604       2.555854       2.204577
 C       3.053628       1.485900       1.366985
 C       3.919048       1.670538       0.269978
 C       4.459506       2.946979       0.043371
 H       4.550348       4.998746       0.678677
 H       3.014067       4.654518       2.610078
 H       2.083381       2.389138       3.051574
 H       5.155680       3.100600      -0.775284
 C       4.274217       0.497234      -0.540083
 C       4.067341      -0.777585       0.027815
 C       4.857794       0.570812      -1.815243
 C       4.505907      -1.930334      -0.626966
 C       5.268068      -0.579369      -2.486254
 H       4.988975       1.541171      -2.284884
 C       5.108298      -1.830852      -1.879318
 H       4.344459      -2.894988      -0.154634
 H       5.714905      -0.501300      -3.473075
 H       5.434522      -2.732055      -2.391415
 O       3.475666      -0.906572       1.248862
 C       2.421953       0.116992       1.546728
 O       1.390380      -0.036933       0.695180
 O       2.111961      -0.110388       2.887266
 P      -1.680640       0.948064      -0.215692
 C      -1.943857       1.817243       1.416676
 H      -2.010533       2.877209       1.139499
 C      -3.259239       1.459456       2.134751
 H      -3.267224       0.392832       2.378421
 H      -4.119632       1.650361       1.486313
 C      -3.416700       2.291088       3.417651
 H      -4.339682       1.994340       3.932039
 H      -3.533057       3.349904       3.143760
 C      -2.212059       2.145642       4.353978
 H      -2.341787       2.779380       5.240520
 H      -2.153481       1.106999       4.710498
 C      -0.911119       2.498157       3.625287
 H      -0.047650       2.345502       4.285512
 H      -0.919956       3.564228       3.354449
 C      -0.742777       1.653506       2.358747
 H       0.182500       1.911809       1.846343
 H      -0.642087       0.603653       2.639800
 C      -0.308334       1.887429      -1.064878
 H       0.577636       1.363594      -0.687792
 C       1.142696       3.792076      -2.823108
 H       0.341300       4.385512      -3.287490
 H       2.092269       4.175613      -3.218308
 C       0.957380       2.319626      -3.205136
 H       0.936053       2.205535      -4.296688
 H       1.813596       1.734453      -2.839256
 C      -0.334435       1.753537      -2.600387
 H      -1.187582       2.313246      -3.002881
 H      -0.467039       0.714359      -2.897493
 C       1.094301       3.971270      -1.302358
 H       1.963385       3.474358      -0.856515
 H       1.168267       5.034293      -1.038583
 C      -0.178171       3.376051      -0.680701
 H      -0.124591       3.502955       0.403283
 H      -1.058847       3.929931      -1.029259
 C      -3.318358       1.210285      -1.078813
 H      -4.033322       0.815728      -0.344787
 C      -3.685748       2.682296      -1.338929
 C      -3.497709       0.347106      -2.343585
 C      -5.113270       2.795187      -1.893352
 H      -2.982373       3.113327      -2.060707
 H      -3.596488       3.267803      -0.417581
 C      -4.926303       0.478392      -2.888193
 H      -3.284885      -0.705241      -2.112295
 H      -2.781815       0.646690      -3.115479
 C      -5.294720       1.942719      -3.154839
 H      -5.345050       3.846760      -2.104601
 H      -5.824635       2.460505      -1.124265
 H      -5.629952       0.056597      -2.155410
 H      -5.027107      -0.115618      -3.805358
 H      -4.649245       2.337544      -3.953139
 H      -6.328036       2.014457      -3.517043
 O       1.299946      -1.951326      -1.432092
 C       0.467509      -1.675538      -2.350909
 O      -0.765699      -1.393855      -2.182557
 C       0.998322      -1.652533      -3.760380
 H       1.667835      -0.791463      -3.869952
 H       0.186549      -1.571592      -4.485391
 H       1.585265      -2.555661      -3.953210
 H       1.319646      -0.682594       2.892780

100
RhS2
SCF Energy (RM06): -3203.397594 Hartree
Rh       0.427998      -0.095228      -0.174640
Rh      -1.966135      -0.334388      -0.710787
 P       2.811221       0.152689       0.346011
 O      -2.262659      -0.972586       1.249234
 C      -1.263414      -1.031619       2.040717
 O       0.022293       1.852787       0.380857
 C      -1.175375       2.285492       0.297082
 O      -0.068564      -0.727907       1.743284
 C      -1.511651      -1.514818       3.448040
 H      -2.576907      -1.675722       3.626503
 H      -1.126551      -0.780018       4.162449
 H      -0.967407      -2.451866       3.611145
 O      -2.178697       1.636877      -0.130527
 C      -1.419958       3.691089       0.789495
 H      -1.627519       3.654706       1.866384
 H      -2.285163       4.130346       0.287908
 H      -0.535864       4.314378       0.633828
 C       3.265106      -0.220235       2.118668
 H       4.342509      -0.039187       2.229572
 C       2.996265      -1.693957       2.479925
 H       1.937572      -1.915009       2.305813
 H       3.580717      -2.357958       1.833373
 C       3.346470      -1.981008       3.947122
 H       3.115355      -3.027910       4.183483
 H       4.429870      -1.855631       4.090926
 C       2.601744      -1.040337       4.900937
 H       2.892943      -1.242079       5.939895
 H       1.521492      -1.234249       4.830307
 C       2.874960       0.425277       4.544915
 H       2.307642       1.092096       5.207335
 H       3.940162       0.644642       4.710813
 C       2.517544       0.723691       3.082320
 H       2.752287       1.769309       2.854330
 H       1.440751       0.594039       2.934886
 C       3.365886       1.922804       0.122531
 H       2.569703       2.463278       0.654102
 C       4.793292       4.355512      -0.792891
 H       5.636385       3.950454      -1.371947
 H       4.882204       5.449027      -0.827200
 C       3.479957       3.903497      -1.443211
 H       3.448189       4.217107      -2.494905
 H       2.634712       4.395534      -0.939157
 C       3.303697       2.381950      -1.346133
 H       4.110846       1.896607      -1.909729
 H       2.360050       2.071479      -1.802127
 C       4.896760       3.859072       0.654573
 H       4.123088       4.350755       1.262690
 H       5.865577       4.142293       1.086152
 C       4.709849       2.336631       0.749712
 H       4.770758       2.028287       1.797821
 H       5.531369       1.837617       0.222589
 C       3.876552      -1.028268      -0.629743
 H       3.522435      -1.998660      -0.254049
 C       5.392385      -0.955283      -0.379055
 C       3.577941      -1.024541      -2.140728
 C       6.110239      -2.125769      -1.068057
 H       5.779914      -0.010735      -0.780634
 H       5.613844      -0.961344       0.693795
 C       4.291858      -2.196365      -2.829187
 H       2.500706      -1.077941      -2.309784
 H       3.926611      -0.084778      -2.584885
 C       5.803564      -2.166562      -2.570386
 H       7.192627      -2.049938      -0.901524
 H       5.782920      -3.068081      -0.604574
 H       3.876923      -3.141887      -2.448913
 H       4.090471      -2.173603      -3.908295
 H       6.230597      -1.271956      -3.047416
 H       6.288965      -3.034804      -3.034464
 O      -1.568123      -2.324171      -1.201489
 C      -0.367309      -2.754191      -1.133268
 O       0.643135      -2.079351      -0.764856
 C      -0.117343      -4.180653      -1.555353
 H       0.298544      -4.179073      -2.570494
 H      -1.045321      -4.757199      -1.561294
 H       0.615113      -4.651093      -0.893747
 O       0.673695       0.520808      -2.135215
 C      -0.325834       0.571598      -2.925024
 O      -1.523980       0.272492      -2.633404
 C      -0.034206       1.036529      -4.330842
 H       0.344839       2.064309      -4.301539
 H      -0.931166       0.997881      -4.951825
 H       0.747603       0.408509      -4.771094
 O      -4.301976      -0.802445      -1.240196
 K      -3.854863      -2.951951       0.254287
 C      -5.124957      -0.341732      -0.383254
 O      -5.629017      -0.980510       0.569152
 O      -5.454331       0.971657      -0.609505
 C      -6.157272       1.769551       0.387042
 C      -7.588646       1.262612       0.583617
 C      -5.365961       1.791527       1.698019
 C      -6.176300       3.166430      -0.237103
 H      -8.115530       1.232658      -0.377704
 H      -7.585213       0.260084       1.013444
 H      -8.137239       1.938256       1.250493
 H      -4.331158       2.091007       1.499050
 H      -5.812975       2.510107       2.394974
 H      -5.360829       0.804009       2.164026
 H      -6.697182       3.870330       0.421169
 H      -5.156004       3.531434      -0.397693
 H      -6.693264       3.150876      -1.203223

100
RhS20
SCF Energy (RM06): -2679.619493 Hartree
Rh      -0.935522      -0.512362      -1.407170
 O       0.945512      -1.656830       0.863604
 C       0.191202      -2.557468       0.369941
Rh       1.046787       0.170762      -0.096975
 O      -0.675520      -2.387854      -0.546602
 C       0.373268      -3.952709       0.910694
 H       1.293276      -4.372963       0.486403
 H      -0.468658      -4.592664       0.641458
 H       0.493262      -3.923352       1.997129
 P      -2.535215       0.147619       0.087384
 O       1.023617       1.924656      -1.203911
 C       0.104919       2.123365      -2.067592
 O       2.213337      -0.631708      -1.480981
 C       1.729124      -1.117855      -2.570708
 O      -0.868536       1.344437      -2.323886
 C       0.189158       3.413731      -2.842823
 H      -0.655937       3.515727      -3.525794
 H       1.125504       3.435522      -3.411335
 H       0.204741       4.259206      -2.147005
 O       0.509612      -1.160819      -2.869446
 C       2.761587      -1.681776      -3.512583
 H       3.583564      -0.971740      -3.640479
 H       2.310371      -1.911639      -4.479727
 H       3.178218      -2.597683      -3.078744
 C      -2.380631       1.801269       0.942758
 H      -3.185902       1.804957       1.687333
 C      -2.610239       3.026357       0.039958
 H      -1.874872       3.042941      -0.768955
 H      -3.597307       2.973931      -0.429761
 C      -2.508186       4.325205       0.853768
 H      -2.642322       5.185123       0.185662
 H      -3.331760       4.356336       1.581710
 C      -1.173837       4.432110       1.600397
 H      -1.143077       5.354126       2.194179
 H      -0.353105       4.494821       0.870732
 C      -0.949211       3.212530       2.500079
 H       0.029076       3.276422       2.991700
 H      -1.706928       3.195923       3.296447
 C      -1.042876       1.911596       1.694029
 H      -0.889967       1.047263       2.347047
 H      -0.221752       1.917733       0.957359
 C      -2.743667      -1.073440       1.491337
 H      -1.705180      -1.288559       1.775897
 C      -4.018813      -2.962570       3.398035
 H      -5.091624      -2.832355       3.193529
 H      -3.935745      -3.711585       4.195777
 C      -3.322820      -3.454805       2.124843
 H      -3.783907      -4.385483       1.769914
 H      -2.271239      -3.684604       2.347781
 C      -3.382123      -2.394744       1.017843
 H      -4.431806      -2.212523       0.759349
 H      -2.879704      -2.760109       0.120317
 C      -3.427746      -1.626877       3.861327
 H      -2.382923      -1.782299       4.168339
 H      -3.964707      -1.255159       4.743189
 C      -3.462207      -0.560917       2.754520
 H      -2.989879       0.350360       3.131609
 H      -4.502686      -0.310857       2.514328
 C      -4.094608       0.297191      -0.913278
 H      -3.900842       1.204545      -1.501558
 C      -5.390263       0.522925      -0.117767
 C      -4.246204      -0.848126      -1.933861
 C      -6.564663       0.788157      -1.071729
 H      -5.607499      -0.365448       0.487206
 H      -5.271885       1.362233       0.576928
 C      -5.420259      -0.567814      -2.881189
 H      -3.313634      -0.961587      -2.505188
 H      -4.418330      -1.797281      -1.416011
 C      -6.721274      -0.339110      -2.100472
 H      -7.490496       0.909841      -0.495404
 H      -6.390202       1.737727      -1.598348
 H      -5.193410       0.326539      -3.479850
 H      -5.538169      -1.401659      -3.584667
 H      -6.994280      -1.267870      -1.578244
 H      -7.542777      -0.110346      -2.791045
 C       5.434459      -3.181300      -0.768172
 C       4.812381      -3.841966       0.295434
 C       4.213963      -3.087889       1.308352
 C       4.228219      -1.693961       1.259145
 C       4.849554      -1.014284       0.196606
 C       5.451694      -1.787467      -0.813866
 H       5.900707      -3.751207      -1.568026
 H       4.794422      -4.928036       0.333046
 H       3.724800      -3.587887       2.140706
 H       3.732318      -1.119643       2.029801
 H       5.914567      -1.290199      -1.661315
 C       4.883884       0.466451       0.121337
 C       3.781218       1.269707       0.556259
 C       6.016269       1.109318      -0.407265
 C       3.877015       2.673816       0.406110
 C       6.094906       2.496114      -0.534018
 H       6.867495       0.502960      -0.706704
 C       5.010600       3.280596      -0.124071
 H       3.026781       3.266068       0.730289
 H       6.992667       2.957554      -0.936172
 H       5.054150       4.364074      -0.212242
 O       2.706404       0.736095       1.110836
 C       2.026848       1.341209       3.542824
 O       2.656270       2.328396       3.549548
 O       1.369809       0.380019       3.665836

100
RhS21
SCF Energy (RM06): -2679.627679 Hartree
Rh      -1.278364       0.433835      -1.501356
 O       1.332402      -1.285796      -1.149552
 C       0.394075      -1.959769      -1.679913
Rh       1.048169       0.703733      -0.746059
 O      -0.782716      -1.534820      -1.929061
 C       0.693455      -3.399364      -2.008310
 H       1.707995      -3.494831      -2.402957
 H      -0.031504      -3.792834      -2.723776
 H       0.635182      -3.990014      -1.086899
 P      -2.388921      -0.121646       0.458409
 O       0.650447       2.702738      -0.434255
 C      -0.489136       3.162459      -0.771331
 O       1.548264       1.139789      -2.687008
 C       0.681271       1.143020      -3.622761
 O      -1.471286       2.479720      -1.208690
 C      -0.683197       4.652371      -0.658427
 H      -0.176670       5.034013       0.231755
 H      -1.744264       4.906504      -0.628137
 H      -0.232052       5.132871      -1.535617
 O      -0.547933       0.902387      -3.453355
 C       1.176507       1.418396      -5.019314
 H       2.097852       2.004824      -4.999033
 H       0.410659       1.938345      -5.600331
 H       1.386399       0.460629      -5.511795
 C      -2.773619       1.229099       1.696167
 H      -3.314361       0.709965       2.498258
 C      -3.714569       2.318333       1.142486
 H      -3.239296       2.809608       0.287752
 H      -4.649009       1.876228       0.784722
 C      -4.048962       3.359124       2.221736
 H      -4.690286       4.137293       1.788356
 H      -4.632722       2.874320       3.017958
 C      -2.788395       3.979119       2.831721
 H      -3.058075       4.694772       3.618893
 H      -2.250021       4.544156       2.056925
 C      -1.868840       2.888268       3.388098
 H      -0.947798       3.329506       3.790774
 H      -2.371082       2.382064       4.225760
 C      -1.510191       1.856221       2.311979
 H      -0.859351       1.086679       2.729325
 H      -0.923089       2.340408       1.528587
 C      -1.621367      -1.511784       1.446923
 H      -0.559688      -1.250299       1.404090
 C      -1.183339      -3.995321       3.007380
 H      -2.193162      -4.408658       3.145441
 H      -0.488029      -4.682829       3.505851
 C      -0.878213      -3.918460       1.507253
 H      -0.994529      -4.905994       1.042472
 H       0.169332      -3.617642       1.359956
 C      -1.792000      -2.903730       0.805919
 H      -2.833833      -3.229976       0.909662
 H      -1.572775      -2.874298      -0.260464
 C      -1.115408      -2.608749       3.657452
 H      -0.077730      -2.245108       3.630170
 H      -1.402606      -2.668662       4.715012
 C      -2.010542      -1.587034       2.937580
 H      -1.901505      -0.617355       3.428418
 H      -3.062783      -1.882168       3.034418
 C      -4.088436      -0.605703      -0.152537
 H      -4.505745       0.353689      -0.483909
 C      -5.019697      -1.168002       0.937284
 C      -4.061959      -1.504727      -1.404348
 C      -6.431567      -1.403997       0.382319
 H      -4.616635      -2.116695       1.309975
 H      -5.065937      -0.483907       1.791488
 C      -5.483354      -1.739200      -1.934538
 H      -3.452016      -1.033582      -2.185011
 H      -3.594311      -2.467354      -1.175764
 C      -6.403434      -2.313624      -0.851210
 H      -7.066916      -1.837524       1.164994
 H      -6.877557      -0.436513       0.109373
 H      -5.896906      -0.783386      -2.288591
 H      -5.445730      -2.410495      -2.801835
 H      -6.039279      -3.309209      -0.557686
 H      -7.417690      -2.450114      -1.247096
 C       4.949010      -3.381840      -1.016617
 C       3.999346      -4.051694      -0.241106
 C       3.444816      -3.415159       0.872165
 C       3.831944      -2.118027       1.205689
 C       4.782134      -1.433935       0.431161
 C       5.340076      -2.084129      -0.680695
 H       5.387906      -3.868578      -1.883340
 H       3.695813      -5.061900      -0.501271
 H       2.711405      -3.930543       1.486603
 H       3.411211      -1.639239       2.083101
 H       6.075444      -1.564049      -1.288487
 C       5.224793      -0.059902       0.783938
 C       4.320140       0.998102       0.963033
 C       6.590560       0.233227       0.930743
 C       4.740242       2.283882       1.290618
 C       7.027923       1.515787       1.260244
 H       7.311330      -0.568196       0.797067
 C       6.101426       2.544652       1.446545
 H       3.997442       3.067086       1.408610
 H       8.090299       1.710287       1.374694
 H       6.433887       3.545648       1.704979
 O       2.967782       0.789721       0.707251
 C       2.073602       0.504176       1.768844
 O       2.450626       0.461137       2.923914
 O       0.905515       0.318209       1.272892

92
RhS3
SCF Energy (RM06): -2374.940257 Hartree
Rh      -0.911024       1.525593      -0.128150
 O       1.412616       0.960558      -2.205779
 C       0.278823       1.081549      -2.772761
Rh       1.542561       1.199934      -0.164633
 O      -0.833519       1.291147      -2.189221
 C       0.254904       0.995932      -4.277885
 H       0.377034       2.006458      -4.687975
 H      -0.700940       0.599408      -4.627686
 H       1.077580       0.376763      -4.642423
 P      -1.674542      -0.631855       0.237620
 O       1.517844       1.499759       1.880092
 C       0.434715       1.863520       2.444139
 O       1.711830       3.232973      -0.396725
 C       0.695806       3.991698      -0.532172
 O      -0.710517       1.947445       1.891412
 C       0.522285       2.247678       3.899214
 H       1.281890       1.648801       4.407287
 H      -0.444766       2.130423       4.392302
 H       0.820304       3.301711       3.966367
 O      -0.502392       3.593781      -0.490876
 C       0.961033       5.453040      -0.794338
 H       1.939644       5.748737      -0.409460
 H       0.177634       6.069457      -0.346062
 H       0.949651       5.623056      -1.878218
 C      -1.487530      -1.416793       1.925651
 H      -1.943626      -2.408892       1.812605
 O       1.865185      -0.851713      -0.004359
 C       3.148106      -0.774233      -0.068543
 O       3.722598       0.343597      -0.161283
 C      -2.262559      -0.687058       3.040826
 H      -1.892939       0.338747       3.132136
 H      -3.326970      -0.626218       2.794589
 C      -2.112273      -1.417447       4.384120
 H      -2.641732      -0.855393       5.164193
 H      -2.601993      -2.399822       4.313868
 C      -0.643274      -1.617388       4.769697
 H      -0.569718      -2.167424       5.716629
 H      -0.173925      -0.636285       4.933094
 C       0.109765      -2.354754       3.658339
 H       1.170621      -2.463596       3.919352
 H      -0.297927      -3.371347       3.555300
 C      -0.013627      -1.617078       2.319686
 H       0.526719      -2.155164       1.539070
 H       0.479577      -0.645854       2.397185
 C      -1.039820      -1.910594      -0.971795
 H       0.023776      -1.653590      -1.033776
 C      -0.896390      -4.117630      -2.953589
 H      -1.928983      -4.492311      -3.009686
 H      -0.299805      -4.726855      -3.644607
 C      -0.878728      -2.645749      -3.381114
 H      -1.311810      -2.533211      -4.383401
 H       0.160752      -2.291155      -3.441677
 C      -1.648640      -1.771740      -2.382146
 H      -2.695292      -2.098082      -2.359268
 H      -1.644748      -0.732681      -2.707996
 C      -0.379830      -4.282935      -1.519826
 H       0.688996      -4.025487      -1.487679
 H      -0.462470      -5.330476      -1.202903
 C      -1.130640      -3.383800      -0.524115
 H      -0.700893      -3.526498       0.470014
 H      -2.182466      -3.690879      -0.468227
 C      -3.526807      -0.436100       0.085690
 H      -3.775821       0.129070       0.993386
 C      -4.326670      -1.750458       0.124542
 C      -3.952604       0.461238      -1.093502
 C      -5.835882      -1.469129       0.149255
 H      -4.087018      -2.352460      -0.759518
 H      -4.043742      -2.344442       1.000451
 C      -5.464896       0.720911      -1.057573
 H      -3.411293       1.415830      -1.045087
 H      -3.685302      -0.006127      -2.046491
 C      -6.261401      -0.589155      -1.032029
 H      -6.388609      -2.417130       0.139980
 H      -6.091540      -0.960643       1.090322
 H      -5.707412       1.307691      -0.159327
 H      -5.755288       1.329355      -1.923461
 H      -6.087536      -1.135906      -1.970543
 H      -7.337196      -0.378725      -0.981658
 O       3.771847      -1.950956      -0.027531
 C       5.245248      -2.065984      -0.101280
 C       5.742056      -1.514185      -1.436350
 C       5.880218      -1.365886       1.098745
 C       5.463072      -3.575202      -0.024971
 H       5.214959      -1.995770      -2.267741
 H       5.594261      -0.434584      -1.501207
 H       6.811284      -1.727924      -1.541186
 H       5.449066      -1.743928       2.032578
 H       6.955873      -1.572648       1.111574
 H       5.733498      -0.285146       1.053031
 H       6.533974      -3.797186      -0.070628
 H       5.065126      -3.977603       0.912643
 H       4.967848      -4.081339      -0.860441

97
RhS4
SCF Energy (RM06): -2491.024858 Hartree
Rh      -0.660246      -1.472141      -0.568301
 O       1.470876      -1.806888       1.787689
 C       0.260178      -2.281323       2.189746
Rh       1.799676      -0.697840      -0.049444
 O      -0.685360      -2.255584       1.413427
 C       0.188043      -2.791270       3.588330
 H       0.984333      -3.521002       3.772853
 H      -0.785293      -3.250773       3.760948
 H       0.324447      -1.953632       4.284101
 P      -2.108015       0.248150      -0.108749
 O       1.821043       0.184941      -1.869676
 C       0.904310      -0.141460      -2.704050
 O       2.353193      -2.455993      -1.053085
 C       1.520920      -3.385190      -1.303194
 O      -0.165653      -0.775336      -2.456357
 C       1.151739       0.274487      -4.132612
 H       1.589476       1.275670      -4.165945
 H       0.227184       0.248348      -4.711634
 H       1.871670      -0.421266      -4.581389
 O       0.275644      -3.313475      -1.099370
 C       2.089560      -4.675892      -1.845444
 H       2.929094      -4.473974      -2.516053
 H       1.322024      -5.251715      -2.367464
 H       2.466070      -5.275814      -1.007390
 C      -2.261323       1.641932      -1.347100
 H      -3.035728       2.306206      -0.942349
 C      -2.734520       1.186369      -2.740588
 H      -2.021523       0.461976      -3.147010
 H      -3.705039       0.684281      -2.672118
 C      -2.862401       2.383549      -3.695786
 H      -3.165887       2.028194      -4.689128
 H      -3.665782       3.043864      -3.337011
 C      -1.559958       3.186318      -3.790313
 H      -1.693773       4.051172      -4.452879
 H      -0.778899       2.557843      -4.240930
 C      -1.100237       3.639808      -2.401143
 H      -0.143376       4.174383      -2.464545
 H      -1.833663       4.349299      -1.989937
 C      -0.957957       2.449523      -1.445982
 H      -0.655340       2.803211      -0.461572
 H      -0.147835       1.803638      -1.789507
 C      -1.888119       1.117725       1.539517
 H      -0.798290       1.240956       1.573246
 C      -2.465911       2.269190       4.226216
 H      -3.558355       2.173093       4.311777
 H      -2.114393       2.736716       5.154934
 C      -1.855704       0.873522       4.060552
 H      -2.144694       0.226480       4.898991
 H      -0.758305       0.948289       4.078058
 C      -2.297283       0.236171       2.736707
 H      -3.387849       0.121496       2.749794
 H      -1.878470      -0.765804       2.646245
 C      -2.129413       3.157717       3.023981
 H      -1.047167       3.348485       3.012493
 H      -2.620785       4.134527       3.121067
 C      -2.536676       2.509654       1.689900
 H      -2.244512       3.174368       0.873124
 H      -3.628585       2.418024       1.651056
 C      -3.814642      -0.527616      -0.188990
 H      -3.913159      -0.754402      -1.259175
 C      -4.983309       0.396392       0.196537
 C      -3.911961      -1.884133       0.536325
 C      -6.332730      -0.284637      -0.075612
 H      -4.917361       0.645110       1.262250
 H      -4.926727       1.341274      -0.354738
 C      -5.267821      -2.551179       0.265750
 H      -3.098698      -2.537731       0.199691
 H      -3.784781      -1.749127       1.615703
 C      -6.435079      -1.632895       0.647037
 H      -7.151462       0.378254       0.232641
 H      -6.443245      -0.444204      -1.158239
 H      -5.338759      -2.798947      -0.803789
 H      -5.330860      -3.498825       0.816154
 H      -6.419084      -1.461159       1.733540
 H      -7.392478      -2.117447       0.416589
 C       6.466782      -0.040020       1.070207
 C       5.957826      -1.324240       0.868264
 C       4.612099      -1.482180       0.522677
 C       3.757382      -0.379454       0.366766
 C       4.269289       0.923649       0.565975
 C       5.627726       1.062586       0.928485
 H       7.506161       0.104528       1.353834
 H       6.598040      -2.196384       0.981401
 H       4.222547      -2.481082       0.349058
 H       6.025131       2.052585       1.132932
 C       3.424791       2.137208       0.475218
 C       2.035676       2.090235       0.797273
 C       3.997669       3.386668       0.171417
 C       1.345965       3.315222       0.955889
 C       3.281895       4.578467       0.256968
 H       5.038613       3.420470      -0.137889
 C       1.951488       4.537632       0.688986
 H       0.314497       3.274473       1.285507
 H       3.758270       5.522457       0.007791
 H       1.379895       5.455828       0.802289
 O       1.365833       0.964129       1.016567
 H       2.144204      -1.794905       2.501370

105
RhS5+KOAc
SCF Energy (RM06): -3319.516701 Hartree
Rh      -0.619882      -0.785110      -1.298888
 O       1.447748      -1.577841       1.337085
 C       1.403076      -1.447314       2.634751
Rh       1.582443      -0.140098      -0.142018
 O       1.594663      -0.423297       3.293588
 C       1.152542      -2.783045       3.339300
 H       2.113931      -3.293210       3.497055
 H       0.504816      -3.439738       2.752062
 H       0.710637      -2.616453       4.324450
 P      -2.277525       0.343514      -0.121388
 O       1.767073       1.193772      -1.714888
 C       0.837852       1.399412      -2.552379
 O       2.436425      -1.613783      -1.358342
 C       1.825426      -2.084234      -2.377543
 O      -0.283699       0.803990      -2.566088
 C       1.082399       2.460153      -3.595919
 H       1.119308       3.440660      -3.107664
 H       0.290938       2.462461      -4.347465
 H       2.051474       2.292611      -4.076764
 O       0.630298      -1.827116      -2.675604
 C       2.595127      -3.034307      -3.262603
 H       3.672121      -2.952165      -3.096112
 H       2.368323      -2.840018      -4.314935
 H       2.271056      -4.058675      -3.040477
 C      -2.584072       2.115497      -0.651289
 H      -3.401381       2.458909      -0.004569
 C      -3.065930       2.266906      -2.107559
 H      -2.301754       1.872362      -2.783662
 H      -3.982373       1.692603      -2.275463
 C      -3.343710       3.740745      -2.443242
 H      -3.650546       3.823625      -3.494029
 H      -4.191575       4.093517      -1.837425
 C      -2.127960       4.632202      -2.167967
 H      -2.365440       5.680224      -2.392024
 H      -1.305935       4.341205      -2.838031
 C      -1.669035       4.481964      -0.714398
 H      -0.772723       5.087209      -0.525285
 H      -2.455607       4.862228      -0.045357
 C      -1.373356       3.017771      -0.372463
 H      -1.076117       2.930758       0.669614
 H      -0.516148       2.673553      -0.951307
 C      -2.049972       0.435680       1.730861
 H      -0.985956       0.689475       1.809324
 C      -2.671968       0.222293       4.629074
 H      -3.745178      -0.020519       4.622217
 H      -2.364042       0.271001       5.681750
 C      -1.894700      -0.875151       3.894824
 H      -2.081317      -1.853193       4.358476
 H      -0.820882      -0.674400       3.986146
 C      -2.266511      -0.932382       2.406174
 H      -3.321555      -1.221339       2.315375
 H      -1.677624      -1.693624       1.889743
 C      -2.460043       1.578885       3.948764
 H      -1.401430       1.865129       4.032985
 H      -3.041337       2.359612       4.456474
 C      -2.850094       1.532550       2.463681
 H      -2.671795       2.514869       2.018344
 H      -3.925117       1.336866       2.384233
 C      -3.937186      -0.438806      -0.550834
 H      -4.036426      -0.177793      -1.612859
 C      -5.132499       0.187991       0.195815
 C      -4.019210      -1.975541      -0.488437
 C      -6.466541      -0.311281      -0.377229
 H      -5.074756      -0.087908       1.255554
 H      -5.101558       1.280570       0.147568
 C      -5.358090      -2.470920      -1.054723
 H      -3.192547      -2.420062      -1.042606
 H      -3.913341      -2.316154       0.547038
 C      -6.554746      -1.839965      -0.335852
 H      -7.297475       0.137628       0.182097
 H      -6.561881       0.031539      -1.417945
 H      -5.409016      -2.221683      -2.125385
 H      -5.402235      -3.565626      -0.983102
 H      -6.561951      -2.171659       0.712998
 H      -7.496598      -2.181931      -0.783768
 C       5.495959       0.352547      -1.060067
 C       5.621273      -0.756115      -0.207491
 C       4.853492      -0.817328       0.951562
 C       3.947427       0.210463       1.259112
 C       3.827073       1.338793       0.418930
 C       4.621614       1.386283      -0.747847
 H       6.095677       0.408922      -1.964803
 H       6.324424      -1.550205      -0.444362
 H       4.974628      -1.644725       1.649348
 H       4.539930       2.246576      -1.404299
 C       3.037057       2.515296       0.873470
 C       1.665790       2.407261       1.259616
 C       3.701013       3.741997       1.022949
 C       1.088082       3.521855       1.921574
 C       3.087240       4.853945       1.600918
 H       4.740787       3.803876       0.708594
 C       1.778309       4.719228       2.077616
 H       0.072182       3.423625       2.290754
 H       3.629346       5.788700       1.710361
 H       1.287849       5.554657       2.572530
 O       0.905114       1.353899       1.032340
 H       3.377597       0.178287       2.181713
 O      -1.092301      -2.456172      -0.208791
 C      -0.542906      -3.614775      -0.092859
 O       0.526258      -4.002636      -0.600360
 C      -1.373589      -4.570306       0.758251
 H      -2.282915      -4.847492       0.210701
 H      -1.688162      -4.085042       1.687436
 H      -0.810321      -5.478490       0.987609
 K       2.887537      -3.596079       0.329364

97
RhS5
SCF Energy (RM06): -2491.038594 Hartree
Rh      -0.821163      -1.589665      -0.133141
 O       1.429699      -1.498202       2.119414
 C       1.893145      -0.945172       3.202223
Rh       1.568486      -0.816726       0.206402
 O       2.714055      -0.023989       3.271782
 C       1.346190      -1.604282       4.464104
 H       1.731410      -2.628826       4.537686
 H       0.254448      -1.669551       4.423086
 H       1.649350      -1.045984       5.352880
 P      -2.109709       0.313986      -0.236977
 O       1.504353      -0.377546      -1.830588
 C       0.647688      -0.974541      -2.536570
 O       2.088818      -2.758748      -0.336819
 C       1.253436      -3.705852      -0.198071
 O      -0.382118      -1.598792      -2.087731
 C       0.831990      -0.972159      -4.030355
 H       1.009252       0.052165      -4.372363
 H      -0.037997      -1.388389      -4.540889
 H       1.718921      -1.566232      -4.279214
 O       0.014853      -3.547041       0.028529
 C       1.786536      -5.114842      -0.282606
 H       2.667814      -5.157264      -0.927491
 H       1.018230      -5.800587      -0.648041
 H       2.084752      -5.436992       0.723217
 C      -1.963521       1.648777      -1.526530
 H      -2.758972       2.363067      -1.271146
 C      -2.241502       1.123614      -2.949096
 H      -1.523660       0.336394      -3.196052
 H      -3.236277       0.670543      -3.005558
 C      -2.137027       2.248926      -3.987949
 H      -2.302474       1.834291      -4.990440
 H      -2.939327       2.979656      -3.809481
 C      -0.782304       2.961181      -3.916534
 H      -0.737890       3.771456      -4.655310
 H       0.015235       2.248916      -4.175209
 C      -0.534629       3.504921      -2.506414
 H       0.450848       3.984462      -2.442917
 H      -1.280892       4.281715      -2.283025
 C      -0.621492       2.395505      -1.451382
 H      -0.490015       2.829825      -0.458779
 H       0.201220       1.689280      -1.591688
 C      -1.986235       1.165848       1.399649
 H      -1.021709       1.670046       1.290466
 C      -2.455508       1.992088       4.189654
 H      -3.411152       1.506070       4.436196
 H      -2.140866       2.543483       5.084857
 C      -1.421348       0.913046       3.841964
 H      -1.322054       0.202401       4.671776
 H      -0.436296       1.378438       3.701022
 C      -1.799480       0.164442       2.555740
 H      -2.724746      -0.400139       2.721977
 H      -1.007667      -0.554954       2.309205
 C      -2.675959       2.960684       3.020378
 H      -1.753585       3.530429       2.839439
 H      -3.456376       3.689842       3.272835
 C      -3.061090       2.209032       1.737078
 H      -3.192900       2.915981       0.910024
 H      -4.025143       1.710010       1.892658
 C      -3.800999      -0.417578      -0.540086
 H      -3.669413      -0.908319      -1.515534
 C      -4.977901       0.565814      -0.675724
 C      -4.138755      -1.530893       0.471520
 C      -6.249216      -0.183551      -1.101939
 H      -5.157050       1.059037       0.285478
 H      -4.750508       1.352815      -1.401640
 C      -5.412297      -2.276742       0.051612
 H      -3.301599      -2.238999       0.557196
 H      -4.287195      -1.090621       1.464828
 C      -6.592264      -1.312573      -0.122102
 H      -7.085802       0.522479      -1.177905
 H      -6.096989      -0.606020      -2.105877
 H      -5.224296      -2.797604      -0.898566
 H      -5.653633      -3.046554       0.795417
 H      -6.845340      -0.875449       0.854893
 H      -7.480428      -1.857925      -0.465296
 C       5.110466      -0.054123      -2.132297
 C       5.275839      -1.185626      -1.322077
 C       4.710862      -1.198632      -0.050873
 C       3.974819      -0.095550       0.415442
 C       3.802666       1.046243      -0.403475
 C       4.383307       1.045790      -1.681675
 H       5.548520      -0.034319      -3.127074
 H       5.845615      -2.037540      -1.682204
 H       4.836083      -2.061439       0.596678
 H       4.249292       1.907854      -2.328830
 C       3.083664       2.229277       0.112822
 C       1.827037       2.119088       0.785522
 C       3.682330       3.494321      -0.022218
 C       1.309784       3.296493       1.390701
 C       3.123663       4.646858       0.524388
 H       4.634280       3.555346      -0.544647
 C       1.933173       4.529550       1.253467
 H       0.379031       3.210409       1.942762
 H       3.618371       5.607109       0.411848
 H       1.486107       5.406851       1.715979
 O       1.075107       1.039775       0.839432
 H       3.661024      -0.048791       1.458806

99
RhS6
SCF Energy (RM06): -2679.138407 Hartree
Rh      -0.999627      -0.933944      -1.286804
 O       0.870765      -2.685540       0.549179
 C      -0.308102      -3.154898       0.487517
Rh       1.340216      -0.963727      -0.505727
 O      -1.280449      -2.660792      -0.173833
 C      -0.588967      -4.396494       1.295829
 H      -0.699818      -4.112340       2.348995
 H       0.250777      -5.093301       1.223182
 H      -1.509603      -4.880395       0.963571
 O       1.629674       0.694275      -1.685132
 C       0.699296       1.128032      -2.429466
 O      -0.496035       0.681158      -2.474892
 C       1.045240       2.264747      -3.356899
 H       1.478721       1.850903      -4.276293
 H       1.792722       2.911567      -2.890896
 H       0.154076       2.837358      -3.622350
 C       5.590959      -1.882632       0.392201
 C       4.826387      -2.622185       1.302736
 C       3.701252      -2.031965       1.865966
 C       3.301054      -0.723060       1.536565
 C       4.101738       0.064114       0.651853
 C       5.240411      -0.570535       0.096230
 H       6.480500      -2.316646      -0.057712
 H       5.107088      -3.637984       1.567914
 H       3.082464      -2.589402       2.561561
 H       5.890832       0.012449      -0.548991
 C       3.883039       1.494674       0.364114
 C       3.422659       2.393662       1.416759
 C       4.212783       2.008467      -0.898286
 C       3.343102       3.788241       1.041512
 C       4.115978       3.363691      -1.217707
 H       4.524538       1.313098      -1.674319
 C       3.670158       4.252102      -0.222279
 H       3.014095       4.478090       1.817065
 H       4.369834       3.718127      -2.213249
 H       3.582594       5.315568      -0.444737
 O       3.142812       2.003020       2.588930
 P      -2.099631       0.350242       0.287185
 C      -1.864221      -0.148494       2.076923
 H      -0.798292      -0.392321       2.105616
 C      -2.099844       0.954542       3.128278
 H      -3.161158       1.234687       3.154280
 H      -1.535456       1.858139       2.887170
 C      -1.660103       0.449947       4.512087
 H      -1.826301       1.234935       5.261626
 H      -0.580254       0.254024       4.474313
 C      -2.398193      -0.832581       4.912818
 H      -2.032010      -1.196594       5.881634
 H      -3.468306      -0.610887       5.040974
 C      -2.239123      -1.916395       3.840306
 H      -2.823903      -2.807031       4.105313
 H      -1.186845      -2.228939       3.789469
 C      -2.676003      -1.401561       2.461609
 H      -2.558821      -2.187776       1.713237
 H      -3.744103      -1.150092       2.503366
 C      -1.914120       2.205178       0.232001
 H      -2.555921       2.564210       1.047993
 C      -0.875944       4.830965      -0.699749
 H      -0.209868       4.536606      -1.524043
 H      -0.829503       5.925482      -0.628624
 C      -0.378493       4.184280       0.596257
 H       0.659488       4.474457       0.795446
 H      -0.982668       4.548214       1.440992
 C      -0.469415       2.655597       0.525324
 H       0.195045       2.289647      -0.261188
 H      -0.092581       2.203304       1.443526
 C      -2.304944       4.378776      -1.016339
 H      -2.983833       4.763171      -0.240735
 H      -2.641907       4.805016      -1.970328
 C      -2.424921       2.848317      -1.073058
 H      -3.470293       2.584326      -1.249718
 H      -1.847440       2.461145      -1.917122
 C      -3.890673      -0.040999      -0.098769
 H      -4.005309      -1.052847       0.309305
 C      -4.914521       0.862081       0.613487
 C      -4.188304      -0.156703      -1.609823
 C      -6.348306       0.378326       0.351698
 H      -4.814017       1.894038       0.256546
 H      -4.718703       0.878094       1.690206
 C      -5.628422      -0.631254      -1.849264
 H      -3.494402      -0.868881      -2.080889
 H      -4.036053       0.805981      -2.108822
 C      -6.643514       0.279629      -1.149437
 H      -7.061079       1.055850       0.838704
 H      -6.483624      -0.611112       0.812429
 H      -5.736640      -1.656005      -1.464702
 H      -5.828044      -0.672453      -2.927511
 H      -6.594581       1.284207      -1.594830
 H      -7.662976      -0.091672      -1.313788
 O       1.780265      -2.115778      -2.185557
 C       0.873992      -2.500780      -2.990626
 O      -0.351067      -2.198599      -2.885170
 C       1.290870      -3.406656      -4.123311
 H       2.353261      -3.287875      -4.348046
 H       0.692517      -3.204761      -5.015614
 H       1.114108      -4.447556      -3.824740
 C       1.965591      -0.297480       2.114167
 O       1.083552       0.090538       1.218779
 O       1.694147      -0.468092       3.301896

76
RhS7
SCF Energy (RM06): -2028.660539 Hartree
Rh      -0.838403      -0.221430       1.036284
 O      -2.654772       1.771260      -0.685004
 C      -2.245525       2.284849       0.398034
Rh      -2.114454      -0.236566      -1.145148
 O      -1.447068       1.759850       1.245754
 C      -2.764705       3.664923       0.745747
 H      -2.951068       4.246770      -0.160498
 H      -3.716280       3.561030       1.283131
 H      -2.064088       4.195449       1.395057
 O      -3.714809      -0.947000       0.223324
 C      -3.623671      -1.004064       1.479537
 O      -2.578521      -0.713429       2.146544
 C      -4.826944      -1.490735       2.263007
 H      -4.861962      -1.027661       3.253139
 H      -5.754524      -1.285122       1.722460
 H      -4.745700      -2.576587       2.401459
 O      -1.525271       0.185991      -2.817992
 P       1.218568       0.289992       0.133314
 C       1.551914       2.055709      -0.384708
 H       2.583054       2.061551      -0.761348
 C       1.487356       3.059556       0.782418
 H       0.490305       3.022545       1.232754
 H       2.207301       2.789691       1.562320
 C       1.791490       4.486661       0.301881
 H       1.700545       5.184940       1.144332
 H       2.836708       4.536220      -0.038091
 C       0.871724       4.912077      -0.847761
 H       1.132560       5.921972      -1.190337
 H      -0.165368       4.956925      -0.483968
 C       0.952280       3.911387      -2.005808
 H       0.263382       4.201632      -2.810328
 H       1.966175       3.933155      -2.433339
 C       0.623125       2.490543      -1.532207
 H       0.674262       1.786312      -2.366406
 H      -0.413879       2.448638      -1.198423
 C       1.738225      -0.717309      -1.364225
 H       0.799443      -0.761089      -1.932020
 C       3.306894      -2.415051      -3.240991
 H       4.303995      -2.470245      -2.779480
 H       3.353913      -3.000850      -4.168156
 C       2.278471      -3.014795      -2.275460
 H       2.559415      -4.041516      -2.006493
 H       1.298281      -3.071124      -2.769710
 C       2.151698      -2.159397      -1.008233
 H       3.123736      -2.139642      -0.499875
 H       1.444417      -2.608501      -0.313006
 C       2.979243      -0.950593      -3.553871
 H       2.040908      -0.904678      -4.125899
 H       3.759324      -0.513100      -4.190622
 C       2.819079      -0.105681      -2.279335
 H       2.568792       0.917467      -2.568180
 H       3.776907      -0.062822      -1.745635
 C       2.452625       0.045417       1.522005
 H       2.185345       0.857306       2.212520
 C       3.933229       0.230165       1.146064
 C       2.230739      -1.261338       2.308379
 C       4.827442       0.167051       2.393583
 H       4.235544      -0.559290       0.447757
 H       4.083354       1.184946       0.630045
 C       3.132644      -1.311357       3.548960
 H       1.176775      -1.338479       2.600067
 H       2.443548      -2.127297       1.673173
 C       4.609600      -1.133292       3.176490
 H       5.880797       0.265658       2.100962
 H       4.596937       1.023612       3.044042
 H       2.836549      -0.510440       4.242796
 H       2.983754      -2.261429       4.078421
 H       4.929986      -1.984584       2.557646
 H       5.234959      -1.144033       4.078425
 O      -1.519090      -2.256865      -1.341099
 C      -0.998461      -2.829055      -0.340148
 O      -0.598735      -2.274466       0.740236
 C      -0.846592      -4.334591      -0.408990
 H      -0.717682      -4.663164      -1.443129
 H      -0.005053      -4.674257       0.199882
 H      -1.760461      -4.799217      -0.016606

102
RhS8
SCF Energy (RM06): -2867.694272 Hartree
Rh      -1.055851      -0.682331      -1.285680
 O      -0.562976      -3.897423      -0.410078
 C      -1.742960      -3.499949      -0.416253
Rh       1.502941      -0.834098      -0.298994
 O      -2.147858      -2.287782      -0.583233
 C      -2.874334      -4.484661      -0.138769
 H      -3.124426      -4.443187       0.929622
 H      -2.564278      -5.506137      -0.375265
 H      -3.776789      -4.228313      -0.701876
 O       1.956137       0.529838      -1.692439
 C       1.047568       1.133332      -2.360921
 O      -0.188798       0.904465      -2.313312
 C       1.538431       2.246205      -3.254947
 H       2.451022       1.945394      -3.777120
 H       1.783222       3.115421      -2.634401
 H       0.768734       2.527434      -3.976461
 C       6.255641      -1.448903       0.659044
 C       5.373206      -2.523359       0.536178
 C       4.021670      -2.281686       0.276969
 C       3.505465      -0.981826       0.143749
 C       4.401082       0.104579       0.280446
 C       5.764665      -0.151415       0.527294
 H       7.311610      -1.616065       0.854706
 H       5.732803      -3.545495       0.634058
 H       3.352944      -3.129448       0.156649
 H       6.442708       0.693644       0.624537
 C       4.025210       1.548351       0.162143
 C       3.324336       2.224342       1.171901
 C       4.464695       2.301678      -0.934439
 C       3.052955       3.588240       1.084151
 C       4.198609       3.668003      -1.038678
 H       5.016378       1.795988      -1.721966
 C       3.486759       4.314996      -0.025831
 H       2.510512       4.067448       1.893376
 H       4.546438       4.223166      -1.905347
 H       3.274294       5.378272      -0.093027
 O       2.965434       1.566060       2.338393
 P      -2.182774       0.641880       0.185195
 C      -1.744440       0.371520       1.985556
 H      -0.652432       0.420084       1.943947
 C      -2.217730       1.411380       3.018764
 H      -3.306331       1.353983       3.141799
 H      -1.987102       2.431002       2.696460
 C      -1.550072       1.140110       4.376245
 H      -1.882207       1.884505       5.112104
 H      -0.462724       1.255633       4.266374
 C      -1.856243      -0.277427       4.875646
 H      -1.336622      -0.467640       5.824098
 H      -2.933914      -0.360581       5.082663
 C      -1.458374      -1.327640       3.830919
 H      -1.733358      -2.332617       4.176378
 H      -0.368214      -1.305504       3.706602
 C      -2.114938      -1.040438       2.472610
 H      -1.818001      -1.784705       1.729740
 H      -3.206577      -1.123143       2.574674
 C      -2.051885       2.494296      -0.018241
 H      -2.738457       2.929991       0.720215
 C      -0.976943       4.987635      -1.239136
 H      -0.279551       4.583980      -1.988069
 H      -0.927449       6.081749      -1.315675
 C      -0.537511       4.525891       0.153822
 H       0.490252       4.850930       0.356778
 H      -1.177889       5.002501       0.911400
 C      -0.630381       3.001397       0.294619
 H       0.079728       2.525484      -0.385052
 H      -0.322321       2.699800       1.298578
 C      -2.393456       4.493325      -1.551144
 H      -3.101719       4.971960      -0.858280
 H      -2.690905       4.794547      -2.564360
 C      -2.504252       2.968009      -1.412890
 H      -3.538879       2.664906      -1.599108
 H      -1.881244       2.482949      -2.170948
 C      -4.011099       0.241101       0.052727
 H      -4.089763      -0.697856       0.615668
 C      -4.978818       1.258225       0.682974
 C      -4.441674      -0.082614      -1.392383
 C      -6.424134       0.738484       0.642365
 H      -4.924734       2.206430       0.132299
 H      -4.697145       1.477286       1.716347
 C      -5.884103      -0.605731      -1.430241
 H      -3.757497      -0.821417      -1.820195
 H      -4.372354       0.818743      -2.014333
 C      -6.858597       0.387503      -0.785468
 H      -7.101281       1.487018       1.074266
 H      -6.498836      -0.158801       1.274371
 H      -5.931647      -1.562752      -0.889201
 H      -6.180660      -0.812721      -2.466959
 H      -6.885396       1.306954      -1.389049
 H      -7.877723      -0.020469      -0.784509
 C       1.974125       0.586930       2.229908
 O       1.309212       0.642543       1.128239
 O       1.821899      -0.136512       3.203894
 O       1.778488      -2.308394      -1.692778
 C       0.896484      -2.584890      -2.573929
 O      -0.191406      -1.979305      -2.756346
 C       1.210150      -3.765978      -3.464355
 H       2.286456      -3.942063      -3.532702
 H       0.790016      -3.616968      -4.462814
 H       0.739820      -4.653609      -3.024533
 C       0.482277      -3.175921       1.725805
 O      -0.027890      -4.004630       2.367914
 O       1.105977      -2.310756       1.242082

102
RhS9
SCF Energy (RM06): -2867.688566 Hartree
Rh      -0.942966      -0.044031       1.472983
 O       0.419259       2.708480       0.568873
 C      -0.614055       2.877387       1.295225
Rh       1.238266       0.808156       0.326408
 O      -1.351219       1.976076       1.802831
 C      -0.993620       4.316944       1.565921
 H      -1.115817       4.850525       0.617455
 H      -0.187263       4.810597       2.120211
 H      -1.919606       4.377893       2.141036
 O       1.751001      -1.193669       0.250945
 C       0.970868      -2.106397       0.679630
 O      -0.180930      -1.951898       1.190437
 C       1.486710      -3.521685       0.568196
 H       2.318120      -3.659934       1.267345
 H       1.870581      -3.689619      -0.440782
 H       0.697159      -4.238973       0.800174
 P      -2.541091      -0.206758      -0.147037
 C      -2.620599       1.156443      -1.440312
 H      -1.559136       1.333499      -1.638799
 C      -3.293192       0.833746      -2.790069
 H      -4.372660       0.694162      -2.649508
 H      -2.907756      -0.092664      -3.221532
 C      -3.053414       1.983286      -3.782880
 H      -3.540742       1.754988      -4.739946
 H      -1.974835       2.050473      -3.984974
 C      -3.556448       3.326494      -3.240193
 H      -3.313995       4.135469      -3.941515
 H      -4.653281       3.292936      -3.162183
 C      -2.970744       3.623484      -1.854357
 H      -3.399792       4.549911      -1.450342
 H      -1.886324       3.785229      -1.940243
 C      -3.228053       2.460208      -0.887059
 H      -2.828011       2.690824       0.100968
 H      -4.312945       2.334339      -0.767659
 C      -2.611544      -1.785679      -1.142400
 H      -3.476567      -1.683516      -1.811691
 C      -1.609580      -4.457624      -1.998672
 H      -0.740279      -4.592730      -1.338752
 H      -1.674406      -5.356026      -2.626576
 C      -1.393692      -3.210648      -2.861777
 H      -0.460386      -3.293448      -3.432002
 H      -2.212007      -3.131053      -3.593532
 C      -1.346339      -1.939311      -2.006843
 H      -0.468306      -1.976143      -1.359461
 H      -1.203375      -1.070901      -2.650857
 C      -2.873234      -4.311843      -1.144045
 H      -3.751662      -4.271740      -1.805566
 H      -3.004069      -5.191158      -0.499423
 C      -2.835202      -3.042438      -0.279595
 H      -3.774274      -2.962333       0.275090
 H      -2.027053      -3.119669       0.454472
 C      -4.176156      -0.080615       0.762490
 H      -4.248213       0.993196       0.979411
 C      -5.424435      -0.475416      -0.045031
 C      -4.149643      -0.790179       2.131694
 C      -6.707135      -0.204810       0.755630
 H      -5.378515      -1.541830      -0.299816
 H      -5.456977       0.074960      -0.990383
 C      -5.435940      -0.510075       2.920436
 H      -3.271496      -0.453638       2.699219
 H      -4.040045      -1.872581       1.997479
 C      -6.681303      -0.907653       2.118143
 H      -7.582282      -0.526287       0.176131
 H      -6.810157       0.879319       0.910799
 H      -5.485905       0.563265       3.157021
 H      -5.411096      -1.045989       3.878149
 H      -6.675907      -1.996654       1.961982
 H      -7.591580      -0.673148       2.684831
 O       2.019429       0.971274       2.221818
 C       1.431116       0.478061       3.238635
 O       0.271339      -0.016645       3.243562
 C       2.230977       0.463639       4.522032
 H       2.895741       1.329759       4.576301
 H       2.853134      -0.440146       4.535841
 H       1.570950       0.441682       5.392605
 C       3.023003       1.618230      -0.313116
 C       4.289560       0.999790      -0.236828
 C       5.436571       1.679458      -0.683123
 C       5.359731       2.963092      -1.224293
 C       4.110899       3.578678      -1.319161
 C       2.969357       2.909981      -0.864502
 H       6.401321       1.180330      -0.613525
 H       6.259116       3.468590      -1.567015
 H       4.021806       4.577681      -1.742404
 H       2.007056       3.408286      -0.936207
 O       4.199447      -1.339760      -1.942425
 C       2.863686      -1.324393      -2.284989
 O       2.487204      -0.065988      -2.457573
 O       2.214019      -2.322547      -2.482265
 C       1.080138       0.262345      -2.662707
 O       0.524078       0.713626      -1.618542
 O       0.649520       0.164017      -3.795409
 C       4.515321      -0.388398       0.273295
 C       4.842760      -0.616179       1.615434
 C       4.503377      -1.499884      -0.581527
 C       5.154712      -1.894269       2.084868
 H       4.847780       0.229030       2.296072
 C       4.832682      -2.776850      -0.138633
 C       5.161664      -2.977230       1.203252
 H       5.407101      -2.039545       3.131825
 H       4.819342      -3.600185      -0.845363
 H       5.417403      -3.973154       1.553980

86
RhX-SPhos
SCF Energy (RM06): -2409.075926 Hartree
Rh       1.763562      -0.277336       0.971504
Rh       2.424758      -0.129312      -1.358599
 P      -0.421032       0.197671       0.488062
 O      -3.703193       1.889237      -1.562060
 O      -2.547956      -2.633595      -1.201564
 O       1.313916      -2.274838       0.629878
 O       2.110562      -2.180685      -1.487696
 O       2.382032       1.690954       1.158347
 O       2.772721       1.888103      -1.066898
 O       3.778112      -0.845137       1.413569
 O       4.494265      -0.493907      -0.696276
 C      -1.065771       1.919626       0.801727
 H      -2.158078       1.816847       0.773236
 C      -0.680313       2.927405      -0.294264
 H      -1.051487       2.580174      -1.261517
 H       0.408795       2.998494      -0.375031
 C      -1.257658       4.315893       0.013797
 H      -0.940804       5.024305      -0.762380
 H      -2.354273       4.264413      -0.031454
 C      -0.838946       4.815572       1.400722
 H      -1.287875       5.796197       1.604066
 H       0.252210       4.953298       1.423190
 C      -1.241215       3.808908       2.483766
 H      -0.910435       4.153785       3.471901
 H      -2.338090       3.735919       2.522263
 C      -0.650961       2.421808       2.198015
 H      -0.971401       1.716767       2.971723
 H       0.441992       2.472964       2.243269
 C      -0.628576      -0.028127      -1.326512
 C       0.581119       0.094817      -2.054097
 C       0.520043       0.227276      -3.453373
 H       1.445834       0.338109      -4.019326
 C      -0.696646       0.199705      -4.130964
 H      -0.727727       0.307321      -5.212824
 C      -1.876634       0.005445      -3.413397
 H      -2.828493      -0.059406      -3.932484
 C      -1.859379      -0.112775      -2.018313
 C      -3.168679      -0.380813      -1.362273
 C      -3.519425      -1.696345      -1.008436
 C      -4.790070      -1.987423      -0.494993
 H      -5.065378      -2.998881      -0.224419
 C      -5.703223      -0.947162      -0.327817
 H      -6.687089      -1.166834       0.077249
 C      -5.385112       0.368400      -0.664046
 H      -6.114132       1.155732      -0.519339
 C      -4.115810       0.644172      -1.192301
 C      -4.604879       2.977290      -1.376953
 H      -5.525398       2.835880      -1.955945
 H      -4.081638       3.862172      -1.741885
 H      -4.857040       3.111966      -0.318405
 C      -2.809478      -3.972293      -0.787224
 H      -3.026958      -4.023627       0.286127
 H      -1.895314      -4.529701      -0.998880
 H      -3.641758      -4.410733      -1.350755
 C       4.686197      -0.781379       0.520078
 C       1.604677      -2.794532      -0.497853
 C       2.747993       2.338565       0.122984
 C      -1.458987      -0.930753       1.580210
 H      -1.580305      -1.841346       0.982551
 C      -2.846532      -0.406849       1.994996
 H      -3.431652      -0.098120       1.132062
 H      -2.720574       0.478331       2.630498
 C      -3.610633      -1.474721       2.791128
 H      -4.601453      -1.088580       3.062994
 H      -3.779398      -2.347560       2.146456
 C      -2.838513      -1.906124       4.041759
 H      -3.374728      -2.707105       4.566771
 H      -2.772977      -1.057021       4.737743
 C      -1.422895      -2.363394       3.674750
 H      -0.850996      -2.606885       4.579369
 H      -1.480898      -3.284764       3.076600
 C      -0.674472      -1.295931       2.863446
 H       0.325745      -1.663213       2.622290
 H      -0.549873      -0.394833       3.478150
 C       1.354132      -4.273117      -0.651749
 H       1.075586      -4.508324      -1.682056
 H       2.278108      -4.816001      -0.415864
 H       0.573807      -4.605763       0.036221
 C       6.105790      -1.039989       0.979534
 H       6.746242      -1.314584       0.138089
 H       6.502871      -0.123130       1.433366
 H       6.129324      -1.825454       1.740193
 C       3.214798       3.756146       0.336541
 H       4.297895       3.747851       0.512768
 H       3.017498       4.363157      -0.550147
 H       2.728082       4.195412       1.210166

64
SPhos
SCF Energy (RM06): -1503.109723 Hartree
 P       0.792638      -0.098281      -0.484961
 C       2.630506      -0.054952      -0.124622
 H       2.881309      -0.745323       0.690409
 C       3.042230       1.366842       0.300336
 H       2.750644       2.074625      -0.488971
 H       2.497948       1.663052       1.204252
 O      -0.317203       3.036824      -0.008696
 C       4.554970       1.468814       0.536217
 H       4.821808       2.497834       0.810274
 H       4.830616       0.832014       1.389582
 C       5.343352       1.024763      -0.701842
 H       6.422155       1.066460      -0.503724
 H       5.144453       1.726399      -1.525406
 C       4.936931      -0.388290      -1.136975
 H       5.474972      -0.676902      -2.049239
 H       5.230235      -1.105205      -0.356216
 C       3.422807      -0.495085      -1.369600
 H       3.163943      -1.524607      -1.643064
 H       3.140529       0.140115      -2.222269
 C       0.459718      -1.930416      -0.781152
 H       0.966206      -2.131108      -1.737050
 C      -0.823843      -4.576494      -0.337008
 H      -1.345777      -4.416574       0.618134
 H      -1.029633      -5.610873      -0.641518
 C      -1.372151      -3.593739      -1.378472
 H      -2.457950      -3.717693      -1.485695
 H      -0.928202      -3.821170      -2.358870
 C      -1.049707      -2.141659      -1.001077
 H      -1.587668      -1.880417      -0.082229
 H      -1.416113      -1.459348      -1.778378
 C       0.680977      -4.371021      -0.125726
 H       1.214482      -4.622135      -1.054341
 H       1.054867      -5.054320       0.648143
 C       0.998835      -2.918670       0.262447
 H       2.081051      -2.796057       0.386189
 H       0.540158      -2.701321       1.235505
 C       0.060368       0.154900       1.204944
 C       0.699901      -0.280692       2.377852
 H       1.662870      -0.775040       2.314738
 C       0.125023      -0.096181       3.635729
 H       0.644680      -0.444602       4.524394
 C      -1.116946       0.531042       3.744666
 C      -1.763471       0.977496       2.593526
 C      -1.188628       0.806354       1.326326
 C      -1.910886       1.330238       0.130892
 C      -3.076326       0.703277      -0.344945
 C      -3.724595       1.169960      -1.497932
 C      -3.206726       2.281388      -2.160733
 H      -3.705998       2.645961      -3.054351
 C      -2.066721       2.940490      -1.701033
 H      -1.689797       3.806606      -2.230774
 C      -1.428240       2.464739      -0.548529
 C       0.338218       4.061779      -0.748465
 H       0.636777       3.707422      -1.742157
 H       1.227861       4.322275      -0.172389
 H      -0.295774       4.950804      -0.853457
 H      -4.615072       0.681289      -1.873165
 H      -2.726004       1.475158       2.669963
 H      -1.576512       0.677530       4.718416
 O      -3.502331      -0.374886       0.372743
 C      -4.548643      -1.172875      -0.172873
 H      -4.295426      -1.534605      -1.176248
 H      -4.657108      -2.022836       0.503549
 H      -5.495548      -0.620736      -0.213710

17
tBuCO3-
SCF Energy (RM06): -421.669763 Hartree
 C      -1.093874       0.809994       1.266144
 C      -0.945508      -0.045270       0.000000
 H      -0.984231       0.181066       2.158821
 H      -0.320184       1.579024       1.283764
 H      -2.083003       1.283998       1.304577
 C      -1.093888       0.809843      -1.266245
 C      -2.006142      -1.152509       0.000068
 H      -0.984278       0.180810      -2.158852
 H      -2.083014       1.283848      -1.304702
 H      -0.320194       1.578866      -1.283977
 H      -3.017479      -0.728348       0.000027
 H      -1.898948      -1.787940      -0.886968
 H      -1.898971      -1.787817       0.887195
 O       0.300042      -0.763418       0.000044
 C       1.566729      -0.080731      -0.000014
 O       1.564035       1.170884      -0.000001
 O       2.514223      -0.886400       0.000007

18
tBuOCO2H
SCF Energy (RM06): -422.143524 Hartree
 C       1.168715       0.802192      -1.271281
 C       1.022787      -0.031290      -0.000001
 H       0.993315       0.181881      -2.157149
 H       0.470587       1.641158      -1.281444
 H       2.188999       1.196412      -1.327210
 C       1.168732       0.802073       1.271356
 C       2.002581      -1.201292      -0.000060
 H       0.993324       0.181683       2.157168
 H       2.189024       1.196267       1.327318
 H       0.470621       1.641052       1.281601
 H       3.028946      -0.821219      -0.000052
 H       1.863349      -1.824800       0.889350
 H       1.863335      -1.824722      -0.889522
 O      -0.292657      -0.716163      -0.000029
 C      -1.420262      -0.016530      -0.000001
 O      -1.567006       1.190672       0.000035
 O      -2.447309      -0.892637      -0.000023
 H      -3.261049      -0.353605      -0.000004

18
tBuOCO2K
SCF Energy (RM06): -1021.531339 Hartree
 C      -1.916983      -0.932496      -1.269146
 C      -1.936448      -0.075046       0.000036
 H      -1.906153      -0.290495      -2.158299
 H      -1.032779      -1.571511      -1.286339
 H      -2.814855      -1.560167      -1.314678
 C      -1.917231      -0.933590       1.268487
 C      -3.171519       0.829824       0.000302
 H      -1.906565      -0.292352       2.158194
 H      -2.815107      -1.561310       1.313325
 H      -1.033017      -1.572598       1.285275
 H      -4.086879       0.227760       0.000024
 H      -3.180320       1.471608       0.888507
 H      -3.180217       1.472282      -0.887417
 O      -0.832555       0.872164       0.000530
 C       0.488345       0.459783      -0.000044
 O       0.763728      -0.772418      -0.000320
 O       1.305743       1.416417       0.000010
 K       3.304399      -0.239125       0.000097

15
tBuOH
SCF Energy (RM06): -233.586560 Hartree
 C      -0.486949      -0.704304       1.260860
 C       0.001939       0.017559       0.000000
 H      -0.159711      -0.168654       2.159143
 H      -1.583452      -0.758495       1.274408
 H      -0.100622      -1.729141       1.308242
 C      -0.486949      -0.704304      -1.260860
 C       1.524769       0.139555      -0.000000
 H      -0.159711      -0.168654      -2.159143
 H      -0.100622      -1.729141      -1.308242
 H      -1.583452      -0.758495      -1.274408
 H       1.992227      -0.850839      -0.000000
 H       1.866157       0.683412      -0.888135
 H       1.866157       0.683412       0.888135
 O      -0.486949       1.373333       0.000000
 H      -1.458240       1.318892       0.000000

15
tBuOK
SCF Energy (RM06): -832.926974 Hartree
 C       1.630650       0.901604      -1.137703
 C       1.080110       0.000037      -0.000198
 H       1.260705       0.539104      -2.106240
 H       1.260884       1.927338      -1.005079
 H       2.729517       0.937749      -1.183526
 C       1.630004       0.534766       1.349692
 C       1.630743      -1.436341      -0.211680
 H       1.260030      -0.092704       2.171793
 H       2.728846       0.556900       1.404494
 H       1.259385       1.554772       1.519254
 H       2.729547      -1.494110      -0.221531
 H       1.261811      -2.092629       0.588115
 H       1.259516      -1.835718      -1.165170
 O      -0.283088       0.000001      -0.000155
 K      -2.595504      -0.000058      -0.000081

121
TS1-dppb
SCF Energy (RM06): -4231.777005 Hartree
 O       1.190749      -0.965278       1.761964
 C       0.137907      -1.116088       2.463717
Rh       1.047085      -0.303434      -0.228245
 O      -1.054935      -0.881263       2.097347
 C       0.317192      -1.655279       3.864940
 H       0.007881      -2.708112       3.887044
 H      -0.325102      -1.110927       4.563508
 H       1.358902      -1.580217       4.185500
 O       0.587769       0.275407      -2.170240
 C      -0.605841       0.300460      -2.590396
 O       0.894197      -2.363255      -0.691878
 C      -0.244484      -2.942384      -0.709587
 O      -1.655052       0.061068      -1.907050
 C      -0.823168       0.612427      -4.051785
 H      -1.673403       1.289069      -4.168838
 H      -1.054582      -0.318232      -4.584679
 H       0.071499       1.056939      -4.491758
 O      -1.336984      -2.379041      -0.449892
 C      -0.274721      -4.423138      -1.014399
 H       0.639926      -4.745255      -1.518448
 H      -1.145703      -4.661829      -1.630746
 H      -0.381295      -4.978546      -0.073670
 C       4.547429       0.196439      -3.500389
 C       4.072260      -1.090248      -3.219290
 C       3.362148      -1.311898      -2.037617
 C       3.109595      -0.291782      -1.097172
 C       3.648985       0.990174      -1.373037
 C       4.337908       1.223897      -2.580977
 H       5.079082       0.397452      -4.427452
 H       4.244236      -1.903708      -3.921531
 H       2.962440      -2.307825      -1.855670
 H       3.558589      -0.650752       0.357241
 H       4.708442       2.221253      -2.805705
 C       3.564453       2.070886      -0.366352
 C       2.420863       2.260199       0.470160
 C       4.670300       2.926989      -0.194821
 C       2.472227       3.301457       1.433099
 C       4.693742       3.955101       0.743614
 H       5.550087       2.753184      -0.809063
 C       3.573684       4.136883       1.563672
 H       1.603566       3.435307       2.063159
 H       5.572189       4.586186       0.846834
 H       3.560624       4.925694       2.313126
 O       1.273034       1.607293       0.373205
 K       2.659186      -3.303590       1.235888
 O       4.075376      -1.085527       1.241317
 C       5.219614      -1.675624       0.926801
 O       6.048670      -0.853818       0.284709
 O       5.449576      -2.848159       1.225750
 C       7.342419      -1.312549      -0.263736
 C       7.852697      -0.065232      -0.981746
 H       8.832675      -0.267150      -1.425987
 H       7.161699       0.229731      -1.777978
 H       7.954564       0.770184      -0.280903
 C       7.119953      -2.452440      -1.255898
 H       6.392826      -2.155376      -2.018312
 H       8.067256      -2.683506      -1.755144
 H       6.761173      -3.353763      -0.755299
 C       8.269811      -1.704777       0.884378
 H       9.265019      -1.932709       0.487360
 H       8.367192      -0.877912       1.596717
 H       7.894133      -2.584301       1.411261
Rh      -1.519665      -0.334968       0.126572
 P      -3.951667      -0.972946       0.491919
 C      -5.238391      -0.447118      -0.712910
 C      -4.829095       0.182983      -1.897789
 C      -5.775272       0.616676      -2.830765
 C      -7.136271       0.419573      -2.592520
 C      -7.551643      -0.220593      -1.420258
 C      -6.609430      -0.652378      -0.486882
 C      -4.095585      -2.801281       0.476287
 C      -4.649920      -3.499802      -0.604583
 C      -4.606266      -4.895984      -0.644315
 C      -4.008892      -5.612146       0.394683
 C      -3.453006      -4.922288       1.477209
 C      -3.489256      -3.529515       1.514003
 H      -3.771296       0.334324      -2.083475
 H      -5.445324       1.113373      -3.739449
 H      -7.872318       0.760262      -3.315520
 H      -8.609763      -0.383339      -1.233988
 H      -6.943688      -1.157135       0.414966
 H      -5.115589      -2.957077      -1.421093
 H      -5.044959      -5.422607      -1.487845
 H      -3.977153      -6.697732       0.363821
 H      -2.983674      -5.470560       2.290089
 H      -3.021184      -3.003992       2.341834
 P      -1.925072       1.890405       0.523100
 C      -1.757005       2.890526      -1.012250
 C      -2.878553       3.192693      -1.799493
 C      -2.734505       3.897755      -2.996487
 C      -1.470612       4.314060      -3.419757
 C      -0.349849       4.013342      -2.641705
 C      -0.488975       3.302216      -1.449439
 C      -1.082570       2.871858       1.825384
 C      -1.027416       4.269771       1.736871
 C      -0.522950       5.025413       2.797558
 C      -0.080076       4.394265       3.962323
 C      -0.142960       3.001543       4.060021
 C      -0.639924       2.246068       2.997750
 H      -3.869144       2.875258      -1.497365
 H      -3.613539       4.121770      -3.594869
 H      -1.359704       4.864212      -4.350158
 H       0.639423       4.326793      -2.965196
 H       0.378955       3.033318      -0.861739
 H      -1.373946       4.773083       0.840150
 H      -0.477094       6.107581       2.711743
 H       0.311722       4.982997       4.786999
 H       0.200015       2.500851       4.961414
 H      -0.688283       1.169410       3.076824
 C      -3.686500       2.274931       1.006039
 H      -4.348352       1.752362       0.311840
 H      -3.824540       3.347617       0.828081
 C      -4.674281      -0.533660       2.165660
 H      -4.689360      -1.460906       2.746429
 H      -5.717378      -0.225999       2.033608
 C      -3.894562       0.532189       2.946495
 H      -4.235505       0.494048       3.989836
 H      -2.835087       0.263571       2.957727
 C      -4.076295       1.972182       2.459044
 H      -3.510208       2.635856       3.122310
 H      -5.132957       2.252293       2.568602

90
TS1-IiPr
SCF Energy (RM06): -2927.640511 Hartree
Rh       2.448136      -1.032584       0.433186
 O      -0.067640      -1.143093      -1.566115
 C       1.017573      -1.558081      -2.104178
Rh       0.004739      -0.339041       0.352874
 O       2.154372      -1.617742      -1.552720
 C       0.910559      -2.075236      -3.520119
 H       0.007893      -1.699558      -4.007121
 H       0.873956      -3.172184      -3.500668
 H       1.794529      -1.785626      -4.094820
 O       0.328651       0.284055       2.321817
 C       1.400096      -0.012418       2.942658
 O      -0.494758      -2.263771       1.074510
 C       0.435467      -3.112586       1.314238
 O       2.458043      -0.501950       2.433159
 C       1.399575       0.237518       4.431936
 H       0.836691      -0.566248       4.922864
 H       0.897343       1.181957       4.658865
 H       2.416158       0.247780       4.829500
 O       1.660023      -2.908263       1.109498
 C       0.012970      -4.463559       1.846712
 H      -1.046028      -4.474075       2.114933
 H       0.613973      -4.717307       2.725771
 H       0.205125      -5.232236       1.088042
 C      -3.571079       1.870684       2.631192
 C      -3.433976       0.483091       2.770268
 C      -2.669929      -0.221884       1.842994
 C      -2.029968       0.414536       0.758486
 C      -2.209981       1.815623       0.609612
 C      -2.970427       2.526728       1.557385
 H      -4.147254       2.438938       3.357229
 H      -3.913738      -0.033428       3.598437
 H      -2.548353      -1.296062       1.963472
 H      -2.356219      -0.173746      -0.492624
 H      -3.083069       3.603314       1.456616
 C      -1.667911       2.513236      -0.572008
 C      -0.367803       2.214321      -1.079188
 C      -2.447199       3.479547      -1.232804
 C       0.066061       2.892819      -2.246226
 C      -1.997478       4.149948      -2.368228
 H      -3.444203       3.685320      -0.850808
 C      -0.726342       3.847281      -2.873476
 H       1.059473       2.657572      -2.619996
 H      -2.631396       4.881818      -2.860781
 H      -0.355899       4.353538      -3.762085
 O       0.502057       1.421997      -0.480335
 K      -2.057475      -3.104787      -1.085183
 O      -2.920236      -0.677424      -1.433923
 C      -4.182497      -0.945156      -1.190251
 O      -4.876820       0.149638      -0.852921
 O      -4.652155      -2.085435      -1.277900
 C      -6.294998       0.088994      -0.456634
 C       6.463040      -1.003156      -1.254741
 C       5.017678      -0.741296      -1.679986
 C       4.849790      -0.666446      -3.196176
 C       3.400906       2.636232       2.567672
 C       2.098575       3.875275       0.787359
 C       2.627358       2.518584       1.252323
 H       4.244167       3.329639       2.463199
 H       3.784585       1.663145       2.884343
 H       1.656847       3.806405      -0.208843
 H       2.883044       4.640606       0.777265
 H       6.544525      -1.041220      -0.162502
 H       7.141436      -0.227508      -1.626995
 H       3.807364      -0.459642      -3.455223
 H       5.482897       0.116852      -3.629165
 H       1.782797       1.848474       1.356619
 H       4.387619      -1.539157      -1.292228
 C       4.482872       2.606167      -0.432272
 C       5.130893       1.726406      -1.233577
 H       4.641139       3.660423      -0.273303
 H       5.961383       1.861399      -1.908039
 C       3.483525       0.585821      -0.152269
 N       3.483543       1.900228       0.222631
 N       4.518412       0.496075      -1.047745
 H       2.741546       3.021632       3.353631
 H       1.320794       4.208549       1.483519
 H       5.137251      -1.622109      -3.648156
 H       6.795008      -1.965405      -1.659507
 C      -6.596912       1.541699      -0.093199
 H      -7.642932       1.640438       0.214654
 H      -5.956457       1.872880       0.730646
 H      -6.424205       2.198889      -0.952378
 C      -7.140483      -0.363234      -1.646174
 H      -6.912470      -1.395242      -1.920049
 H      -8.202982      -0.294393      -1.388057
 H      -6.956771       0.282841      -2.512073
 C      -6.468563      -0.816466       0.762026
 H      -6.255309      -1.858378       0.516332
 H      -5.800889      -0.498227       1.569040
 H      -7.501052      -0.744770       1.121333

110
TS1-IMes
SCF Energy (RM06): -3389.521078 Hartree
Rh       1.945412       0.328878      -1.231345
 O      -0.728993       1.898893      -0.493424
 C       0.209558       2.668822      -0.900774
Rh      -0.471856      -0.185679      -0.641655
 O       1.392525       2.327122      -1.187774
 C      -0.160076       4.117628      -1.127176
 H      -0.479347       4.243183      -2.171775
 H       0.705686       4.761672      -0.971052
 H      -0.976762       4.423355      -0.468760
 O       0.032299      -2.161299      -1.012627
 C       1.182575      -2.465490      -1.468613
 O      -0.887956       0.175508      -2.681528
 C       0.046376       0.346379      -3.542898
 O       2.178853      -1.688926      -1.587158
 C       1.348276      -3.886644      -1.951241
 H       0.896874      -4.584543      -1.241336
 H       2.401814      -4.129274      -2.093487
 H       0.821653      -3.994031      -2.908011
 O       1.274705       0.376785      -3.272192
 C      -0.387374       0.567241      -4.973700
 H      -1.359963       0.107293      -5.166043
 H       0.358461       0.166740      -5.665118
 H      -0.467662       1.646711      -5.158411
 C      -3.907202      -3.529472      -0.496733
 C      -3.778470      -2.737075      -1.644224
 C      -3.063358      -1.544784      -1.566090
 C      -2.470811      -1.090574      -0.366751
 C      -2.645435      -1.883882       0.796873
 C      -3.348417      -3.103523       0.705667
 H      -4.439380      -4.476386      -0.539865
 H      -4.219047      -3.056362      -2.585758
 H      -2.931416      -0.962237      -2.474627
 H      -2.832362       0.242464      -0.029208
 H      -3.442510      -3.734489       1.584960
 C      -2.145327      -1.448714       2.116433
 C      -0.906445      -0.759894       2.282807
 C      -2.905131      -1.750333       3.266202
 C      -0.468983      -0.495161       3.608741
 C      -2.478390      -1.446216       4.553879
 H      -3.871819      -2.227060       3.130266
 C      -1.231713      -0.827981       4.718422
 H       0.505855      -0.034230       3.725038
 H      -3.100898      -1.686276       5.411131
 H      -0.856740      -0.601949       5.714233
 O      -0.069192      -0.414603       1.319570
 K      -2.911789       2.084023      -2.308803
 O      -3.461558       1.260678       0.131174
 C      -4.744524       1.092718      -0.095602
 O      -5.353206       1.703919      -0.981074
 O      -5.291763       0.197316       0.737006
 C      -6.703596      -0.211894       0.635270
 C       3.500529      -0.436654       2.632556
 C       3.221732       0.876899       2.771527
 H       3.913679      -1.158854       3.318430
 H       3.341388       1.552207       3.603573
 C       2.653484       0.288296       0.633700
 N       3.168340      -0.784758       1.324725
 N       2.722251       1.316311       1.546191
 C       3.551650      -2.080951       0.826783
 C       4.684669      -2.181138       0.007987
 C       2.845145      -3.213707       1.255618
 C       5.094332      -3.456090      -0.395763
 C       3.293925      -4.467359       0.830318
 C       4.412119      -4.610170       0.001764
 H       5.970297      -3.546434      -1.034046
 H       2.747757      -5.352588       1.148361
 C       2.563933       2.732206       1.331835
 C       3.562058       3.418209       0.624623
 C       1.486800       3.401791       1.928369
 C       3.456029       4.808050       0.516764
 C       1.427018       4.793469       1.800794
 C       2.398422       5.514379       1.099648
 H       4.224339       5.350942      -0.029081
 H       0.592576       5.323075       2.254828
 C       1.623733      -3.083561       2.124686
 H       0.982640      -2.282650       1.753350
 H       1.059007      -4.021319       2.137529
 H       1.886931      -2.839722       3.162028
 C       5.432344      -0.957726      -0.449420
 H       4.834366      -0.379415      -1.164859
 H       5.665228      -0.288654       0.385982
 H       6.370091      -1.237951      -0.938798
 C       4.844808      -5.973597      -0.476465
 H       5.872440      -5.957936      -0.853845
 H       4.783519      -6.717936       0.325618
 H       4.198739      -6.325996      -1.292014
 C       0.416874       2.652007       2.674838
 H       0.754753       2.367690       3.679314
 H      -0.476099       3.274699       2.791781
 H       0.144886       1.736150       2.146792
 C       4.709278       2.685708      -0.017269
 H       5.194236       1.998770       0.684788
 H       4.361577       2.082796      -0.865118
 H       5.461087       3.390112      -0.385793
 C       2.283267       7.009598       0.939867
 H       1.856277       7.476363       1.834288
 H       3.258407       7.467431       0.743326
 H       1.625914       7.264163       0.097085
 C      -6.810595      -1.293060       1.709378
 H      -7.836741      -1.671889       1.757163
 H      -6.140582      -2.128125       1.480406
 H      -6.543127      -0.890017       2.691937
 C      -6.992389      -0.799509      -0.745444
 H      -6.927663      -0.037178      -1.523731
 H      -6.282069      -1.600620      -0.973698
 H      -8.002435      -1.223947      -0.752258
 C      -7.602894       0.978445       0.964521
 H      -8.647826       0.651197       0.999322
 H      -7.342016       1.394003       1.944409
 H      -7.506741       1.762567       0.210607

103
TS1-K2CO3
SCF Energy (RM06): -3954.808381 Hartree
Rh      -1.352551      -1.450813      -0.560717
 O       0.902577      -1.336421       1.693777
 C      -0.173001      -1.896056       2.096722
Rh       0.999605      -0.567766      -0.243024
 O      -1.229481      -2.071357       1.418130
 C      -0.163090      -2.438171       3.506342
 H       0.581235      -1.920519       4.115739
 H       0.089186      -3.506200       3.475752
 H      -1.152627      -2.341861       3.960350
 P      -2.787961       0.280085      -0.061146
 O       0.849403       0.043348      -2.221674
 C      -0.147082      -0.286436      -2.938542
 O       1.669705      -2.484842      -0.812185
 C       0.847964      -3.420371      -1.103580
 O      -1.194320      -0.894350      -2.546415
 C      -0.061298       0.063552      -4.404698
 H       0.396602       1.048041      -4.532417
 H      -1.047888       0.044189      -4.871815
 H       0.579891      -0.671929      -4.906617
 O      -0.405096      -3.293156      -1.109279
 C       1.439480      -4.774627      -1.417710
 H       2.475656      -4.683209      -1.752516
 H       0.843649      -5.283714      -2.179916
 H       1.417202      -5.391786      -0.510046
 C      -2.921415       1.777336      -1.185866
 H      -3.674643       2.416153      -0.707054
 C      -3.444644       1.443225      -2.598063
 H      -2.771965       0.725712      -3.076247
 H      -4.430135       0.971433      -2.541493
 C      -3.559071       2.705759      -3.465532
 H      -3.897452       2.424796      -4.471394
 H      -4.333315       3.363454      -3.043450
 C      -2.236512       3.474382      -3.537793
 H      -2.353942       4.381346      -4.144836
 H      -1.480546       2.850825      -4.037368
 C      -1.747873       3.825425      -2.130026
 H      -0.782891       4.347639      -2.175176
 H      -2.461995       4.519374      -1.661690
 C      -1.606634       2.572190      -1.258225
 H      -1.279852       2.853854      -0.256318
 H      -0.815217       1.932998      -1.657161
 C      -2.677983       0.969314       1.678886
 H      -1.593571       1.057366       1.810176
 C      -3.539558       1.869314       4.387807
 H      -4.634007       1.770450       4.337801
 H      -3.299505       2.242974       5.391507
 C      -2.905729       0.494218       4.155237
 H      -3.273918      -0.228252       4.895337
 H      -1.815836       0.561475       4.289447
 C      -3.212046      -0.013174       2.740675
 H      -4.299229      -0.108705       2.636817
 H      -2.783410      -1.004094       2.591681
 C      -3.069471       2.868408       3.326061
 H      -1.996230       3.053702       3.468733
 H      -3.574388       3.834277       3.456758
 C      -3.306777       2.361682       1.892987
 H      -2.890769       3.089721       1.191147
 H      -4.385885       2.311988       1.701615
 C      -4.455627      -0.536645      -0.316617
 H      -4.469294      -0.682644      -1.404698
 C      -5.682989       0.317513       0.047198
 C      -4.555188      -1.952266       0.287411
 C      -6.980062      -0.381506      -0.385997
 H      -5.707809       0.484242       1.130411
 H      -5.617990       1.304275      -0.423929
 C      -5.856168      -2.636172      -0.154775
 H      -3.690281      -2.551289      -0.026566
 H      -4.524582      -1.906607       1.380346
 C      -7.084459      -1.791871       0.206946
 H      -7.845464       0.224017      -0.087597
 H      -7.002001      -0.447922      -1.483688
 H      -5.830440      -2.788919      -1.243921
 H      -5.927252      -3.630509       0.304519
 H      -7.160431      -1.717838       1.301861
 H      -8.001067      -2.284269      -0.142023
 C       4.637512       1.393377      -2.562996
 C       4.622050      -0.001467      -2.403780
 C       3.850794      -0.561026      -1.385345
 C       3.076649       0.225444      -0.501666
 C       3.119995       1.637031      -0.662583
 C       3.896387       2.197544      -1.697569
 H       5.214267       1.848137      -3.364812
 H       5.192094      -0.637918      -3.077732
 H       3.823203      -1.641360      -1.293003
 H       3.153847      -0.079142       0.779919
 H       3.901765       3.274506      -1.840787
 C       2.413239       2.528610       0.276438
 C       1.131710       2.214250       0.825558
 C       3.039935       3.726795       0.673834
 C       0.570496       3.130271       1.754564
 C       2.465909       4.616988       1.575295
 H       4.027876       3.943601       0.275909
 C       1.212039       4.305589       2.116966
 H      -0.401105       2.884232       2.166056
 H       2.990318       5.523607       1.863244
 H       0.736953       4.977557       2.828378
 O       0.373810       1.186527       0.493963
 K       3.287912      -2.733245       1.482562
 O       3.667982      -0.189631       1.991116
 C       4.997725      -0.221040       1.791621
 O       5.695127       0.807334       2.035269
 O       5.490620      -1.308536       1.294881
 K       6.991630       0.278607      -0.147270

103
TS1-KHCO3
SCF Energy (RM06): -3355.427297 Hartree
Rh      -1.023117      -1.452766      -0.562188
 O       1.288978      -1.269950       1.656135
 C       0.218826      -1.825026       2.089542
Rh       1.306309      -0.459029      -0.273938
 O      -0.834626      -2.050293       1.424548
 C       0.211884      -2.236444       3.542473
 H       1.226599      -2.318121       3.940300
 H      -0.323006      -3.180944       3.671975
 H      -0.317785      -1.466320       4.116671
 P      -2.545119       0.196951      -0.056308
 O       1.071942       0.175186      -2.236907
 C       0.091424      -0.215260      -2.946152
 O       2.062982      -2.327153      -0.916182
 C       1.273863      -3.286674      -1.227407
 O      -0.912805      -0.886900      -2.547685
 C       0.144272       0.143280      -4.412045
 H       0.544656       1.152354      -4.540898
 H      -0.843837       0.069518      -4.870552
 H       0.821278      -0.553601      -4.921997
 O       0.018932      -3.228282      -1.160920
 C       1.912492      -4.586559      -1.661691
 H       2.967202      -4.447347      -1.910573
 H       1.379992      -4.994248      -2.526034
 H       1.828010      -5.320249      -0.849613
 C      -2.743709       1.696559      -1.167926
 H      -3.528227       2.294793      -0.687645
 C      -3.245827       1.358376      -2.586299
 H      -2.540522       0.679401      -3.072887
 H      -4.208708       0.840730      -2.538899
 C      -3.414916       2.627637      -3.435016
 H      -3.737086       2.347744      -4.446489
 H      -4.219327       3.243163      -3.005717
 C      -2.128062       3.456227      -3.490469
 H      -2.284554       4.365868      -4.084604
 H      -1.343247       2.875073      -3.996569
 C      -1.659383       3.808785      -2.076147
 H      -0.718537       4.374089      -2.111092
 H      -2.405001       4.463784      -1.600808
 C      -1.465356       2.550759      -1.221485
 H      -1.155568       2.832032      -0.213467
 H      -0.644047       1.953716      -1.625030
 C      -2.481149       0.892631       1.685724
 H      -1.403910       1.040727       1.820386
 C      -3.427082       1.748571       4.384341
 H      -4.512421       1.582268       4.317408
 H      -3.226321       2.137578       5.390860
 C      -2.704530       0.416129       4.164287
 H      -3.032727      -0.326290       4.903422
 H      -1.623487       0.556766       4.311372
 C      -2.960035      -0.116739       2.748571
 H      -4.037159      -0.285958       2.635278
 H      -2.463822      -1.077668       2.609309
 C      -3.001973       2.771905       3.327249
 H      -1.944471       3.023502       3.484887
 H      -3.566459       3.705742       3.446823
 C      -3.187980       2.248811       1.892864
 H      -2.802539       2.998570       1.196703
 H      -4.259758       2.140522       1.686179
 C      -4.174610      -0.693229      -0.319326
 H      -4.182094      -0.833224      -1.408470
 C      -5.440640       0.100545       0.049667
 C      -4.206868      -2.114754       0.278729
 C      -6.704881      -0.656939      -0.382304
 H      -5.471566       0.261914       1.133476
 H      -5.423359       1.091135      -0.417697
 C      -5.477304      -2.856859      -0.158925
 H      -3.316961      -2.672537      -0.042893
 H      -4.172327      -2.071437       1.371799
 C      -6.741982      -2.071160       0.209085
 H      -7.596656      -0.092489      -0.080952
 H      -6.726384      -0.722852      -1.480033
 H      -5.449398      -3.006292      -1.248492
 H      -5.500347      -3.854337       0.298527
 H      -6.816925      -2.001939       1.304415
 H      -7.636253      -2.605057      -0.136851
 C       4.872999       1.816198      -2.491266
 C       4.919199       0.418808      -2.416685
 C       4.118486      -0.236133      -1.484292
 C       3.279364       0.459628      -0.586222
 C       3.286104       1.878753      -0.635678
 C       4.067240       2.533564      -1.610608
 H       5.464808       2.345627      -3.233965
 H       5.558094      -0.146948      -3.090994
 H       4.124337      -1.323027      -1.463122
 H       3.550676       0.051394       0.793588
 H       4.036389       3.617298      -1.683758
 C       2.552559       2.681985       0.363517
 C       1.293887       2.277891       0.905739
 C       3.130456       3.880050       0.830929
 C       0.700386       3.110214       1.891257
 C       2.524540       4.689312       1.786403
 H       4.105171       4.163164       0.443088
 C       1.290598       4.291491       2.316536
 H      -0.253122       2.794444       2.297451
 H       3.011461       5.599353       2.124937
 H       0.792627       4.898428       3.069522
 O       0.586455       1.232094       0.522096
 K       3.546305      -2.874722       1.390513
 O       4.080625      -0.299638       1.786385
 C       5.371649      -0.455829       1.631843
 O       6.032014       0.694073       1.389901
 O       5.955021      -1.539350       1.705849
 H       6.970121       0.459067       1.253629

105
TS1-KOAc
SCF Energy (RM06): -3319.483496 Hartree
Rh      -1.050732      -1.455309      -0.536167
 O       1.272046      -1.253798       1.655731
 C       0.202914      -1.792937       2.107832
Rh       1.289104      -0.484912      -0.290544
 O      -0.860528      -2.018997       1.457447
 C       0.206763      -2.181991       3.566950
 H       1.224621      -2.259849       3.957409
 H      -0.328812      -3.123409       3.715250
 H      -0.316760      -1.402217       4.133707
 P      -2.547534       0.224935      -0.051155
 O       1.048029       0.107119      -2.266916
 C       0.057995      -0.289660      -2.958804
 O       2.021434      -2.376394      -0.887226
 C       1.219055      -3.335438      -1.162136
 O      -0.951271      -0.938188      -2.534925
 C       0.103860       0.025241      -4.434826
 H       0.555839       1.006498      -4.600692
 H      -0.895012      -0.008739      -4.874572
 H       0.731506      -0.723094      -4.935178
 O      -0.035224      -3.257323      -1.096823
 C       1.837538      -4.659335      -1.549708
 H       2.894950      -4.546466      -1.800236
 H       1.300558      -5.088105      -2.401024
 H       1.738891      -5.362444      -0.712721
 C      -2.737582       1.701446      -1.193920
 H      -3.510761       2.320502      -0.721690
 C      -3.255188       1.335747      -2.599865
 H      -2.564699       0.632923      -3.073650
 H      -4.225987       0.835372      -2.531970
 C      -3.410023       2.584998      -3.480350
 H      -3.742510       2.283790      -4.482317
 H      -4.202282       3.223962      -3.062880
 C      -2.111026       3.391806      -3.564374
 H      -2.256793       4.287533      -4.181902
 H      -1.337758       2.785378      -4.058459
 C      -1.629836       3.774804      -2.162236
 H      -0.681641       4.326069      -2.217049
 H      -2.363899       4.452244      -1.700570
 C      -1.448161       2.536793      -1.276134
 H      -1.128301       2.838749      -0.276981
 H      -0.637269       1.918187      -1.667898
 C      -2.460136       0.958940       1.673585
 H      -1.380465       1.100745       1.793675
 C      -3.364916       1.887731       4.361720
 H      -4.452591       1.730460       4.313395
 H      -3.146874       2.298687       5.355843
 C      -2.658469       0.542976       4.164570
 H      -2.985385      -0.178175       4.925022
 H      -1.574341       0.675362       4.295584
 C      -2.936244      -0.020708       2.765043
 H      -4.016183      -0.182055       2.668015
 H      -2.451061      -0.989484       2.642651
 C      -2.945284       2.881792       3.274808
 H      -1.884231       3.129866       3.412166
 H      -3.501796       3.822292       3.378718
 C      -3.153118       2.325841       1.855968
 H      -2.769960       3.055468       1.137540
 H      -4.228131       2.221674       1.664614
 C      -4.187384      -0.655276      -0.280642
 H      -4.208340      -0.816385      -1.366612
 C      -5.441803       0.157240       0.086717
 C      -4.222814      -2.064337       0.345945
 C      -6.718260      -0.599058      -0.309924
 H      -5.456845       0.344182       1.166685
 H      -5.422210       1.136328      -0.404250
 C      -5.506917      -2.803842      -0.054598
 H      -3.344440      -2.637201       0.019489
 H      -4.167780      -1.999841       1.437141
 C      -6.758495      -1.998504       0.315303
 H      -7.600887      -0.019895      -0.009612
 H      -6.755825      -0.690790      -1.405360
 H      -5.497851      -2.977845      -1.140834
 H      -5.531284      -3.790572       0.425510
 H      -6.815097      -1.902938       1.409754
 H      -7.662798      -2.532262      -0.003695
 C       4.844082       1.727641      -2.591630
 C       4.863528       0.328796      -2.516016
 C       4.078118      -0.309463      -1.560238
 C       3.277911       0.404963      -0.641394
 C       3.302756       1.823234      -0.701681
 C       4.074171       2.462696      -1.693402
 H       5.430194       2.243590      -3.348061
 H       5.475557      -0.249274      -3.204537
 H       4.072470      -1.395958      -1.526324
 H       3.539196       0.024562       0.688993
 H       4.064823       3.547014      -1.764610
 C       2.608558       2.633695       0.317517
 C       1.346828       2.254314       0.871153
 C       3.228202       3.806666       0.793908
 C       0.793968       3.083140       1.882437
 C       2.660272       4.614039       1.774373
 H       4.202797       4.070163       0.391857
 C       1.425170       4.239522       2.318658
 H      -0.160830       2.786678       2.300477
 H       3.176725       5.504660       2.120646
 H       0.957507       4.845804       3.091345
 O       0.604589       1.238712       0.471504
 K       3.551395      -2.867625       1.432023
 O       4.056977      -0.330313       1.725054
 C       5.372931      -0.422539       1.694592
 O       5.942067      -1.466630       2.034497
 C       6.131731       0.798604       1.229294
 H       5.925943       0.971676       0.167168
 H       5.790680       1.684564       1.775023
 H       7.206071       0.661900       1.369151

127
TS1-SPhos
SCF Energy (RM06): -3968.900284 Hartree
Rh       1.426233      -0.854914       0.318538
 O      -1.082721      -0.974091      -1.701173
 C       0.021603      -1.341373      -2.234376
Rh      -1.098486      -0.387279       0.311144
 O       1.152377      -1.393708      -1.670181
 C      -0.044135      -1.808981      -3.671207
 H      -0.074054      -2.906311      -3.691821
 H       0.851834      -1.496576      -4.212467
 H      -0.936179      -1.421738      -4.169152
 P       2.388663       1.148422      -0.248842
 O      -0.815387       0.078146       2.319464
 C       0.310972      -0.074300       2.888002
 O      -1.384882      -2.438766       0.717430
 C      -0.374718      -3.193052       0.938892
 O       1.402840      -0.414034       2.333730
 C       0.350359       0.149787       4.381512
 H      -0.355311       0.932326       4.671280
 H       1.359279       0.411121       4.707688
 H       0.052834      -0.778553       4.885727
 O       0.819425      -2.810480       0.895898
 C      -0.651059      -4.651373       1.225467
 H      -1.675357      -4.800534       1.576066
 H       0.056225      -5.030299       1.968142
 H      -0.503345      -5.230338       0.304379
 C       2.383567       2.578257       0.966136
 H       2.900810       3.393295       0.442888
 C       3.209751       2.227100       2.221297
 H       2.759174       1.363225       2.715255
 H       4.221770       1.927992       1.935866
 C       3.274110       3.409619       3.196583
 H       3.838761       3.114633       4.091062
 H       3.829173       4.237672       2.730775
 C       1.874221       3.898372       3.581915
 H       1.940260       4.757575       4.262007
 H       1.349318       3.099671       4.126424
 C       1.071812       4.263654       2.329726
 H       0.057076       4.583162       2.602282
 H       1.550320       5.121261       1.833042
 C       0.986533       3.089327       1.345356
 H       0.443072       3.396796       0.451578
 H       0.400844       2.277859       1.783427
 C       1.864713       1.790493      -1.933387
 H       0.798201       1.542100      -1.950213
 C       2.121701       2.876705      -4.690263
 H       3.188164       3.139199      -4.750874
 H       1.674075       3.139189      -5.657488
 C       1.993637       1.372484      -4.424806
 H       2.502961       0.799912      -5.211252
 H       0.932863       1.083423      -4.456328
 C       2.580782       1.010507      -3.055222
 H       3.645534       1.275297      -3.050880
 H       2.520476      -0.063773      -2.875081
 C       1.462235       3.685679      -3.567618
 H       0.379230       3.505257      -3.596581
 H       1.606955       4.761153      -3.732893
 C       2.006817       3.303723      -2.179807
 H       1.483957       3.877093      -1.408454
 H       3.062799       3.593379      -2.131054
 C      -4.803519       0.664024       3.150655
 C      -4.542000      -0.682969       2.869551
 C      -3.752253      -1.005518       1.767229
 C      -3.213285      -0.024148       0.908426
 C      -3.528554       1.331646       1.178224
 C      -4.302230       1.656952       2.311137
 H      -5.395107       0.938821       4.020497
 H      -4.941862      -1.465371       3.510724
 H      -3.525517      -2.052001       1.579108
 H      -3.478641      -0.290784      -0.493200
 H      -4.506444       2.699393       2.541020
 C      -3.123181       2.402180       0.245437
 C      -1.874947       2.390624      -0.451116
 C      -4.021493       3.460505       0.000208
 C      -1.616439       3.458988      -1.349807
 C      -3.742712       4.502412      -0.878841
 H      -4.984364       3.438947       0.503644
 C      -2.517472       4.494019      -1.556616
 H      -0.667070       3.446721      -1.867793
 H      -4.469867       5.292101      -1.045170
 H      -2.266918       5.290667      -2.253794
 O      -0.897015       1.519553      -0.284838
 K      -2.987260      -3.047691      -1.478055
 O      -3.987446      -0.621295      -1.517864
 C      -5.233631      -1.010712      -1.359595
 O      -5.627507      -2.133829      -1.691446
 O      -5.995884      -0.056491      -0.811822
 C      -7.404964      -0.288447      -0.445547
 O       4.491763      -0.924232       2.325228
 C       4.220737       0.939679      -0.454825
 C       5.001823       2.065593      -0.779877
 H       4.536848       3.039817      -0.865184
 C       6.373085       1.967313      -0.995213
 H       6.945863       2.855311      -1.247829
 C       7.000653       0.724626      -0.885153
 C       6.244610      -0.392109      -0.545326
 C       4.858654      -0.304188      -0.320254
 C       4.187822      -1.573678       0.096102
 C       3.918614      -2.577137      -0.861357
 C       3.575200      -3.873860      -0.464660
 C       3.525210      -4.171580       0.896627
 H       3.257893      -5.178294       1.206691
 C       3.802209      -3.215140       1.869833
 H       3.751328      -3.475819       2.919668
 C       4.139482      -1.917214       1.466732
 C       4.255005      -1.123992       3.716016
 H       3.206062      -1.372448       3.898881
 H       4.495551      -0.174286       4.197479
 H       4.905577      -1.908088       4.123198
 H       3.355814      -4.640942      -1.197052
 H       6.726767      -1.360134      -0.439813
 H       8.069810       0.628675      -1.053123
 O       4.053678      -2.190980      -2.157257
 C       3.582276      -3.074697      -3.169483
 H       2.534651      -3.340559      -3.000043
 H       3.673440      -2.526996      -4.109419
 H       4.193071      -3.984616      -3.222738
 C      -8.228953      -0.518162      -1.711160
 H      -7.938047      -1.447521      -2.205187
 H      -9.291741      -0.576300      -1.451681
 H      -8.092928       0.313797      -2.411276
 C      -7.789194       1.027895       0.227573
 H      -7.166971       1.202840       1.111378
 H      -7.656920       1.868220      -0.462427
 H      -8.838289       0.995968       0.539045
 C      -7.515758      -1.448137       0.543371
 H      -7.251505      -2.397752       0.074623
 H      -6.856432      -1.279919       1.400865
 H      -8.546452      -1.512126       0.909215

112
TS1-tBuOK
SCF Energy (RM06): -3324.009815 Hartree
Rh       1.230351      -1.538453       0.310169
 O      -1.199779      -1.217958      -1.709289
 C      -0.134158      -1.629844      -2.283459
Rh      -1.124030      -0.641179       0.304387
 O       0.979339      -1.858484      -1.722233
 C      -0.206712      -1.835601      -3.776501
 H      -1.216482      -2.116562      -4.088345
 H       0.512369      -2.591240      -4.100663
 H       0.044832      -0.886743      -4.266924
 P       2.630057       0.271870      -0.020108
 O      -0.788611      -0.249190       2.313156
 C       0.229918      -0.718276       2.909299
 O      -1.756382      -2.594525       0.789056
 C      -0.920944      -3.562551       0.845280
 O       1.226541      -1.294029       2.362572
 C       0.245016      -0.599224       4.413613
 H      -0.301164       0.291838       4.731661
 H       1.268334      -0.572250       4.794493
 H      -0.258434      -1.476638       4.839419
 O       0.320059      -3.447551       0.658472
 C      -1.484150      -4.939007       1.111672
 H      -2.489295      -4.879212       1.535308
 H      -0.826544      -5.491796       1.788569
 H      -1.529419      -5.495465       0.166612
 C       2.786967       1.618341       1.277378
 H       3.513510       2.323097       0.853820
 C       3.372220       1.125705       2.616485
 H       2.736916       0.338075       3.029211
 H       4.363289       0.688366       2.462401
 C       3.496532       2.274458       3.628522
 H       3.878306       1.880004       4.579183
 H       4.241402       2.997082       3.263657
 C       2.163245       2.997039       3.841862
 H       2.285625       3.822316       4.555151
 H       1.437156       2.298242       4.282800
 C       1.618155       3.512529       2.507347
 H       0.647009       4.004634       2.650741
 H       2.303628       4.274404       2.106665
 C       1.464519       2.376201       1.489671
 H       1.102808       2.776958       0.541163
 H       0.694238       1.679523       1.828689
 C       2.446881       1.182484      -1.648644
 H       1.358423       1.282900      -1.718158
 C       3.208478       2.442977      -4.242610
 H       4.303387       2.336611      -4.246777
 H       2.934631       2.949062      -5.177271
 C       2.573857       1.050688      -4.174367
 H       2.906438       0.434397      -5.019787
 H       1.480583       1.140661      -4.255933
 C       2.929060       0.352447      -2.855268
 H       4.018259       0.237157      -2.809981
 H       2.493937      -0.646885      -2.826492
 C       2.783985       3.289561      -3.038912
 H       1.707925       3.496454      -3.112100
 H       3.291648       4.262693      -3.055762
 C       3.070833       2.592952      -1.698106
 H       2.682216       3.220014      -0.891372
 H       4.155866       2.521413      -1.554352
 C       4.315458      -0.547642       0.063312
 H       4.375806      -0.836437       1.121064
 C       5.517147       0.367589      -0.233481
 C       4.407942      -1.866641      -0.731358
 C       6.839891      -0.359979       0.049223
 H       5.493792       0.674589      -1.285532
 H       5.462139       1.282898       0.365543
 C       5.735441      -2.580825      -0.441171
 H       3.568676      -2.523462      -0.467571
 H       4.328961      -1.672985      -1.805479
 C       6.936887      -1.674202      -0.734367
 H       7.683920       0.296458      -0.198352
 H       6.908795      -0.574050       1.125888
 H       5.758498      -2.880560       0.617040
 H       5.797225      -3.502137      -1.034456
 H       6.965173      -1.450714      -1.811052
 H       7.873267      -2.193231      -0.493149
 C      -4.148859       1.142247       3.350262
 C      -4.335592      -0.202170       3.002322
 C      -3.863290      -0.655786       1.776145
 C      -3.205798       0.191171       0.854540
 C      -3.037457       1.554606       1.220862
 C      -3.506381       2.007430       2.467326
 H      -4.501486       1.513060       4.309610
 H      -4.843389      -0.879232       3.685337
 H      -4.004459      -1.703540       1.521418
 H      -3.528937       0.006880      -0.348763
 H      -3.356740       3.046207       2.750513
 C      -2.448859       2.521311       0.274102
 C      -1.299109       2.217855      -0.514952
 C      -3.063804       3.777937       0.116128
 C      -0.877002       3.183000      -1.466235
 C      -2.613902       4.726147      -0.798787
 H      -3.946313       3.992909       0.712986
 C      -1.510102       4.411349      -1.601216
 H      -0.016294       2.937605      -2.078075
 H      -3.125624       5.678776      -0.900963
 H      -1.142588       5.124610      -2.335776
 O      -0.536446       1.149681      -0.378390
 K      -3.483934      -2.589317      -1.418127
 O      -4.168963      -0.167636      -1.582893
 C      -5.518480       0.205885      -1.656880
 C      -6.412975      -0.794093      -0.885922
 H      -6.347778      -1.799486      -1.328956
 H      -6.099061      -0.857548       0.162071
 H      -7.472325      -0.505574      -0.905099
 C      -5.930294       0.200336      -3.141720
 H      -6.982968       0.481227      -3.282425
 H      -5.306412       0.904413      -3.705576
 H      -5.783862      -0.799551      -3.571995
 C      -5.748518       1.618455      -1.082040
 H      -5.512145       1.647452      -0.013652
 H      -5.100166       2.340303      -1.590884
 H      -6.789984       1.942812      -1.208037

115
TS1
SCF Energy (RM06): -3512.593220 Hartree
Rh      -1.645519      -1.432212      -0.525657
 O       0.782026      -1.370652       1.553903
 C      -0.284514      -1.878506       2.046197
Rh       0.755381      -0.606614      -0.394443
 O      -1.392685      -2.028229       1.450757
 C      -0.192749      -2.391753       3.464518
 H      -0.037158      -3.478343       3.443945
 H      -1.127423      -2.201951       3.998726
 H       0.641383      -1.926325       3.994435
 P      -3.008568       0.334605       0.056951
 O       0.456566      -0.006242      -2.360519
 C      -0.597921      -0.320564      -2.997314
 O       1.331591      -2.550090      -1.000425
 C       0.459942      -3.456622      -1.240513
 O      -1.625234      -0.902294      -2.522634
 C      -0.614259       0.014462      -4.469590
 H      -1.634987       0.031455      -4.856843
 H      -0.045882      -0.751368      -5.012327
 H      -0.128797       0.978089      -4.644955
 O      -0.784519      -3.296969      -1.137046
 C       0.980530      -4.820486      -1.632615
 H       2.020244      -4.768275      -1.964398
 H       0.359574      -5.246291      -2.425987
 H       0.914445      -5.492811      -0.767438
 C      -3.177151       1.832330      -1.062672
 H      -3.878723       2.494096      -0.538748
 C      -3.801307       1.508736      -2.435694
 H      -3.183011       0.769644      -2.952831
 H      -4.794256       1.066280      -2.311590
 C      -3.934937       2.770790      -3.301167
 H      -4.346747       2.496474      -4.281153
 H      -4.659947       3.453097      -2.833139
 C      -2.597608       3.498989      -3.464099
 H      -2.727482       4.406476      -4.067850
 H      -1.894742       2.850927      -4.008029
 C      -2.007855       3.841215      -2.093429
 H      -1.032744       4.333859      -2.204748
 H      -2.668900       4.558580      -1.584121
 C      -1.847504       2.588129      -1.224791
 H      -1.448737       2.864623      -0.247643
 H      -1.102163       1.923722      -1.668751
 C      -2.764749       1.029864       1.781339
 H      -1.672088       1.091488       1.838277
 C      -3.418448       1.962747       4.537508
 H      -4.515767       1.889567       4.562360
 H      -3.102221       2.335034       5.520427
 C      -2.834119       0.572015       4.270688
 H      -3.167413      -0.138147       5.038751
 H      -1.736321       0.614382       4.329953
 C      -3.248023       0.065702       2.883332
 H      -4.341604      -0.003943       2.854301
 H      -2.854079      -0.935842       2.711268
 C      -2.998361       2.945671       3.440267
 H      -1.914078       3.106820       3.509265
 H      -3.471103       3.923598       3.598756
 C      -3.343433       2.437984       2.029518
 H      -2.958223       3.152563       1.296972
 H      -4.433827       2.414692       1.911880
 C      -4.713425      -0.434362      -0.076749
 H      -4.808556      -0.583297      -1.160418
 C      -5.887689       0.454895       0.368944
 C      -4.809640      -1.844250       0.540424
 C      -7.231515      -0.208717       0.033379
 H      -5.830762       0.625393       1.450403
 H      -5.829325       1.437933      -0.110703
 C      -6.157482      -2.493153       0.196955
 H      -3.986115      -2.467129       0.167488
 H      -4.699038      -1.795617       1.628086
 C      -7.332727      -1.613212       0.640601
 H      -8.056062       0.422233       0.389297
 H      -7.333904      -0.278796      -1.059515
 H      -6.214319      -2.650960      -0.890297
 H      -6.222985      -3.483294       0.666112
 H      -7.328046      -1.532827       1.737713
 H      -8.285373      -2.080887       0.360983
 C       4.324146       1.304912      -2.917468
 C       4.270801      -0.088237      -2.782282
 C       3.500018      -0.641089      -1.762326
 C       2.779076       0.152777      -0.844626
 C       2.880880       1.563423      -0.964602
 C       3.638931       2.117198      -2.016637
 H       4.897715       1.756420      -3.723096
 H       4.814472      -0.728367      -3.473169
 H       3.432725      -1.723663      -1.689401
 H       3.035199      -0.195399       0.515617
 H       3.681930       3.196165      -2.137525
 C       2.268859       2.457540       0.037765
 C       1.022239       2.166301       0.672717
 C       2.957545       3.628407       0.415424
 C       0.552107       3.078532       1.654259
 C       2.471591       4.516480       1.369388
 H       3.923618       3.823840      -0.041987
 C       1.249092       4.230093       1.990292
 H      -0.394203       2.850248       2.129815
 H       3.041135       5.401716       1.637536
 H       0.843015       4.901217       2.743994
 O       0.218802       1.161083       0.379532
 K       2.987589      -3.071232       1.219383
 O       3.562229      -0.534023       1.542488
 C       4.861885      -0.677418       1.408727
 O       5.455918       0.457304       1.016932
 O       5.442121      -1.746129       1.628047
 C       6.897207       0.530907       0.718728
 C       7.057084       1.968497       0.227031
 H       8.106841       2.167316      -0.012034
 H       6.456087       2.135380      -0.672882
 H       6.735435       2.678437       0.996578
 C       7.265334      -0.457212      -0.387115
 H       6.625082      -0.303800      -1.261671
 H       8.305172      -0.289524      -0.688675
 H       7.161060      -1.489739      -0.049060
 C       7.694852       0.297976       2.000634
 H       8.760161       0.463047       1.805452
 H       7.377557       0.999487       2.780438
 H       7.560054      -0.722157       2.366179

92
TS2'
SCF Energy (RM06): -2450.514038 Hartree
Rh       0.524604      -0.459076       1.165662
 O      -0.749586      -2.020059      -1.283502
 C       0.139641      -2.711379      -0.682455
Rh      -1.330125      -0.214613      -0.439385
 O       0.727704      -2.388605       0.400584
 C       0.534379      -4.015728      -1.324964
 H      -0.339176      -4.507254      -1.761410
 H       1.016938      -4.674361      -0.600226
 H       1.244554      -3.806943      -2.134694
 P       2.231173       0.281628      -0.164232
 O      -1.726376       1.593993       0.508181
 C      -0.928970       2.048932       1.394569
 O       0.128976       1.477597       1.808312
 C      -1.249825       3.409494       1.955327
 H      -0.878486       4.171472       1.258507
 H      -0.764368       3.555385       2.922681
 H      -2.331180       3.536247       2.051020
 C       1.804535       1.294135      -1.669409
 H       2.765793       1.586541      -2.111003
 C       1.030037       2.578869      -1.333316
 H       0.084781       2.311356      -0.853346
 H       1.592508       3.197458      -0.626189
 C       0.718109       3.388039      -2.599204
 H       0.149018       4.285726      -2.325925
 H       1.658031       3.731811      -3.054679
 C      -0.064024       2.546702      -3.613432
 H      -0.262157       3.128485      -4.522472
 H      -1.039263       2.277074      -3.183520
 C       0.699142       1.263922      -3.959627
 H       0.113524       0.642106      -4.648563
 H       1.633304       1.523096      -4.478703
 C       1.035905       0.452321      -2.702981
 H       1.600102      -0.444842      -2.977677
 H       0.096994       0.083399      -2.258918
 C       3.286434      -1.097199      -0.841812
 H       2.546146      -1.745943      -1.325329
 C       5.597302      -2.856692      -1.413960
 H       6.443964      -2.314132      -0.968478
 H       6.005455      -3.775617      -1.853569
 C       4.586125      -3.195699      -0.311988
 H       5.071546      -3.769940       0.487433
 H       3.792465      -3.833698      -0.726696
 C       3.952595      -1.925753       0.271341
 H       4.735210      -1.324206       0.749160
 H       3.220987      -2.185744       1.042512
 C       4.961242      -1.984840      -2.503117
 H       4.186294      -2.563989      -3.026403
 H       5.710348      -1.705884      -3.254964
 C       4.321689      -0.716127      -1.917795
 H       3.860380      -0.139205      -2.724526
 H       5.101837      -0.085511      -1.478090
 C       3.215608       1.414114       0.931663
 H       2.531666       2.265049       1.047200
 C       4.542591       1.945061       0.368401
 C       3.414144       0.822185       2.341941
 C       5.134328       3.001832       1.313640
 H       5.253154       1.115824       0.267521
 H       4.398645       2.370812      -0.631100
 C       4.003289       1.879158       3.285337
 H       2.457390       0.451288       2.732999
 H       4.094155      -0.035203       2.294409
 C       5.317136       2.447311       2.732454
 H       6.093640       3.358450       0.917752
 H       4.460289       3.870127       1.346409
 H       3.276498       2.695290       3.408561
 H       4.164899       1.442589       4.279093
 H       6.071796       1.647374       2.710356
 H       5.703279       3.229069       3.398670
 C      -4.746419      -3.265732       0.868171
 C      -3.404004      -3.631606       1.063591
 C      -2.426009      -2.669214       0.959015
 C      -2.717727      -1.271340       0.693627
 C      -4.109311      -0.969040       0.346527
 C      -5.083378      -1.962317       0.518643
 H      -5.530196      -4.012745       0.959598
 H      -3.143085      -4.653688       1.319451
 H      -1.407286      -2.928101       1.208876
 H      -6.117539      -1.727654       0.287886
 C      -4.547534       0.310216      -0.193924
 C      -3.854886       0.880791      -1.313448
 C      -5.728697       0.920814       0.276107
 C      -4.386983       2.065458      -1.887260
 C      -6.214048       2.091334      -0.288139
 H      -6.243510       0.473608       1.122221
 C      -5.534391       2.656484      -1.383679
 H      -3.861964       2.494549      -2.736466
 H      -7.104906       2.565927       0.111957
 H      -5.911602       3.568944      -1.839607
 O      -2.807865       0.304853      -1.846341
 C      -2.284951      -0.641249       2.254102
 O      -1.089284      -0.913403       2.559783
 O      -3.170874      -0.088418       2.872437

92
TS2
SCF Energy (RM06): -2450.547857 Hartree
Rh      -0.590197      -0.345477      -1.433504
 O       0.886085      -2.425811       0.463906
 C      -0.062389      -2.969584      -0.184068
Rh       1.378694      -0.448185       0.085233
 O      -0.846574      -2.379255      -1.003149
 C      -0.265474      -4.451137      -0.000490
 H       0.132777      -4.780815       0.961185
 H       0.278768      -4.974548      -0.797140
 H      -1.322651      -4.712864      -0.084376
 O       1.741012       1.533630      -0.405598
 C       1.050586       2.094527      -1.314731
 O       0.023094       1.601314      -1.889928
 C       1.457634       3.490322      -1.708773
 H       2.547215       3.579588      -1.714400
 H       1.064464       4.192911      -0.963658
 H       1.049374       3.755497      -2.686121
 C       4.416943      -1.776007      -3.380428
 C       3.072933      -2.139495      -3.457062
 C       2.195724      -1.741706      -2.443198
 C       2.627881      -0.966333      -1.358626
 C       3.987815      -0.569475      -1.286218
 C       4.859001      -1.008312      -2.304811
 H       5.120680      -2.093338      -4.144929
 H       2.705255      -2.738626      -4.286302
 H       1.154546      -2.051000      -2.507279
 H       5.912170      -0.751006      -2.238809
 C       4.539814       0.297742      -0.212102
 C       4.058076       0.235786       1.119711
 C       5.560434       1.218072      -0.497086
 C       4.616750       1.055338       2.110695
 C       6.113685       2.038547       0.486397
 H       5.912443       1.308104      -1.520364
 C       5.640365       1.949047       1.796184
 H       4.250850       0.983328       3.128743
 H       6.898019       2.744047       0.228150
 H       6.057421       2.579389       2.577186
 O       3.051321      -0.627203       1.397059
 P      -2.190704       0.213039       0.034582
 C      -2.201692       1.938816       0.722040
 H      -3.064042       1.930773       1.402667
 C      -0.936451       2.227928       1.551420
 H      -0.069040       2.257272       0.890234
 H      -0.733867       1.430195       2.268788
 C      -1.060859       3.575193       2.273702
 H      -0.145385       3.769454       2.847129
 H      -1.886848       3.525398       2.998113
 C      -1.320174       4.712927       1.279763
 H      -1.451939       5.663858       1.811379
 H      -0.438775       4.830227       0.632810
 C      -2.547493       4.418105       0.410061
 H      -2.687343       5.211923      -0.334614
 H      -3.446574       4.415301       1.043409
 C      -2.439059       3.061777      -0.304396
 H      -3.356690       2.882975      -0.870549
 H      -1.614512       3.080491      -1.023186
 C      -3.767926      -0.057986      -0.922210
 H      -3.854988      -1.150993      -0.949368
 C      -6.190540       0.602688      -2.482473
 H      -6.151675       1.701748      -2.499575
 H      -7.088454       0.307588      -3.039672
 C      -6.286799       0.124613      -1.028923
 H      -7.170287       0.555184      -0.541197
 H      -6.414225      -0.967478      -1.013673
 C      -5.028499       0.494565      -0.230598
 H      -4.961300       1.586084      -0.150774
 H      -5.102912       0.102597       0.788708
 C      -4.936519       0.043392      -3.165072
 H      -5.016687      -1.051657      -3.227542
 H      -4.860292       0.417133      -4.193782
 C      -3.663175       0.407940      -2.389845
 H      -2.790728      -0.061833      -2.867149
 H      -3.505067       1.491011      -2.436275
 C      -2.287646      -0.916531       1.535072
 H      -1.237352      -1.151060       1.746055
 C      -2.893944      -0.293244       2.811553
 C      -3.031297      -2.235677       1.233662
 C      -2.756446      -1.267832       3.992683
 H      -3.954180      -0.069450       2.640955
 H      -2.406324       0.646458       3.075324
 C      -2.861126      -3.221647       2.396701
 H      -2.681617      -2.683182       0.303398
 H      -4.099770      -2.019751       1.108675
 C      -3.399881      -2.627590       3.702338
 H      -3.202819      -0.816806       4.887903
 H      -1.688061      -1.410830       4.208647
 H      -1.794848      -3.462528       2.512545
 H      -3.376430      -4.161356       2.160934
 H      -4.488674      -2.500481       3.614194
 H      -3.226546      -3.316166       4.538956
 C       2.273272      -0.612280       3.001703
 O       3.011506      -1.112353       3.800891
 O       1.181551      -0.127632       2.805902

99
TS3'
SCF Energy (RM06): -2679.110559 Hartree
Rh      -0.849390      -1.517745      -0.528182
 O       1.820168      -0.671471      -2.225254
 C       0.780791      -0.858482      -2.941030
Rh       1.687306      -0.575434      -0.199492
 O      -0.381302      -1.099778      -2.514536
 C       0.979756      -0.744065      -4.434315
 H       1.132900       0.309953      -4.694925
 H       1.874104      -1.294803      -4.741835
 H       0.108236      -1.120299      -4.973520
 O       2.158672      -2.587948      -0.051709
 C       1.342264      -3.521358      -0.333554
 O       0.175367      -3.368113      -0.787961
 C       1.831293      -4.931357      -0.097645
 H       1.391342      -5.621405      -0.822988
 H       2.921983      -4.988855      -0.139303
 H       1.504942      -5.229748       0.905292
 C       6.414899       0.424935      -0.742042
 C       5.951854      -0.895341      -0.841604
 C       4.642034      -1.182636      -0.483106
 C       3.763410      -0.180336      -0.014863
 C       4.235180       1.154865       0.094580
 C       5.569006       1.428717      -0.287120
 H       7.432480       0.671196      -1.034453
 H       6.609358      -1.681641      -1.204243
 H       4.269146      -2.198406      -0.553760
 H       5.933170       2.450931      -0.251001
 C       3.399037       2.265993       0.583247
 C       2.005248       2.349189       0.273487
 C       4.000173       3.318089       1.304119
 C       1.337812       3.561614       0.599503
 C       3.307011       4.464746       1.673543
 H       5.045000       3.218343       1.585557
 C       1.966577       4.591334       1.284008
 H       0.300497       3.660006       0.302789
 H       3.800993       5.248811       2.239994
 H       1.406342       5.491161       1.528161
 O       1.310816       1.417308      -0.346062
 C       3.096365      -0.622916       1.953650
 O       1.896316      -0.383456       1.911566
 O       4.022843      -0.955309       2.615128
 P      -2.209954       0.307573      -0.238607
 C      -2.448785       1.409037      -1.732381
 H      -3.212338       2.145032      -1.449724
 C      -2.985418       0.600613      -2.932436
 H      -2.242350      -0.154104      -3.202323
 H      -3.902858       0.065555      -2.663855
 C      -3.251746       1.508408      -4.140677
 H      -3.613587       0.906261      -4.984626
 H      -4.051936       2.222625      -3.894670
 C      -1.989506       2.281770      -4.538502
 H      -2.197181       2.946360      -5.387336
 H      -1.221621       1.568576      -4.872809
 C      -1.448129       3.084608      -3.350759
 H      -0.522412       3.605007      -3.630871
 H      -2.178427       3.862972      -3.082576
 C      -1.188003       2.194332      -2.127414
 H      -0.854091       2.814545      -1.292821
 H      -0.369091       1.500865      -2.331990
 C      -1.661574       1.475878       1.107414
 H      -0.749311       1.883941       0.663177
 C      -1.539893       2.905514       3.706956
 H      -2.417378       2.504457       4.236429
 H      -1.060538       3.622144       4.386881
 C      -0.582764       1.753522       3.377635
 H      -0.287823       1.229234       4.296835
 H       0.336740       2.160207       2.935337
 C      -1.216223       0.758072       2.396700
 H      -2.074657       0.279048       2.879586
 H      -0.505867      -0.031694       2.151012
 C      -2.004553       3.617599       2.430727
 H      -1.144712       4.117383       1.966725
 H      -2.733108       4.402076       2.675034
 C      -2.624215       2.633770       1.425195
 H      -2.905085       3.169206       0.510819
 H      -3.549956       2.231682       1.854214
 C      -3.992321      -0.234294       0.113228
 H      -4.109881      -1.101582      -0.553743
 C      -5.115473       0.766277      -0.238130
 C      -4.202130      -0.738338       1.554691
 C      -6.496510       0.109899      -0.079878
 H      -5.052154       1.637108       0.424579
 H      -5.022353       1.139697      -1.259953
 C      -5.574398      -1.406587       1.713224
 H      -3.403064      -1.429440       1.820911
 H      -4.146831       0.114857       2.242406
 C      -6.709389      -0.451366       1.329954
 H      -7.279830       0.839860      -0.322990
 H      -6.587397      -0.706123      -0.812198
 H      -5.617118      -2.299804       1.071705
 H      -5.700312      -1.754542       2.747247
 H      -6.734209       0.381433       2.048410
 H      -7.681630      -0.956918       1.397160
 O       0.349414      -3.064049       2.270584
 C      -0.861031      -2.825715       2.224467
 O      -1.513327      -2.227989       1.275108
 C      -1.767451      -3.209153       3.396095
 H      -2.009100      -2.308540       3.975195
 H      -2.712465      -3.636455       3.044766
 H      -1.264422      -3.921298       4.055985

99
TS3
SCF Energy (RM06): -2679.126958 Hartree
Rh      -0.881246      -1.295975      -0.974587
 O       1.906130       0.266481      -1.875100
 C       0.983267       0.248032      -2.764456
Rh       1.748945      -0.738311      -0.133197
 O      -0.168111      -0.238229      -2.638283
 C       1.359848       0.885534      -4.081642
 H       1.820987       1.862721      -3.909287
 H       2.099634       0.254437      -4.588674
 H       0.484235       0.995892      -4.723553
 O       2.142546      -2.487358      -1.154531
 C       1.274456      -3.233593      -1.717892
 O       0.058034      -2.970900      -1.885968
 C       1.789771      -4.566368      -2.217288
 H       1.197349      -4.917186      -3.066452
 H       2.844986      -4.505347      -2.496102
 H       1.691429      -5.297163      -1.405277
 C       6.539435      -0.277061       0.501671
 C       5.964138      -1.526312       0.260037
 C       4.582403      -1.623805       0.080285
 C       3.752238      -0.494142       0.121790
 C       4.328735       0.774341       0.364483
 C       5.726574       0.850619       0.561183
 H       7.610148      -0.181620       0.662561
 H       6.582855      -2.420216       0.220481
 H       4.135180      -2.592999      -0.113395
 H       6.178234       1.808891       0.799645
 C       3.535473       2.020875       0.500211
 C       2.205765       1.996500       0.988367
 C       4.113276       3.279191       0.247893
 C       1.574292       3.196800       1.353193
 C       3.452486       4.471029       0.539145
 H       5.107053       3.322259      -0.187201
 C       2.185787       4.427305       1.128687
 H       0.588111       3.140090       1.800790
 H       3.930051       5.422725       0.323931
 H       1.668825       5.344594       1.397963
 O       1.511998       0.850391       1.147874
 C       2.054291      -0.450818       2.595857
 O       1.738925      -1.440125       1.980724
 O       2.478397       0.152237       3.511459
 P      -2.183131       0.396529      -0.159675
 C      -2.175289       1.995739      -1.134620
 H      -2.935502       2.641357      -0.676991
 C      -2.570586       1.775026      -2.608057
 H      -1.849983       1.094629      -3.068291
 H      -3.552960       1.294336      -2.677026
 C      -2.588228       3.100977      -3.382149
 H      -2.850384       2.913815      -4.431905
 H      -3.372238       3.754971      -2.971567
 C      -1.235620       3.817700      -3.290577
 H      -1.271190       4.773488      -3.829573
 H      -0.468559       3.203441      -3.782989
 C      -0.838251       4.044396      -1.828377
 H       0.151486       4.515756      -1.764050
 H      -1.551824       4.743987      -1.367880
 C      -0.833589       2.736123      -1.026746
 H      -0.618227       2.963347       0.017616
 H      -0.020615       2.091287      -1.373174
 C      -1.788198       0.976896       1.574124
 H      -0.802900       1.433350       1.429966
 C      -1.973761       1.433407       4.501232
 H      -2.939732       0.966456       4.745213
 H      -1.565547       1.827927       5.440929
 C      -1.033909       0.376122       3.910659
 H      -0.889253      -0.449609       4.620493
 H      -0.049283       0.832863       3.749785
 C      -1.559952      -0.170370       2.575953
 H      -2.495445      -0.710667       2.755314
 H      -0.858029      -0.890204       2.152139
 C      -2.204614       2.571202       3.500374
 H      -1.254805       3.098259       3.327137
 H      -2.906075       3.308878       3.911971
 C      -2.735872       2.036917       2.161954
 H      -2.875711       2.868404       1.462270
 H      -3.724075       1.590976       2.328490
 C      -4.010939      -0.087325      -0.237002
 H      -4.066535      -0.613226      -1.202136
 C      -5.053462       1.049826      -0.281602
 C      -4.409752      -1.099288       0.854694
 C      -6.457797       0.484116      -0.548238
 H      -5.056954       1.585684       0.674366
 H      -4.817470       1.784519      -1.054892
 C      -5.806466      -1.676256       0.587328
 H      -3.663474      -1.893382       0.915135
 H      -4.423424      -0.585857       1.824952
 C      -6.860295      -0.567428       0.491770
 H      -7.188367       1.303618      -0.564863
 H      -6.472532       0.027877      -1.549292
 H      -5.787892      -2.243736      -0.355418
 H      -6.073431      -2.388664       1.379435
 H      -6.958091      -0.081640       1.474043
 H      -7.844435      -0.988388       0.247546
 O       0.161125      -3.798058       0.971286
 C      -1.029524      -3.487458       1.079852
 O      -1.666252      -2.552028       0.444775
 C      -1.927247      -4.211873       2.086032
 H      -2.107053      -3.555098       2.947104
 H      -2.902373      -4.449787       1.647607
 H      -1.451324      -5.129870       2.441849

100
TS4'+K
SCF Energy (RM06): -3278.986126 Hartree
Rh      -0.797226      -1.481175      -0.491603
 O       1.419819       0.142316      -2.024427
 C       0.526252      -0.309270      -2.809765
Rh       1.533717      -0.510316      -0.058254
 O      -0.493626      -0.997265      -2.485543
 C       0.716230      -0.008403      -4.277224
 H       1.124048       0.996914      -4.410717
 H       1.440745      -0.720895      -4.691695
 H      -0.223405      -0.108717      -4.824207
 O       2.294455      -2.355030      -0.773253
 C       1.507939      -3.314053      -1.092345
 O       0.257594      -3.287694      -0.958189
 C       2.140902      -4.569784      -1.649380
 H       1.814926      -5.443677      -1.074863
 H       1.796795      -4.712983      -2.680093
 H       3.231961      -4.507678      -1.649970
 C       5.260950       1.538185      -2.077880
 C       5.350890       0.170245      -1.786738
 C       4.488074      -0.372562      -0.842833
 C       3.522443       0.393796      -0.151254
 C       3.483599       1.794135      -0.412513
 C       4.345238       2.331245      -1.396399
 H       5.906519       1.984117      -2.830477
 H       6.078854      -0.456477      -2.296627
 H       4.555165      -1.435717      -0.636895
 H       4.279660       3.385987      -1.646127
 C       2.612041       2.710781       0.345490
 C       1.371669       2.306181       0.927353
 C       3.057366       4.029192       0.583514
 C       0.672559       3.249464       1.727895
 C       2.346815       4.945459       1.349060
 H       4.022727       4.325861       0.184719
 C       1.136813       4.539075       1.928905
 H      -0.260601       2.923951       2.172895
 H       2.737580       5.945632       1.512824
 H       0.560422       5.227545       2.543086
 O       0.770987       1.148744       0.755971
 C       3.942148       0.096507       1.934558
 O       3.579941       1.068938       2.520069
 O       4.527838      -0.961087       1.999754
 O       1.407602      -1.363768       1.853321
 C       0.269200      -1.801074       2.254030
 O      -0.757903      -1.979421       1.538835
 C       0.148170      -2.119715       3.724633
 H      -0.294012      -1.250276       4.227378
 H      -0.513949      -2.974569       3.882753
 H       1.126348      -2.307200       4.175049
 P      -2.351832       0.184274      -0.184943
 C      -2.416735       1.660089      -1.341809
 H      -3.235522       2.280880      -0.956103
 C      -2.772755       1.303323      -2.798832
 H      -2.034114       0.602546      -3.197176
 H      -3.745394       0.803798      -2.846842
 C      -2.824407       2.559516      -3.681212
 H      -3.045588       2.268174      -4.716302
 H      -3.655551       3.199027      -3.348683
 C      -1.520455       3.361455      -3.616177
 H      -1.595728       4.263139      -4.237561
 H      -0.700800       2.756412      -4.030434
 C      -1.191138       3.730427      -2.167017
 H      -0.236171       4.269674      -2.112073
 H      -1.963280       4.414385      -1.783899
 C      -1.122946       2.486839      -1.273489
 H      -0.924464       2.787595      -0.244603
 H      -0.275631       1.863151      -1.568690
 C      -2.439179       0.925084       1.537228
 H      -1.376575       1.068813       1.765271
 C      -3.600138       1.848761       4.126373
 H      -4.678260       1.698234       3.968319
 H      -3.481137       2.255761       5.138693
 C      -2.883383       0.501271       3.996626
 H      -3.287502      -0.220898       4.718055
 H      -1.817655       0.629346       4.237290
 C      -3.019005      -0.058144       2.574278
 H      -4.083503      -0.221326       2.369188
 H      -2.519183      -1.024395       2.498829
 C      -3.068101       2.842240       3.089468
 H      -2.021242       3.075264       3.328258
 H      -3.620540       3.789208       3.144140
 C      -3.147897       2.290904       1.655966
 H      -2.703433       3.022712       0.976071
 H      -4.201557       2.187204       1.369415
 C      -3.965333      -0.682105      -0.585364
 H      -3.875799      -0.838695      -1.668600
 C      -5.240612       0.144764      -0.344699
 C      -4.080569      -2.091724       0.027399
 C      -6.477827      -0.593745      -0.875995
 H      -5.364129       0.325511       0.729488
 H      -5.158727       1.126313      -0.824344
 C      -5.325483      -2.815471      -0.505171
 H      -3.177501      -2.669708      -0.212720
 H      -4.136421      -2.031925       1.119033
 C      -6.599251      -1.995020      -0.265814
 H      -7.380289      -0.005555      -0.665265
 H      -6.403540      -0.679614      -1.970050
 H      -5.206330      -2.989449      -1.584889
 H      -5.411886      -3.802106      -0.032145
 H      -6.771060      -1.902565       0.816733
 H      -7.470860      -2.516582      -0.681325
 K       3.422781      -3.226118       1.561372

94
TS4'--IMes
SCF Energy (RM06): -2556.054326 Hartree
Rh      -0.670131       0.999453      -1.307759
 O       2.294158      -0.036906      -0.897347
 C       2.244749       1.168957      -1.301510
Rh       0.545865      -1.140403      -0.672725
 O       1.202354       1.873448      -1.471434
 C       3.572794       1.805318      -1.644053
 H       4.298088       1.618676      -0.847148
 H       3.959142       1.343231      -2.561055
 H       3.463606       2.878929      -1.800934
 O       0.539139      -1.534852      -2.727008
 C       0.150701      -0.691724      -3.593885
 O      -0.344072       0.444812      -3.340306
 C       0.337815      -1.080720      -5.044047
 H      -0.357639      -0.536123      -5.687378
 H       1.361126      -0.828228      -5.349556
 H       0.204559      -2.157954      -5.175031
 C       4.750289      -3.244155      -0.469181
 C       3.974808      -3.444174      -1.619306
 C       2.599936      -3.254362      -1.547096
 C       1.941973      -2.862565      -0.360296
 C       2.735765      -2.693168       0.806898
 C       4.133853      -2.876425       0.722689
 H       5.829324      -3.375980      -0.501942
 H       4.444456      -3.747181      -2.552850
 H       1.984791      -3.420422      -2.423644
 H       4.746064      -2.704654       1.604042
 C       2.164098      -2.339923       2.121444
 C       1.095946      -1.404805       2.276300
 C       2.714978      -2.925807       3.278000
 C       0.684653      -1.083896       3.599145
 C       2.277826      -2.622310       4.563858
 H       3.499482      -3.667428       3.150587
 C       1.256826      -1.675110       4.716491
 H      -0.091739      -0.333435       3.706992
 H       2.721861      -3.110975       5.426692
 H       0.906400      -1.398773       5.708888
 O       0.501847      -0.740665       1.307291
 C       0.395286      -4.096773      -0.123517
 O       0.139483      -4.174184       1.056168
 O       0.134879      -4.586788      -1.199641
 O      -1.335530      -2.017729      -0.600262
 C      -2.310636      -1.418062      -1.150140
 O      -2.363072      -0.188647      -1.472171
 C      -3.509432      -2.268000      -1.501872
 H      -3.663563      -3.046037      -0.750925
 H      -4.408274      -1.657993      -1.600858
 H      -3.308583      -2.760682      -2.462382
 C      -5.505486       0.750468       0.094185
 C      -4.260841       1.351687       0.301726
 C      -3.313928       0.661627       1.072853
 C      -3.591222      -0.589082       1.641007
 C      -4.852885      -1.148648       1.411533
 C      -5.820840      -0.498547       0.640418
 H      -6.247575       1.274724      -0.503818
 H      -5.077514      -2.122265       1.841243
 C      -1.925770       1.914918       2.638352
 C      -0.785533       2.636371       2.596729
 H      -2.658655       1.775501       3.416922
 H      -0.305368       3.262544       3.331713
 C       0.618945       4.407101       0.108027
 C       1.696641       5.244179      -0.200492
 C       2.984560       4.996887       0.284175
 C       3.183621       3.875647       1.097584
 C       2.138651       3.008143       1.426367
 C       0.862812       3.290387       0.918045
 H       1.520872       6.113381      -0.830283
 H       4.179734       3.662063       1.479017
 C       2.379799       1.788604       2.274100
 H       2.012425       1.927225       3.299248
 H       1.856781       0.927678       1.854374
 H       3.450184       1.566364       2.333639
 C      -0.754162       4.692598      -0.438766
 H      -1.035169       3.948405      -1.194754
 H      -1.518769       4.654188       0.344822
 H      -0.787890       5.681806      -0.905527
 C       4.140594       5.894572      -0.081046
 H       4.802540       5.407006      -0.809259
 H       3.793294       6.832758      -0.525693
 H       4.752681       6.136361       0.795789
 C      -3.947140       2.693298      -0.303501
 H      -3.539255       3.387617       0.439431
 H      -3.195194       2.595248      -1.096010
 H      -4.845542       3.142266      -0.738050
 C      -2.562480      -1.315249       2.464344
 H      -1.576625      -1.238895       2.001091
 H      -2.492508      -0.895985       3.476301
 H      -2.829421      -2.372444       2.564164
 C      -7.154236      -1.148756       0.368863
 H      -7.489966      -1.746759       1.223187
 H      -7.925281      -0.404101       0.144353
 H      -7.091255      -1.825193      -0.494649
 C      -1.020470       1.625840       0.553315
 N      -2.071298       1.316464       1.387496
 N      -0.248748       2.469870       1.321396

105
TS4'-dppb
SCF Energy (RM06): -3398.308195 Hartree
 O      -1.266168      -0.623597       2.094796
 C      -0.123473      -0.333242       2.552235
Rh      -1.475937      -1.154667       0.093815
 O       0.951081      -0.189685       1.879368
 C       0.003779      -0.169729       4.049289
 H      -0.972922       0.005059       4.504657
 H       0.427487      -1.089464       4.471964
 H       0.680221       0.654880       4.286546
 O      -0.599046      -2.984876       0.572979
 C       0.630155      -3.195632       0.362356
 O       1.459525      -2.334115      -0.050861
 C       1.165130      -4.579213       0.660517
 H       2.017770      -4.806899       0.015218
 H       1.510961      -4.608708       1.701601
 H       0.385107      -5.334841       0.537319
 C      -4.982782      -2.187094       3.179870
 C      -4.084384      -3.205850       2.839906
 C      -3.328388      -3.085327       1.675004
 C      -3.427949      -1.979044       0.807565
 C      -4.384151      -0.982842       1.134665
 C      -5.126852      -1.091827       2.331472
 H      -5.568825      -2.247404       4.094296
 H      -3.977068      -4.079056       3.481442
 H      -2.627144      -3.869203       1.408183
 H      -5.818082      -0.297740       2.604394
 C      -4.662647       0.160136       0.239713
 C      -3.642572       0.833343      -0.501401
 C      -5.993073       0.599306       0.099675
 C      -4.038282       1.912615      -1.335729
 C      -6.361198       1.662443      -0.721431
 H      -6.767781       0.058081       0.637339
 C      -5.359980       2.324111      -1.442776
 H      -3.260434       2.416267      -1.893104
 H      -7.403512       1.957907      -0.807053
 H      -5.609734       3.157776      -2.096518
 O      -2.347328       0.597427      -0.419927
 C      -3.711484      -2.839910      -1.148267
 O      -4.406740      -2.063924      -1.742266
 O      -3.212357      -3.930189      -1.105082
 O      -1.379054      -1.619225      -1.933217
 C      -0.386958      -1.279323      -2.638610
 O       0.659474      -0.660194      -2.247595
 C      -0.459848      -1.589764      -4.117145
 H      -1.097280      -2.458400      -4.299033
 H      -0.899942      -0.727698      -4.634748
 H       0.538057      -1.760703      -4.529083
Rh       0.943658      -0.282065      -0.209822
 P       3.453137       0.027945      -0.537794
 C       4.458179       0.817125       0.789106
 C       3.848034       1.066796       2.027889
 C       4.564053       1.682457       3.058516
 C       5.896651       2.049418       2.864710
 C       6.516869       1.790966       1.638031
 C       5.803552       1.177849       0.607846
 C       4.292208      -1.588451      -0.766968
 C       5.132028      -2.152727       0.202794
 C       5.657777      -3.435894       0.027383
 C       5.352075      -4.172153      -1.118550
 C       4.509290      -3.618921      -2.088940
 C       3.977292      -2.343499      -1.909851
 H       2.812012       0.781933       2.177549
 H       4.075272       1.879267       4.009217
 H       6.452568       2.531899       3.663975
 H       7.556836       2.066481       1.484733
 H       6.301913       0.971176      -0.334853
 H       5.382061      -1.592452       1.098043
 H       6.311957      -3.855875       0.787064
 H       5.763904      -5.168178      -1.255733
 H       4.258460      -4.186992      -2.981041
 H       3.293656      -1.938851      -2.651092
 P       0.537001       1.976701      -0.265659
 C      -0.012688       2.633277       1.363100
 C       0.914475       3.161218       2.275049
 C       0.497852       3.606282       3.531419
 C      -0.849701       3.534189       3.891349
 C      -1.776655       3.006286       2.989313
 C      -1.362110       2.551748       1.736976
 C      -0.563601       2.786851      -1.494000
 C      -1.086592       4.063846      -1.247519
 C      -1.789003       4.745297      -2.244189
 C      -1.963819       4.165065      -3.502681
 C      -1.436193       2.896071      -3.756807
 C      -0.743890       2.210696      -2.758171
 H       1.966485       3.220495       2.022152
 H       1.229156       4.010144       4.226530
 H      -1.173644       3.882979       4.868169
 H      -2.826699       2.938768       3.262212
 H      -2.068057       2.105628       1.048796
 H      -0.950506       4.530637      -0.277266
 H      -2.197195       5.730567      -2.035777
 H      -2.508456       4.696415      -4.278199
 H      -1.570941       2.433904      -4.731127
 H      -0.340743       1.227273      -2.954695
 C       2.053530       3.026576      -0.568070
 H       2.850515       2.665674       0.085256
 H       1.802184       4.038862      -0.231155
 C       3.958389       0.936506      -2.099531
 H       4.263176       0.166009      -2.814351
 H       4.844966       1.546859      -1.895245
 C       2.851576       1.788347      -2.732602
 H       3.166345       2.033883      -3.755992
 H       1.946917       1.181366      -2.824169
 C       2.540348       3.108441      -2.021734
 H       1.792113       3.648723      -2.612548
 H       3.444493       3.732924      -2.021964

74
TS4'-IiPr
SCF Energy (RM06): -2094.172587 Hartree
Rh       1.725783      -1.030960       0.168847
 O      -0.896690      -0.764461       1.910267
 C       0.078707      -1.233035       2.579649
Rh      -0.765325      -0.672740      -0.178989
 O       1.268905      -1.407942       2.163898
 C      -0.217781      -1.632134       4.006922
 H      -0.941585      -0.945722       4.454053
 H      -0.664852      -2.634445       4.003533
 H       0.694123      -1.660497       4.606957
 O      -0.977441      -2.747273      -0.117463
 C       0.049543      -3.487674      -0.197637
 O       1.245183      -3.072156      -0.225765
 C      -0.180728      -4.982375      -0.223804
 H      -1.177327      -5.218748      -0.604236
 H       0.580290      -5.477943      -0.832848
 H      -0.099727      -5.371615       0.799085
 C      -4.924095      -0.021658       1.941529
 C      -4.583239      -1.323008       1.549667
 C      -3.631205      -1.502687       0.551951
 C      -2.987863      -0.423309      -0.091761
 C      -3.358459       0.894022       0.302353
 C      -4.316858       1.068361       1.322440
 H      -5.660588       0.142110       2.724745
 H      -5.062025      -2.179970       2.018954
 H      -3.367013      -2.502861       0.225940
 H      -4.574681       2.075021       1.642183
 C      -2.794160       2.091356      -0.346753
 C      -1.407036       2.191074      -0.671384
 C      -3.638338       3.172335      -0.655342
 C      -0.963619       3.362274      -1.340824
 C      -3.181744       4.324148      -1.292136
 H      -4.695391       3.081930      -0.416366
 C      -1.826441       4.409443      -1.638777
 H       0.093168       3.421977      -1.590026
 H      -3.869493       5.130793      -1.530455
 H      -1.444808       5.293794      -2.144817
 O      -0.488277       1.322746      -0.311813
 C      -3.122733      -0.755534      -2.041352
 O      -3.192191       0.311332      -2.608217
 O      -3.229958      -1.948064      -2.226582
 O      -0.358301      -0.707232      -2.206107
 C       0.846536      -0.666316      -2.603607
 O       1.893026      -0.752196      -1.885840
 C       1.056999      -0.465039      -4.087314
 H       1.048008       0.611598      -4.299765
 H       2.021009      -0.870423      -4.403804
 H       0.247510      -0.927894      -4.657686
 C       5.892808       0.090061      -0.251997
 C       4.540620       0.345211      -0.919400
 C       4.671765       0.989048      -2.298087
 C       1.436573       1.573903       3.654249
 C       0.309122       3.267504       2.151722
 C       0.997743       1.905021       2.225797
 H       2.121560       2.339220       4.039285
 H       1.939086       0.604069       3.694492
 H       0.109725       3.553965       1.117125
 H       0.901195       4.054970       2.632472
 H       5.757560      -0.363014       0.736702
 H       6.465965       1.016587      -0.133713
 H       3.683534       1.146446      -2.739423
 H       5.193467       1.951592      -2.240647
 H       0.308249       1.157941       1.850815
 H       4.012149      -0.601848      -1.019776
 C       3.102870       2.857337       1.243185
 C       4.064726       2.439855       0.384761
 H       3.005727       3.776664       1.797489
 H       4.967598       2.921563       0.044667
 C       2.501246       0.787621       0.520791
 N       2.157874       1.843321       1.318849
 N       3.690791       1.174561      -0.043243
 H       6.483316      -0.596312      -0.868571
 H       5.246697       0.331994      -2.960040
 H      -0.650013       3.207820       2.678244
 H       0.562534       1.539671       4.314544

111
TS4'-SPhos
SCF Energy (RM06): -3135.432566 Hartree
Rh       0.832460      -0.921684      -0.074141
 O      -1.791238      -1.018595       1.726055
 C      -0.741914      -1.331214       2.370058
Rh      -1.719187      -0.856218      -0.351928
 O       0.446056      -1.371970       1.918587
 C      -0.925078      -1.713207       3.821592
 H      -1.808232      -1.225638       4.240944
 H      -1.073700      -2.799014       3.883367
 H      -0.038533      -1.456998       4.406461
 O      -1.641678      -2.937399      -0.412783
 C      -0.529856      -3.539210      -0.506257
 O       0.601525      -2.979383      -0.494668
 C      -0.565369      -5.048624      -0.600936
 H       0.280744      -5.416336      -1.187444
 H      -0.484172      -5.468570       0.409713
 H      -1.505129      -5.391980      -1.040558
 C      -5.800960      -1.420359       1.941330
 C      -5.307112      -2.524785       1.235158
 C      -4.396096      -2.315536       0.204534
 C      -3.946860      -1.032228      -0.171310
 C      -4.496648       0.083248       0.515894
 C      -5.398704      -0.137817       1.580509
 H      -6.498405      -1.557683       2.764540
 H      -5.631156      -3.531411       1.492186
 H      -4.007393      -3.161366      -0.350250
 H      -5.776289       0.711855       2.143556
 C      -4.187650       1.476370       0.137702
 C      -2.901804       1.893773      -0.328935
 C      -5.217365       2.435394       0.211995
 C      -2.751114       3.258308      -0.697687
 C      -5.044720       3.769581      -0.145605
 H      -6.202071       2.102745       0.529809
 C      -3.786144       4.177297      -0.605443
 H      -1.774784       3.565002      -1.049468
 H      -5.873873       4.468986      -0.084005
 H      -3.613240       5.211012      -0.898305
 O      -1.816970       1.155438      -0.385888
 C      -4.093352      -0.962424      -2.208644
 O      -4.306059       0.182510      -2.523982
 O      -4.056137      -2.099079      -2.615009
 O      -1.338995      -0.735614      -2.391293
 C      -0.147078      -0.646002      -2.816164
 O       0.919635      -0.655349      -2.123475
 C       0.030916      -0.554780      -4.316157
 H      -0.817628      -0.040083      -4.773962
 H       0.962091      -0.041046      -4.564604
 H       0.077193      -1.569780      -4.730980
 P       1.418517       1.258100       0.342325
 C       0.913112       2.109480       1.934520
 H       1.329083       3.123142       1.864762
 C       1.567019       1.415558       3.147433
 H       1.239265       0.373909       3.183586
 H       2.653785       1.391545       3.027143
 O       3.550310      -1.327640       2.388428
 C       1.205459       2.123149       4.459923
 H       1.654338       1.581726       5.303413
 H       1.644316       3.132244       4.462640
 C      -0.311884       2.236874       4.641281
 H      -0.548444       2.766402       5.573474
 H      -0.742369       1.228578       4.729227
 C      -0.943210       2.949728       3.441639
 H      -2.034261       3.002359       3.555674
 H      -0.578943       3.987813       3.407545
 C      -0.604281       2.246646       2.120474
 H      -1.035722       2.802680       1.287826
 H      -1.072095       1.260341       2.092583
 C       1.044644       2.413738      -1.091187
 H       0.065748       2.050547      -1.421395
 C       1.498385       4.465367      -3.196860
 H       2.486617       4.871886      -2.935377
 H       1.159712       5.004495      -4.091144
 C       1.638348       2.966725      -3.487188
 H       2.367924       2.799092      -4.290820
 H       0.675998       2.570121      -3.843271
 C       2.067553       2.206508      -2.226711
 H       3.043927       2.589566      -1.903235
 H       2.193725       1.144065      -2.436323
 C       0.526552       4.707072      -2.036128
 H      -0.480541       4.407864      -2.356449
 H       0.475206       5.776871      -1.794918
 C       0.918050       3.915103      -0.775526
 H       0.179011       4.090877       0.011995
 H       1.875189       4.302843      -0.407895
 C       3.262551       1.421002       0.495438
 C       3.814602       2.683500       0.786408
 H       3.162204       3.528006       0.970748
 C       5.190219       2.885154       0.850909
 H       5.582310       3.873499       1.074649
 C       6.055030       1.812137       0.625703
 C       5.523598       0.554819       0.358591
 C       4.134949       0.338160       0.295943
 C       3.710211      -1.076413       0.065742
 C       3.793539      -1.643571      -1.224496
 C       3.690466      -3.026446      -1.408542
 C       3.518723      -3.844426      -0.293136
 H       3.435305      -4.918794      -0.434352
 C       3.444680      -3.323336       0.996291
 H       3.307168      -3.983707       1.843587
 C       3.545999      -1.938148       1.173344
 C       3.161745      -2.095017       3.523930
 H       2.177097      -2.543817       3.368631
 H       3.116004      -1.390839       4.356979
 H       3.901088      -2.873105       3.752741
 H       3.739582      -3.461822      -2.398998
 H       6.187924      -0.290678       0.201745
 H       7.131782       1.951546       0.668234
 O       4.012689      -0.759016      -2.234082
 C       3.849339      -1.220727      -3.571138
 H       2.866058      -1.679959      -3.708000
 H       3.931060      -0.335164      -4.204537
 H       4.636425      -1.933483      -3.848129

99
TS4'
SCF Energy (RM06): -2679.125820 Hartree
Rh       0.806893      -1.594718      -0.037392
 O      -1.625054      -0.730677       1.781773
 C      -0.727612      -1.344523       2.438644
Rh      -1.570253      -0.734691      -0.304193
 O       0.366135      -1.810892       1.981664
 C      -1.000008      -1.559822       3.909524
 H      -1.589312      -0.733662       4.314799
 H      -1.585246      -2.481032       4.026299
 H      -0.069337      -1.670075       4.470642
 O      -2.150562      -2.741390      -0.218250
 C      -1.301003      -3.680158      -0.291762
 O      -0.044756      -3.524315      -0.332770
 C      -1.838531      -5.093952      -0.291025
 H      -1.179557      -5.757856      -0.856754
 H      -1.878931      -5.456867       0.743829
 H      -2.849366      -5.127176      -0.704884
 C      -5.517953       0.247517       2.022580
 C      -5.447535      -0.994914       1.378178
 C      -4.552186      -1.158640       0.327536
 C      -3.709233      -0.121860      -0.128366
 C      -3.819822       1.147242       0.505960
 C      -4.714759       1.297445       1.588334
 H      -6.197840       0.397235       2.858113
 H      -6.084828      -1.816981       1.697263
 H      -4.490911      -2.110783      -0.186321
 H      -4.765612       2.250097       2.108763
 C      -3.058159       2.328928       0.056692
 C      -1.724006       2.250640      -0.452395
 C      -3.683643       3.591278       0.100985
 C      -1.116649       3.456582      -0.898039
 C      -3.066452       4.762088      -0.328748
 H      -4.710932       3.640822       0.452093
 C      -1.762013       4.682324      -0.834244
 H      -0.107545       3.385986      -1.287875
 H      -3.594984       5.710409      -0.288545
 H      -1.250428       5.576766      -1.183979
 O      -0.971023       1.175534      -0.488693
 C      -3.883680      -0.091263      -2.122710
 O      -3.684087       1.037119      -2.507505
 O      -4.263534      -1.182141      -2.484519
 O      -1.244522      -0.875785      -2.347284
 C      -0.086106      -1.144889      -2.788206
 O       0.939599      -1.465008      -2.104516
 C       0.107349      -1.041563      -4.283944
 H       0.393288      -0.010643      -4.528218
 H       0.906275      -1.706680      -4.620937
 H      -0.822263      -1.270282      -4.811105
 P       2.160898       0.235675       0.309402
 C       2.018147       1.276301       1.865079
 H       2.780418       2.058217       1.755660
 C       2.350273       0.502962       3.157171
 H       1.683129      -0.358196       3.250513
 H       3.371861       0.112262       3.117411
 C       2.218710       1.399144       4.397850
 H       2.421922       0.805071       5.298510
 H       2.987760       2.184831       4.357343
 C       0.838545       2.057214       4.487377
 H       0.781274       2.705982       5.371093
 H       0.071991       1.278473       4.612663
 C       0.543968       2.852102       3.212336
 H      -0.457886       3.299534       3.258687
 H       1.259316       3.684596       3.132100
 C       0.646676       1.965603       1.965714
 H       0.458915       2.563487       1.072665
 H      -0.141956       1.209885       1.985172
 C       2.242267       1.480007      -1.092791
 H       1.180411       1.588913      -1.342066
 C       3.407740       3.261522      -3.183332
 H       4.488282       3.164032      -3.000823
 H       3.289071       3.951839      -4.028517
 C       2.833436       1.883065      -3.524229
 H       3.342266       1.460209      -4.400454
 H       1.770987       1.984720      -3.790768
 C       2.968187       0.924042      -2.334370
 H       4.034572       0.800742      -2.111316
 H       2.571124      -0.058071      -2.592821
 C       2.729918       3.832696      -1.934247
 H       1.676063       4.036601      -2.167843
 H       3.181371       4.794273      -1.657044
 C       2.803523       2.871927      -0.735378
 H       2.251768       3.312808       0.099326
 H       3.848371       2.779055      -0.414216
 C       3.845701      -0.559623       0.539034
 H       3.730498      -1.056755       1.511354
 C       5.038097       0.405721       0.657839
 C       4.136785      -1.691276      -0.467680
 C       6.321314      -0.353133       1.027370
 H       5.190059       0.922935      -0.296818
 H       4.834447       1.177874       1.407875
 C       5.423988      -2.437106      -0.089445
 H       3.290725      -2.391766      -0.490254
 H       4.237012      -1.287341      -1.480083
 C       6.615246      -1.478338       0.028097
 H       7.166038       0.346153       1.075518
 H       6.207060      -0.783183       2.033322
 H       5.274512      -2.946548       0.874150
 H       5.632974      -3.217425      -0.832611
 H       6.822411      -1.038629      -0.958783
 H       7.517793      -2.026877       0.326640

100
TS5
SCF Energy (RM06): -2679.601975 Hartree
Rh       0.991723      -1.598973       0.248064
 O      -1.958005      -1.122541       1.265923
 C      -1.128917      -1.220905       2.226970
Rh      -1.341931      -1.415065      -0.679385
 O       0.126008      -1.408397       2.126124
 C      -1.706306      -1.123854       3.616805
 H      -2.557925      -0.439274       3.624223
 H      -2.065418      -2.115710       3.919320
 H      -0.948403      -0.797280       4.331673
 O      -1.481391      -3.407908      -0.379839
 C      -0.532729      -4.134830       0.071372
 O       0.595245      -3.692786       0.410085
 C      -0.801532      -5.615050       0.158953
 H      -1.872925      -5.817650       0.220683
 H      -0.407341      -6.096732      -0.744373
 H      -0.286420      -6.041306       1.023671
 C      -5.168694       1.162180       2.443388
 C      -5.521340      -0.092259       1.936955
 C      -5.018373      -0.501697       0.702848
 C      -4.180481       0.334966      -0.032782
 C      -3.835615       1.608357       0.456443
 C      -4.330730       2.001116       1.711152
 H      -5.541078       1.485355       3.411593
 H      -6.170920      -0.750993       2.506442
 H      -5.255454      -1.484578       0.308471
 H      -4.045500       2.963857       2.123304
 C      -2.945750       2.470679      -0.336131
 C      -2.076577       1.870552      -1.272019
 C      -2.924555       3.867096      -0.209947
 C      -1.244690       2.653843      -2.074706
 C      -2.066086       4.649118      -0.980762
 H      -3.602067       4.348089       0.488758
 C      -1.230862       4.040004      -1.921463
 H      -0.619298       2.163910      -2.812456
 H      -2.066169       5.728920      -0.865315
 H      -0.581371       4.644965      -2.546517
 O      -2.094921       0.523253      -1.446751
 C      -3.658074      -0.172190      -1.359649
 O      -3.360458      -1.422699      -1.490684
 O      -4.343044       0.405542      -2.396316
 P       1.984740       0.475864       0.268729
 C       1.447907       1.721211       1.548502
 H       2.061967       2.612883       1.366892
 C       1.697024       1.265971       3.000178
 H       1.172457       0.323490       3.179731
 H       2.760662       1.080184       3.165551
 C       1.216104       2.325260       4.002775
 H       1.379958       1.958221       5.024189
 H       1.826994       3.233095       3.890080
 C      -0.257674       2.683314       3.790093
 H      -0.569944       3.458125       4.502024
 H      -0.879551       1.798384       3.988651
 C      -0.496314       3.150115       2.352096
 H      -1.558034       3.363986       2.188054
 H       0.047661       4.089918       2.177016
 C      -0.028179       2.100510       1.337123
 H      -0.179230       2.477317       0.325638
 H      -0.652855       1.205929       1.428792
 C       2.060403       1.393280      -1.374582
 H       1.078638       1.198084      -1.820465
 C       3.282739       2.933496      -3.620671
 H       4.296715       3.129249      -3.242273
 H       3.219512       3.391437      -4.616000
 C       3.064834       1.420143      -3.706386
 H       3.820174       0.956365      -4.353596
 H       2.084694       1.213956      -4.160772
 C       3.127898       0.787104      -2.311475
 H       4.124626       0.982046      -1.897663
 H       3.007709      -0.295728      -2.376534
 C       2.251310       3.566837      -2.682805
 H       1.258549       3.452907      -3.133890
 H       2.430590       4.644873      -2.581362
 C       2.247056       2.922040      -1.286318
 H       1.453531       3.377286      -0.688239
 H       3.195251       3.149473      -0.785288
 C       3.771194       0.035485       0.645035
 H       4.124009      -0.387244      -0.302735
 C       3.917586      -1.094734       1.686779
 C       4.670731       1.241375       0.977224
 C       5.389280      -1.496765       1.859803
 H       3.509229      -0.787871       2.654917
 H       3.344372      -1.973814       1.362976
 C       6.132641       0.808754       1.158820
 H       4.606126       1.989374       0.181802
 H       4.323928       1.725866       1.897529
 C       6.266207      -0.291769       2.216568
 H       5.468637      -2.273023       2.631303
 H       5.752277      -1.940863       0.921321
 H       6.519711       0.436356       0.199097
 H       6.741901       1.680131       1.430467
 H       5.956733       0.105435       3.194557
 H       7.314487      -0.600594       2.315826
 O      -0.517818      -1.744681      -2.551610
 C       0.735820      -1.942034      -2.658766
 O       1.585442      -1.957184      -1.709151
 C       1.274197      -2.138062      -4.054370
 H       1.464714      -1.152067      -4.496111
 H       2.214765      -2.692891      -4.032389
 H       0.543756      -2.655878      -4.680949
 H      -4.061343      -0.084934      -3.193667

100
TS6'
SCF Energy (RM06): -2679.606848 Hartree
Rh       1.758759       1.202225       0.036792
Rh      -0.471376       2.053431      -0.594363
 P       1.616533      -1.115162       0.259478
 O       0.361747       3.932346      -0.785254
 C       1.570089       4.137219      -0.440259
 O       2.143819       1.105008      -1.999982
 C       1.210795       1.315476      -2.839592
 O       2.360980       3.235866      -0.032450
 C       2.072162       5.558307      -0.489758
 H       1.528576       6.136769      -1.240524
 H       3.144336       5.580969      -0.699578
 H       1.905139       6.023520       0.489898
 O       0.005443       1.626783      -2.558189
 C       1.540587       1.154659      -4.301248
 H       2.617113       1.056356      -4.451389
 H       1.159220       2.009527      -4.867873
 H       1.043201       0.254236      -4.680414
 C       3.409489      -1.435479       0.726017
 H       3.960888      -1.106575      -0.164982
 C       3.781891      -2.904378       0.997421
 H       3.266286      -3.244547       1.903719
 H       3.454283      -3.551199       0.177187
 C       5.295418      -3.052894       1.207612
 H       5.539044      -4.105123       1.401866
 H       5.818222      -2.770084       0.282338
 C       5.783511      -2.169129       2.360695
 H       6.871173      -2.256561       2.476896
 H       5.333309      -2.523324       3.299610
 C       5.389932      -0.705553       2.134323
 H       5.692627      -0.089999       2.990886
 H       5.929004      -0.318036       1.257374
 C       3.881208      -0.546316       1.895778
 H       3.659139       0.508786       1.697780
 H       3.333417      -0.815339       2.808839
 C       1.361395      -2.234496      -1.217194
 H       1.413301      -3.245195      -0.795968
 C       0.851562      -3.051063      -4.024695
 H       0.774999      -2.085516      -4.546032
 H       0.705797      -3.832267      -4.781423
 C       2.242736      -3.174360      -3.394002
 H       3.021017      -3.064831      -4.159970
 H       2.357333      -4.181237      -2.966780
 C       2.466628      -2.133840      -2.286288
 H       2.473249      -1.128276      -2.715128
 H       3.452417      -2.295826      -1.840353
 C      -0.244634      -3.130359      -2.957539
 H      -0.243520      -4.130869      -2.501588
 H      -1.233043      -2.988231      -3.409138
 C      -0.026841      -2.080430      -1.860941
 H      -0.813290      -2.161369      -1.104252
 H      -0.097087      -1.084753      -2.317447
 C       0.619813      -1.877133       1.659204
 H       1.258015      -1.686127       2.533337
 C       0.412288      -3.403090       1.541462
 C      -0.744650      -1.221371       1.926860
 C      -0.202731      -3.964463       2.832961
 H      -0.269876      -3.603905       0.705513
 H       1.345793      -3.926711       1.325208
 C      -1.348943      -1.750791       3.232906
 H      -0.658324      -0.139367       1.958326
 H      -1.420502      -1.438483       1.096592
 C      -1.525315      -3.271942       3.180783
 H      -0.353517      -5.046259       2.724725
 H       0.510800      -3.824508       3.658064
 H      -0.690073      -1.485755       4.073569
 H      -2.312404      -1.260615       3.416239
 H      -2.271871      -3.516108       2.410659
 H      -1.915367      -3.651032       4.134125
 O      -0.770584       2.438606       1.406586
 C       0.099717       2.085250       2.265032
 O       1.213768       1.521395       2.014910
 C      -0.249170       2.335037       3.710172
 H      -1.137084       1.746275       3.967066
 H      -0.499920       3.390998       3.854348
 H       0.576138       2.057763       4.368343
 C      -3.786665       1.911651       1.563268
 C      -3.724201       0.915826       0.589359
 C      -4.224059      -0.375660       0.846943
 C      -4.790023      -0.641846       2.103391
 C      -4.842201       0.353155       3.077665
 C      -4.343847       1.633158       2.810485
 H      -3.381908       2.889501       1.335100
 H      -5.201283      -1.622711       2.318050
 H      -5.281825       0.131905       4.046227
 H      -4.394020       2.408191       3.569955
 C      -4.139120      -1.366966      -0.230053
 C      -4.324143      -2.747933      -0.050104
 C      -3.868585      -0.904707      -1.532325
 C      -4.273199      -3.627081      -1.128719
 H      -4.499709      -3.135841       0.948198
 C      -3.836399      -1.773804      -2.622438
 C      -4.042989      -3.137313      -2.419219
 H      -4.412978      -4.691344      -0.965121
 H      -3.632309      -1.373176      -3.610412
 H      -4.006051      -3.817373      -3.265022
 O      -3.621424       0.424994      -1.783592
 C      -3.072032       1.195832      -0.729445
 O      -2.717714       2.365116      -1.066837
 O      -1.537570       0.330499      -0.497866
 H      -1.382663      -0.097351      -1.357852

100
TS6
SCF Energy (RM06): -2679.597326 Hartree
Rh       1.719003      -1.241479      -0.370844
Rh      -0.789721      -1.422136      -0.504435
 P       2.266933       0.845551       0.386412
 O      -0.527004      -3.319552      -1.207829
 C       0.628441      -3.840682      -1.351521
 O       1.519416      -1.972586       1.567119
 C       0.370376      -2.250299       2.035880
 O       1.714015      -3.258358      -1.081531
 C       0.679528      -5.238854      -1.916803
 H      -0.273323      -5.754958      -1.780863
 H       1.485668      -5.807677      -1.445560
 H       0.893092      -5.176721      -2.991094
 O      -0.746579      -2.136481       1.429181
 C       0.314039      -2.792146       3.443520
 H       1.219145      -2.530902       3.995738
 H       0.232919      -3.885511       3.401456
 H      -0.568219      -2.409260       3.963083
 C       4.136181       0.744502       0.413917
 H       4.518104       1.727506       0.715742
 C       4.683695       0.422413      -0.991309
 H       4.272448      -0.542601      -1.319829
 H       4.348112       1.168528      -1.719086
 C       6.215739       0.348916      -0.989027
 H       6.575235       0.098879      -1.995357
 H       6.622899       1.340550      -0.742788
 C       6.724091      -0.675512       0.031243
 H       7.821307      -0.687766       0.047052
 H       6.398890      -1.680838      -0.275697
 C       6.174194      -0.374674       1.429744
 H       6.504770      -1.139408       2.144145
 H       6.581323       0.584929       1.780557
 C       4.641479      -0.296853       1.430896
 H       4.289912      -0.055939       2.439334
 H       4.223941      -1.280405       1.175489
 C       1.830196       1.234919       2.152136
 H       2.231993       0.352462       2.667586
 C       0.763079       2.530318       4.591051
 H       0.298475       3.449502       4.204748
 H       0.613165       2.532403       5.678342
 C       0.072173       1.317911       3.955114
 H      -1.007800       1.347299       4.151272
 H       0.453457       0.395473       4.418287
 C       0.321795       1.258541       2.442498
 H      -0.131318       2.135983       1.967423
 H      -0.170915       0.391063       2.006766
 C       2.261040       2.551044       4.262060
 H       2.750817       1.691924       4.743458
 H       2.729710       3.454474       4.672937
 C       2.511174       2.480175       2.747477
 H       3.588436       2.476052       2.551432
 H       2.100651       3.379028       2.271033
 C       1.922944       2.252053      -0.785274
 H       2.151297       1.781656      -1.750721
 C       2.810200       3.503846      -0.659024
 C       0.440374       2.652424      -0.821081
 C       2.541331       4.455761      -1.836034
 H       2.591351       4.019446       0.283465
 H       3.871942       3.240194      -0.642020
 C       0.166454       3.591594      -2.002215
 H      -0.195078       1.768989      -0.871267
 H       0.183272       3.168517       0.113145
 C       1.058906       4.837113      -1.939236
 H       3.159890       5.356388      -1.731708
 H       2.854224       3.962196      -2.767931
 H       0.356169       3.050806      -2.941568
 H      -0.892904       3.878850      -2.011720
 H       0.779393       5.431504      -1.056922
 H       0.892131       5.475175      -2.816610
 O      -0.640606      -0.670971      -2.424496
 C       0.506755      -0.416458      -2.917639
 O       1.631354      -0.573259      -2.343678
 C       0.527794       0.095578      -4.337881
 H      -0.368774       0.683989      -4.547519
 H       0.538590      -0.761870      -5.022662
 H       1.423788       0.692827      -4.520991
 C      -3.027949       1.498741      -2.037461
 C      -3.655691       0.982022      -0.896254
 C      -5.053961       1.079856      -0.733170
 C      -5.799848       1.725031      -1.734359
 C      -5.171001       2.239902      -2.862909
 C      -3.782823       2.126524      -3.020272
 H      -1.957998       1.381671      -2.143187
 H      -6.873554       1.833615      -1.628297
 H      -5.764375       2.736257      -3.625409
 H      -3.297859       2.529607      -3.904316
 C      -5.647460       0.508131       0.475901
 C      -7.030704       0.398517       0.709579
 C      -4.785253       0.046034       1.483932
 C      -7.517866      -0.133694       1.897754
 H      -7.729363       0.726518      -0.052446
 C      -5.257889      -0.482371       2.683872
 C      -6.631006      -0.571414       2.889922
 H      -8.589558      -0.210816       2.053452
 H      -4.545911      -0.818436       3.430910
 H      -7.009651      -0.987867       3.818337
 O      -3.415089       0.114651       1.350930
 C      -2.834865       0.326144       0.133338
 O      -2.904129      -1.603385      -0.600958
 O      -1.572079       0.415510       0.151939
 H      -3.109979      -2.108764       0.206151

103
TS7
SCF Energy (RM06): -3355.456162 Hartree
Rh      -1.517454      -1.379263      -0.683974
 O       0.870403      -2.044634       1.265416
 C      -0.256181      -2.436021       1.727300
Rh       0.950821      -0.984525      -0.507136
 O      -1.387777      -2.286882       1.172728
 C      -0.226853      -3.102231       3.079216
 H      -1.151287      -3.653667       3.261579
 H      -0.120500      -2.327805       3.848891
 H       0.634664      -3.771310       3.155730
 O       0.798370       0.022289      -2.330497
 C      -0.265406      -0.128982      -3.028789
 O       1.198133      -2.684567      -1.649877
 C       0.232892      -3.494653      -1.840212
 O      -1.351939      -0.637666      -2.620713
 C      -0.199239       0.326603      -4.463113
 H       0.479178       1.177059      -4.568113
 H      -1.191703       0.585963      -4.837071
 H       0.196317      -0.497702      -5.070473
 O      -0.961226      -3.285003      -1.483952
 C       0.571967      -4.806116      -2.505712
 H       1.360775      -4.667971      -3.249985
 H      -0.312695      -5.245802      -2.971757
 H       0.945848      -5.500780      -1.743054
 O       1.831539       3.001454       0.825355
 C       1.712126       2.155637       1.664247
 O       0.884740       0.630925       0.809808
 C       5.327254       3.201033       1.076483
 C       5.677873       3.549702      -0.230232
 C       5.829352       2.545513      -1.195580
 C       5.610436       1.207707      -0.853446
 C       5.247749       0.844534       0.457848
 C       5.119463       1.860981       1.417094
 H       5.208767       3.972705       1.832356
 H       5.839915       4.590971      -0.494963
 H       6.117803       2.803510      -2.211664
 H       5.723734       0.430920      -1.605119
 H       4.833189       1.598112       2.431251
 C       5.004367      -0.580042       0.809210
 C       3.913252      -1.286848       0.215909
 C       5.847486      -1.230901       1.719123
 C       3.771252      -2.658430       0.541426
 C       5.673029      -2.576915       2.046843
 H       6.663692      -0.665748       2.164685
 C       4.630240      -3.286118       1.439304
 H       2.949807      -3.200553       0.086970
 H       6.342368      -3.063402       2.750768
 H       4.483839      -4.339785       1.669344
 O       3.083721      -0.668076      -0.609120
 K       2.517127       1.796475      -1.432128
 P      -2.532853       0.522114       0.132196
 C      -2.425514       2.126931      -0.823477
 H      -2.986447       2.851762      -0.220684
 C      -3.094795       2.083905      -2.210525
 H      -2.640387       1.295630      -2.817132
 H      -4.157478       1.840442      -2.112197
 C      -2.961497       3.434583      -2.930849
 H      -3.408680       3.359091      -3.930286
 H      -3.538383       4.193168      -2.381824
 C      -1.502779       3.893888      -3.030105
 H      -1.443654       4.869751      -3.528718
 H      -0.938433       3.182391      -3.650754
 C      -0.865053       3.960700      -1.639315
 H       0.189098       4.263727      -1.712689
 H      -1.370254       4.734252      -1.042600
 C      -0.970584       2.613116      -0.917357
 H      -0.523426       2.680212       0.074042
 H      -0.389737       1.863859      -1.459975
 C      -2.109446       1.001225       1.890904
 H      -1.020267       0.896145       1.876029
 C      -2.300677       1.748843       4.757852
 H      -3.379864       1.890259       4.917082
 H      -1.809228       1.949719       5.718498
 C      -2.048113       0.302700       4.317288
 H      -2.453579      -0.399238       5.057521
 H      -0.964885       0.119178       4.264938
 C      -2.670056       0.023482       2.942185
 H      -3.757564       0.147936       3.013023
 H      -2.480744      -1.008862       2.646916
 C      -1.814886       2.741069       3.695411
 H      -0.719912       2.681777       3.617858
 H      -2.057118       3.769193       3.994113
 C      -2.420456       2.451443       2.312475
 H      -2.012138       3.169560       1.597015
 H      -3.505689       2.608782       2.343424
 C      -4.347235       0.092676      -0.001733
 H      -4.510036       0.096801      -1.087989
 C      -5.312177       1.118367       0.617525
 C      -4.667891      -1.340582       0.467688
 C      -6.770851       0.746586       0.314367
 H      -5.166386       1.147635       1.703735
 H      -5.097492       2.124201       0.239888
 C      -6.130011      -1.695555       0.164893
 H      -3.997977      -2.052981      -0.032204
 H      -4.484873      -1.438460       1.542794
 C      -7.095811      -0.676987       0.782834
 H      -7.444483       1.469787       0.791516
 H      -6.942269       0.819269      -0.769631
 H      -6.276204      -1.716149      -0.925212
 H      -6.350290      -2.705097       0.534740
 H      -7.015368      -0.722865       1.878935
 H      -8.132298      -0.933610       0.529632
 O       1.812681       1.783799       2.791959
 H       0.940063       0.095554       1.617531

118
TS8
SCF Energy (RM06): -3701.151048 Hartree
Rh       1.868585      -0.890788      -1.261029
 O      -0.449610       1.121496      -2.117436
 C       0.656898       1.369035      -2.706277
Rh      -0.646124      -0.649552      -1.018987
 O       1.743659       0.726437      -2.572141
 C       0.684770       2.577730      -3.613168
 H      -0.323756       2.854720      -3.929266
 H       1.307341       2.378508      -4.489762
 H       1.137019       3.421195      -3.075988
 P       2.841803       0.372115       0.402082
 O      -0.539002      -2.449448      -0.016409
 C       0.573703      -3.005492       0.243259
 O      -0.785038      -1.688253      -2.787890
 C       0.225021      -2.225507      -3.346045
 O       1.727572      -2.584099      -0.089431
 C       0.520107      -4.273034       1.060327
 H       0.431293      -4.003270       2.118899
 H       1.431482      -4.859217       0.923740
 H      -0.356971      -4.866220       0.791179
 O       1.411413      -2.146702      -2.921349
 C      -0.033002      -2.975694      -4.630458
 H      -1.045888      -3.384975      -4.646730
 H       0.699599      -3.776009      -4.761094
 H       0.069410      -2.277782      -5.471077
 C       2.915952      -0.304898       2.142872
 H       3.464660       0.454388       2.715837
 C       3.699676      -1.629087       2.252529
 H       3.208094      -2.388245       1.637293
 H       4.714991      -1.508224       1.869085
 C       3.777928      -2.109909       3.709252
 H       4.313777      -3.067278       3.747493
 H       4.371088      -1.391458       4.294202
 C       2.389817      -2.244575       4.341763
 H       2.475310      -2.553120       5.391677
 H       1.827663      -3.034353       3.821690
 C       1.620057      -0.926371       4.228429
 H       0.615208      -1.032500       4.652673
 H       2.133957      -0.153262       4.818986
 C       1.518242      -0.462785       2.770135
 H       0.959722       0.472662       2.714257
 H       0.942610      -1.189394       2.189721
 C       2.280681       2.162068       0.570686
 H       1.203193       2.072092       0.400800
 C       2.397760       5.123817       0.886416
 H       3.457750       5.320593       1.100410
 H       1.885383       6.094091       0.893456
 C       2.292487       4.475776      -0.498239
 H       2.790102       5.098627      -1.251495
 H       1.238077       4.431001      -0.809708
 C       2.899203       3.067203      -0.515160
 H       3.974647       3.167218      -0.327815
 H       2.785731       2.620789      -1.505567
 C       1.832264       4.210873       1.979786
 H       0.745517       4.096847       1.856572
 H       1.983631       4.666955       2.966307
 C       2.472546       2.814820       1.953608
 H       2.026001       2.205841       2.741937
 H       3.542225       2.902116       2.180554
 C       4.618804       0.497164      -0.188225
 H       4.547602       1.222563      -1.007540
 C       5.146606      -0.802743      -0.833019
 C       5.614338       1.060799       0.842106
 C       6.532495      -0.576677      -1.453573
 H       5.210767      -1.606224      -0.091997
 H       4.448338      -1.145779      -1.609573
 C       6.999235       1.266360       0.211321
 H       5.247639       2.009923       1.245000
 H       5.705499       0.370693       1.689436
 C       7.525798      -0.025791      -0.423548
 H       6.904307      -1.516956      -1.880070
 H       6.441052       0.137445      -2.285236
 H       6.929789       2.046412      -0.560973
 H       7.700636       1.633776       0.971269
 H       7.682912      -0.777475       0.364062
 H       8.501745       0.150890      -0.893214
 C      -5.184321      -2.467586      -1.769070
 C      -4.583065      -1.653992      -2.734770
 C      -3.491355      -0.873724      -2.368908
 C      -2.951590      -0.862668      -1.063705
 C      -3.550846      -1.727025      -0.106083
 C      -4.669547      -2.499859      -0.475108
 H      -6.055069      -3.068611      -2.018535
 H      -4.974877      -1.619762      -3.748597
 H      -3.042535      -0.215498      -3.108264
 H      -2.829063       0.467483      -0.831203
 H      -5.155268      -3.125113       0.268353
 C      -3.015315      -1.930981       1.265756
 C      -2.456923      -0.920841       2.059847
 C      -3.012154      -3.230013       1.812387
 C      -1.915827      -1.186475       3.318704
 C      -2.472773      -3.511598       3.063991
 H      -3.403121      -4.045624       1.213093
 C      -1.908536      -2.483969       3.823867
 H      -1.517059      -0.359244       3.897542
 H      -2.478562      -4.531924       3.436561
 H      -1.478718      -2.684905       4.800834
 O      -2.532612       0.409788       1.675733
 C      -1.361758       1.095534       1.394519
 O      -1.277616       2.240862       1.850704
 O      -0.475430       0.525376       0.672996
 K      -1.227408       3.526403      -0.464352
 O      -2.996743       1.725708      -0.880424
 C      -4.004754       2.252345      -0.248550
 O      -4.971245       1.355583       0.022815
 O      -4.059509       3.455574       0.034416
 C      -6.109469       1.674251       0.889323
 C      -5.617127       2.144734       2.258428
 C      -7.010763       2.703903       0.207971
 C      -6.821243       0.327153       1.012542
 H      -4.905093       1.422332       2.669859
 H      -5.125933       3.117038       2.187771
 H      -6.467514       2.227426       2.944466
 H      -7.318713       2.345194      -0.780964
 H      -7.912803       2.863269       0.809435
 H      -6.491456       3.657054       0.091522
 H      -7.727103       0.435174       1.618306
 H      -7.105654      -0.051179       0.024969
 H      -6.168443      -0.410992       1.489424

97
TSS1
SCF Energy (RM06): -2490.984403 Hartree
Rh       0.626448      -1.567313      -0.150836
 O      -1.937880      -1.050488      -2.058288
 C      -0.807489      -0.715593      -2.693201
Rh      -1.764529      -0.773070       0.010566
 O       0.291539      -1.073881      -2.246437
 C      -0.956608       0.041503      -3.969275
 H      -1.726350      -0.421716      -4.594722
 H      -0.008745       0.090363      -4.505309
 H      -1.293075       1.057347      -3.727167
 P       2.086198       0.195223       0.122333
 O      -1.517020      -0.664309       2.043592
 C      -0.562753      -1.362439       2.531552
 O      -2.296745      -2.753280       0.358660
 C      -1.495304      -3.669106      -0.023046
 O       0.421798      -1.859258       1.895109
 C      -0.625800      -1.633216       4.013576
 H      -1.124519      -0.811559       4.532552
 H       0.372615      -1.791533       4.426208
 H      -1.215767      -2.544756       4.174221
 O      -0.315103      -3.466635      -0.429013
 C      -2.026970      -5.081712      -0.019594
 H      -2.567428      -5.256380      -0.958540
 H      -2.730174      -5.226764       0.804694
 H      -1.211274      -5.804939       0.049977
 C       2.207536       1.098412       1.756351
 H       2.960181       1.879120       1.589128
 C       2.717244       0.229629       2.922644
 H       2.047159      -0.621718       3.070258
 H       3.706624      -0.177837       2.692778
 C       2.812050       1.049737       4.218650
 H       3.137636       0.397173       5.039062
 H       3.589090       1.819107       4.098976
 C       1.485098       1.731042       4.570027
 H       1.595949       2.330592       5.482740
 H       0.727692       0.963172       4.783182
 C       1.002059       2.603904       3.407732
 H       0.031857       3.060427       3.643722
 H       1.712586       3.429898       3.254651
 C       0.881937       1.789593       2.114627
 H       0.561069       2.438367       1.300037
 H       0.094029       1.042203       2.226084
 C       1.979161       1.552292      -1.170074
 H       0.894376       1.681450      -1.264702
 C       2.830462       3.528971      -3.234052
 H       3.926702       3.440267      -3.216194
 H       2.584885       4.287649      -3.988223
 C       2.224284       2.174700      -3.614340
 H       2.611372       1.838632      -4.585152
 H       1.135763       2.280697      -3.724815
 C       2.524265       1.115383      -2.545197
 H       3.610497       0.983839      -2.482040
 H       2.095579       0.156695      -2.838434
 C       2.334994       3.971680      -1.854281
 H       1.254399       4.165604      -1.908638
 H       2.810645       4.915775      -1.558955
 C       2.597677       2.909243      -0.774696
 H       2.188113       3.266602       0.173514
 H       3.679627       2.794566      -0.633461
 C       3.749727      -0.658331       0.014612
 H       3.763758      -1.244474       0.943438
 C       4.977405       0.269140       0.036046
 C       3.842317      -1.689572      -1.128912
 C       6.274486      -0.548306       0.127527
 H       4.996444       0.875186      -0.877316
 H       4.917136       0.966646       0.878581
 C       5.143220      -2.497210      -1.022836
 H       2.976533      -2.365460      -1.091098
 H       3.809419      -1.186867      -2.100593
 C       6.371596      -1.578963      -1.003839
 H       7.140146       0.126031       0.106055
 H       6.301825      -1.070013       1.095401
 H       5.122513      -3.093256      -0.098523
 H       5.208663      -3.206346      -1.857919
 H       6.441746      -1.051794      -1.966753
 H       7.288776      -2.172501      -0.899634
 C      -6.558891       0.266981      -0.501449
 C      -6.090791      -1.027226      -0.746973
 C      -4.717059      -1.246683      -0.728459
 C      -3.792333      -0.212540      -0.465076
 C      -4.273415       1.096465      -0.179734
 C      -5.670653       1.304573      -0.234666
 H      -7.625108       0.476798      -0.529925
 H      -6.782714      -1.837829      -0.959263
 H      -4.331090      -2.242730      -0.928492
 H      -6.082881       2.296078      -0.088192
 C      -3.374917       2.234353       0.122415
 C      -1.970619       2.201515      -0.153899
 C      -3.911403       3.439490       0.631237
 C      -1.252021       3.423472      -0.094931
 C      -3.167505       4.603774       0.766693
 H      -4.951704       3.463432       0.935925
 C      -1.827824       4.599616       0.358056
 H      -0.211470       3.403596      -0.393871
 H      -3.626897       5.502321       1.167951
 H      -1.228842       5.505421       0.412827
 O      -1.276388       1.130043      -0.505484
 H      -2.857249      -0.402613      -1.691297

100
TSS10
SCF Energy (RM06): -2679.571401 Hartree
Rh      -0.922284      -0.842169      -1.329580
 O       0.750567      -2.563309       0.742918
 C      -0.353335      -3.116663       0.432163
Rh       1.345804      -0.830318      -0.222046
 O      -1.232421      -2.658752      -0.365981
 C      -0.629766      -4.454287       1.075584
 H      -0.442544      -4.396507       2.151974
 H       0.056804      -5.200793       0.658652
 H      -1.657715      -4.773200       0.893751
 O       1.721556       0.859140      -1.352505
 C       0.853426       1.312713      -2.163590
 O      -0.321253       0.860130      -2.346674
 C       1.271947       2.515072      -2.975385
 H       2.116772       2.243750      -3.618466
 H       1.613220       3.308383      -2.303462
 H       0.448382       2.879006      -3.592217
 C       6.063269      -1.600998       0.104357
 C       5.142261      -2.563257       0.532796
 C       3.826434      -2.187373       0.809818
 C       3.399225      -0.860537       0.648604
 C       4.355857       0.116219       0.287137
 C       5.676303      -0.264682      -0.000366
 H       7.087957      -1.885816      -0.119091
 H       5.449029      -3.600905       0.641508
 H       3.104048      -2.939549       1.114165
 H       6.407674       0.493283      -0.269474
 C       3.985944       1.544273       0.321198
 C       3.215768       2.016172       1.392499
 C       4.393662       2.478412      -0.639496
 C       2.846428       3.348027       1.520005
 C       4.028199       3.820698      -0.537236
 H       4.982289       2.137274      -1.486012
 C       3.251030       4.257514       0.539561
 H       2.258466       3.661743       2.376283
 H       4.345844       4.525607      -1.300009
 H       2.961873       5.300907       0.621542
 O       2.906266       1.138562       2.437232
 P      -2.237555       0.273229       0.183672
 C      -2.057872      -0.239050       1.982357
 H      -0.980630      -0.408892       2.069761
 C      -2.446871       0.804995       3.048644
 H      -3.529523       0.982650       3.020860
 H      -1.961686       1.766098       2.864847
 C      -2.046455       0.305280       4.446485
 H      -2.337560       1.047509       5.200988
 H      -0.950753       0.222226       4.490217
 C      -2.669666      -1.056874       4.772496
 H      -2.315488      -1.413315       5.748336
 H      -3.760720      -0.942850       4.852820
 C      -2.357270      -2.085208       3.679223
 H      -2.866188      -3.034466       3.890924
 H      -1.278288      -2.296690       3.670189
 C      -2.778443      -1.565344       2.298050
 H      -2.574029      -2.315709       1.533117
 H      -3.863524      -1.397659       2.300895
 C      -2.188875       2.139281       0.194885
 H      -2.911288       2.441416       0.964896
 C      -1.232608       4.832701      -0.636273
 H      -0.497561       4.583680      -1.415533
 H      -1.249924       5.927079      -0.552961
 C      -0.791680       4.199905       0.687133
 H       0.212901       4.545291       0.959739
 H      -1.470095       4.525104       1.489906
 C      -0.799726       2.668838       0.603298
 H      -0.057218       2.342351      -0.127733
 H      -0.477792       2.236781       1.552244
 C      -2.609383       4.307385      -1.054834
 H      -3.359851       4.641308      -0.323046
 H      -2.903490       4.730219      -2.024294
 C      -2.635345       2.773897      -1.137275
 H      -3.646814       2.450660      -1.395546
 H      -1.970982       2.434793      -1.938098
 C      -3.975667      -0.228993      -0.288737
 H      -4.043743      -1.252364       0.100965
 C      -5.099295       0.591719       0.367571
 C      -4.166946      -0.342930      -1.815597
 C      -6.477147       0.013755       0.013051
 H      -5.048380       1.633081       0.026624
 H      -4.970281       0.606679       1.454520
 C      -5.551243      -0.915789      -2.149551
 H      -3.383368      -0.987628      -2.239723
 H      -4.057771       0.638107      -2.290938
 C      -6.670384      -0.088602      -1.504662
 H      -7.265154       0.634443       0.458381
 H      -6.571622      -0.987706       0.457851
 H      -5.609416      -1.950842      -1.781771
 H      -5.683779      -0.956324      -3.238188
 H      -6.666921       0.922518      -1.937937
 H      -7.648903      -0.529014      -1.734524
 O       2.020047      -1.959849      -1.802694
 C       1.263208      -2.264067      -2.782478
 O       0.043651      -1.953082      -2.881023
 C       1.905646      -3.024008      -3.918726
 H       1.168597      -3.649158      -4.428750
 H       2.735109      -3.637371      -3.558421
 H       2.303538      -2.302494      -4.643402
 C       2.093340       0.080107       2.135062
 O       1.008129       0.269245       1.505018
 O       2.111216      -0.821176       3.133159
 H       2.999554      -0.816272       3.539531

100
TSS11
SCF Energy (RM06): -2679.605170 Hartree
Rh      -0.992562      -0.059838      -1.386537
 O       1.103113      -1.772883       0.214489
 C       0.326523      -2.507044      -0.478897
Rh       1.010834       0.279165       0.004440
 O      -0.648049      -2.099769      -1.190319
 C       0.613950      -3.985794      -0.465521
 H       1.442276      -4.183271      -1.157044
 H      -0.258450      -4.557951      -0.786764
 H       0.930305      -4.301422       0.531568
 P      -2.655062      -0.032825       0.200181
 O       0.838625       2.305088      -0.376071
 C      -0.122754       2.722816      -1.104765
 O       2.151568       0.147494      -1.606653
 C       1.638118      -0.016514      -2.775805
 O      -1.037550       2.003987      -1.619088
 C      -0.169322       4.206408      -1.363346
 H      -1.043099       4.471654      -1.960919
 H       0.742164       4.512609      -1.888511
 H      -0.198143       4.743166      -0.409239
 O       0.409213      -0.113094      -3.017022
 C       2.636744      -0.124171      -3.897328
 H       3.508934       0.503043      -3.699847
 H       2.171712       0.158600      -4.844372
 H       2.972860      -1.165459      -3.967466
 C      -2.563409       1.180013       1.617449
 H      -3.302477       0.830598       2.352614
 C      -2.925522       2.622142       1.202030
 H      -2.228562       2.959758       0.428080
 H      -3.924718       2.671129       0.765162
 C      -2.852910       3.577810       2.401419
 H      -3.108958       4.592655       2.071897
 H      -3.611740       3.282580       3.140563
 C      -1.470028       3.560952       3.060103
 H      -1.454101       4.224666       3.933796
 H      -0.727139       3.951444       2.348829
 C      -1.078570       2.136274       3.460935
 H      -0.057899       2.108968       3.860737
 H      -1.746744       1.782188       4.259717
 C      -1.168898       1.174819       2.270805
 H      -0.866629       0.179124       2.584176
 H      -0.439298       1.506960       1.515426
 C      -2.914952      -1.745542       0.901443
 H      -2.684317      -2.384079       0.040509
 C      -3.347127      -3.931034       2.875201
 H      -3.565685      -3.385196       3.804586
 H      -3.395594      -5.000689       3.115386
 C      -4.399506      -3.578209       1.819577
 H      -5.407477      -3.799204       2.192787
 H      -4.244152      -4.212174       0.934303
 C      -4.331182      -2.105160       1.380722
 H      -4.624247      -1.450274       2.212302
 H      -5.052264      -1.956149       0.575563
 C      -1.944391      -3.550508       2.390884
 H      -1.675685      -4.163649       1.519192
 H      -1.198064      -3.756666       3.168712
 C      -1.888402      -2.067739       2.005379
 H      -0.877471      -1.795881       1.694817
 H      -2.123102      -1.469497       2.894626
 C      -4.134994       0.470828      -0.816400
 H      -3.815875       1.452033      -1.195470
 C      -5.495890       0.671849      -0.121015
 C      -4.277974      -0.455232      -2.041322
 C      -6.504572       1.266382      -1.114717
 H      -5.885464      -0.285109       0.232899
 H      -5.402141       1.316017       0.758044
 C      -5.320317       0.096476      -3.024019
 H      -3.310334      -0.554322      -2.553730
 H      -4.569676      -1.461285      -1.710729
 C      -6.667962       0.358142      -2.340175
 H      -7.471510       1.411176      -0.616691
 H      -6.158564       2.259499      -1.436513
 H      -4.940808       1.038341      -3.446258
 H      -5.445048      -0.601090      -3.861744
 H      -7.101760      -0.600130      -2.018956
 H      -7.372964       0.802172      -3.054166
 C       4.896546      -2.966436      -1.594112
 C       4.631301      -3.799874      -0.503675
 C       4.451977      -3.236892       0.762937
 C       4.520804      -1.854859       0.936291
 C       4.775480      -1.006312      -0.152002
 C       4.971600      -1.584404      -1.416474
 H       5.042807      -3.391534      -2.583857
 H       4.572163      -4.876530      -0.638748
 H       4.256928      -3.876534       1.620024
 H       4.389022      -1.427286       1.923323
 H       5.160886      -0.940508      -2.269792
 C       4.854197       0.465840       0.011277
 C       3.854448       1.190299       0.705937
 C       5.919845       1.178928      -0.560036
 C       3.968213       2.583589       0.828827
 C       6.022777       2.565215      -0.439798
 H       6.690192       0.627162      -1.092748
 C       5.042141       3.269546       0.265440
 H       3.185437       3.111878       1.364525
 H       6.865491       3.088348      -0.883222
 H       5.113343       4.348883       0.374562
 O       2.778917       0.559966       1.224655
 C       2.704040       0.285203       3.033918
 O       3.760022       0.629529       3.484811
 O       1.612794      -0.175686       3.225536

105
TSS3
SCF Energy (RM06): -3319.486423 Hartree
Rh      -0.820369      -0.963361      -1.256247
 O       1.435122      -1.545614       1.589397
 C       2.104895      -1.241142       2.624223
Rh       1.600353      -0.396622      -0.172192
 O       3.068868      -0.401309       2.610960
 C       1.812423      -1.953709       3.915392
 H       2.670103      -2.585422       4.177638
 H       0.914146      -2.566360       3.828786
 H       1.687740      -1.223484       4.719994
 P      -2.304699       0.447611      -0.181963
 O       1.829965       0.712787      -1.878412
 C       0.893642       0.925800      -2.712526
 O       2.190903      -2.130755      -1.209699
 C       1.491877      -2.632044      -2.159969
 O      -0.277183       0.454841      -2.650450
 C       1.228825       1.845443      -3.862047
 H       1.418586       2.852676      -3.474254
 H       0.410886       1.884669      -4.583623
 H       2.143634       1.504418      -4.357750
 O       0.338363      -2.263499      -2.488586
 C       2.116182      -3.778143      -2.923993
 H       3.192158      -3.846189      -2.743999
 H       1.931774      -3.659112      -3.995923
 H       1.634217      -4.712944      -2.611700
 C      -2.419056       2.184935      -0.870313
 H      -3.235390       2.661484      -0.312730
 C      -2.803075       2.203125      -2.364113
 H      -2.014088       1.711848      -2.936982
 H      -3.724468       1.637094      -2.537605
 C      -2.979111       3.642480      -2.868107
 H      -3.234168       3.631934      -3.935994
 H      -3.824403       4.114129      -2.344758
 C      -1.712321       4.472866      -2.630361
 H      -1.859817       5.504908      -2.974359
 H      -0.889708       4.052830      -3.227300
 C      -1.320681       4.454064      -1.149207
 H      -0.388670       5.012530      -0.989705
 H      -2.099952       4.967378      -0.565994
 C      -1.156044       3.023826      -0.617821
 H      -0.936374       3.061640       0.449886
 H      -0.292871       2.546557      -1.087915
 C      -2.008865       0.727444       1.635646
 H      -1.062425       1.275530       1.602391
 C      -2.264660       0.665988       4.586151
 H      -3.187680       0.086154       4.736559
 H      -1.892996       0.933565       5.583989
 C      -1.241332      -0.205046       3.848017
 H      -1.049532      -1.124547       4.415446
 H      -0.284658       0.333245       3.784301
 C      -1.710490      -0.557415       2.429700
 H      -2.607985      -1.182571       2.494745
 H      -0.947971      -1.140176       1.912896
 C      -2.593342       1.930089       3.784384
 H      -1.697769       2.564899       3.727992
 H      -3.366324       2.518188       4.296367
 C      -3.058844       1.587210       2.361031
 H      -3.262334       2.511156       1.808920
 H      -4.005547       1.036165       2.421683
 C      -4.069683      -0.178451      -0.440042
 H      -4.049092      -0.514765      -1.487795
 C      -5.210267       0.855528      -0.313264
 C      -4.409492      -1.405127       0.427905
 C      -6.548194       0.237155      -0.749201
 H      -5.289209       1.186924       0.728211
 H      -5.022456       1.746964      -0.914943
 C      -5.738271      -2.036885      -0.008240
 H      -3.598777      -2.131876       0.378715
 H      -4.498880      -1.084244       1.473752
 C      -6.886304      -1.023596       0.053708
 H      -7.347923       0.982051      -0.644981
 H      -6.490588      -0.016960      -1.818036
 H      -5.637860      -2.412285      -1.037785
 H      -5.961792      -2.906074       0.624646
 H      -7.060514      -0.744377       1.103402
 H      -7.818563      -1.471763      -0.313888
 C       5.961714       1.193146      -1.207915
 C       5.766966      -0.190939      -1.124465
 C       4.631769      -0.669972      -0.476925
 C       3.686424       0.190273       0.115841
 C       3.937699       1.589824       0.104544
 C       5.065818       2.065971      -0.597123
 H       6.818226       1.593362      -1.744720
 H       6.479524      -0.877058      -1.575585
 H       4.456111      -1.741548      -0.457236
 H       5.241317       3.133958      -0.679945
 C       3.098958       2.527957       0.882856
 C       1.746977       2.245684       1.260840
 C       3.686555       3.717090       1.369492
 C       1.093520       3.167323       2.125078
 C       3.016947       4.621492       2.183704
 H       4.726284       3.914486       1.128572
 C       1.701075       4.331319       2.566960
 H       0.079742       2.929799       2.428064
 H       3.518678       5.517503       2.537359
 H       1.153739       5.007716       3.219610
 O       1.018166       1.216579       0.875374
 H       3.275247      -0.145025       1.450067
 O      -1.525164      -2.502627      -0.070048
 C      -1.040935      -3.640650       0.270754
 O       0.037391      -4.145716      -0.105362
 C      -1.901632      -4.394809       1.278591
 H      -2.968210      -4.235895       1.095853
 H      -1.676687      -4.014010       2.283602
 H      -1.675972      -5.464420       1.258159
 K       2.417437      -4.014511       0.674348

99
TSS4'
SCF Energy (RM06): -2679.061132 Hartree
Rh       1.335634       1.644202      -0.185083
 O      -1.594142       1.450814      -1.329402
 C      -0.753047       1.745774      -2.226531
Rh      -0.969744       1.345626       0.661331
 O       0.512098       1.863857      -2.076593
 C      -1.289741       2.003246      -3.616623
 H      -2.230089       1.467803      -3.767307
 H      -1.484679       3.077659      -3.729073
 H      -0.562576       1.710138      -4.377987
 O      -1.004096       3.570467       0.654303
 C       0.019277       4.244301       0.364907
 O       1.144638       3.752214       0.019571
 C      -0.077476       5.757520       0.388110
 H      -0.936638       6.086986       0.977381
 H       0.839972       6.197793       0.790351
 H      -0.199060       6.123977      -0.639149
 C      -4.779901      -1.758405      -2.611576
 C      -5.110577      -0.393990      -2.679346
 C      -4.905547       0.406933      -1.565089
 C      -4.360039      -0.131620      -0.390806
 C      -4.010547      -1.502154      -0.313303
 C      -4.247053      -2.303875      -1.451889
 H      -4.936887      -2.395960      -3.477716
 H      -5.527849       0.025065      -3.590176
 H      -5.159838       1.461277      -1.579052
 H      -3.984933      -3.356232      -1.433107
 C      -3.420592      -1.998062       0.912640
 C      -2.988769      -1.022349       1.857588
 C      -3.173625      -3.354489       1.194442
 C      -2.500496      -1.436909       3.121303
 C      -2.612712      -3.751644       2.402031
 H      -3.459620      -4.109906       0.468149
 C      -2.284471      -2.778343       3.371798
 H      -2.263984      -0.672540       3.854131
 H      -2.453760      -4.805823       2.609892
 H      -1.871619      -3.086742       4.329358
 O      -1.307718      -0.515840       0.829059
 C      -4.206369       0.752855       0.771902
 O      -3.595602       0.238148       1.876906
 O      -4.648511       1.889910       0.845984
 P       1.848388      -0.586070      -0.526229
 C       1.166969      -1.493009      -2.016769
 H       1.626713      -2.487960      -1.952324
 C       1.586831      -0.899734      -3.375325
 H       1.196437       0.118174      -3.463613
 H       2.677180      -0.833559      -3.450757
 C       1.068377      -1.765203      -4.534650
 H       1.343391      -1.300354      -5.490691
 H       1.571620      -2.743119      -4.502950
 C      -0.446808      -1.982138      -4.459911
 H      -0.778099      -2.634761      -5.278492
 H      -0.958324      -1.017728      -4.595113
 C      -0.846117      -2.569747      -3.102185
 H      -1.935046      -2.683909      -3.042783
 H      -0.413777      -3.577118      -3.000631
 C      -0.359100      -1.680760      -1.951996
 H      -0.665526      -2.075214      -0.981651
 H      -0.849768      -0.708242      -2.009291
 C       1.531114      -1.762735       0.891782
 H       0.505072      -1.463140       1.166568
 C       1.954709      -3.816384       3.004419
 H       2.980071      -4.171553       2.821819
 H       1.574000      -4.377856       3.867853
 C       1.996507      -2.315617       3.312624
 H       2.658416      -2.119147       4.166744
 H       0.991875      -1.972965       3.599259
 C       2.469447      -1.520272       2.088693
 H       3.486145      -1.846489       1.832081
 H       2.530160      -0.458513       2.322541
 C       1.091806      -4.096878       1.769486
 H       0.045930      -3.860594       2.002302
 H       1.125284      -5.165211       1.516267
 C       1.523137      -3.266931       0.549243
 H       0.835849      -3.481240      -0.273197
 H       2.520935      -3.588169       0.225294
 C       3.681571      -0.526261      -0.925137
 H       3.692902      -0.059132      -1.919066
 C       4.380092      -1.891582      -1.049852
 C       4.473131       0.426749      -0.007548
 C       5.829382      -1.728036      -1.529968
 H       4.381731      -2.391152      -0.073918
 H       3.831417      -2.542787      -1.739077
 C       5.923744       0.572063      -0.488350
 H       3.988211       1.410828       0.010291
 H       4.464626       0.056218       1.023092
 C       6.619109      -0.788956      -0.610801
 H       6.316067      -2.710481      -1.583574
 H       5.826859      -1.318469      -2.550877
 H       5.927867       1.067311      -1.470839
 H       6.478235       1.224784       0.198322
 H       6.698748      -1.244830       0.387243
 H       7.643366      -0.661533      -0.984023
 O      -0.185004       1.388167       2.591800
 C       1.061030       1.550947       2.739903
 O       1.932590       1.648746       1.809815
 C       1.587115       1.592243       4.157277
 H       1.736774       0.563968       4.509031
 H       2.545443       2.114917       4.204941
 H       0.863690       2.073123       4.821296

99
TSS4
SCF Energy (RM06): -2679.093507 Hartree
Rh      -0.856336      -1.271963      -1.050067
 O       0.887365      -2.423705       1.317381
 C      -0.223546      -3.024553       1.204022
Rh       1.412779      -0.935142      -0.031854
 O      -1.150281      -2.761445       0.367636
 C      -0.484529      -4.143156       2.186506
 H      -0.633198      -3.713514       3.184317
 H       0.382518      -4.809011       2.238038
 H      -1.374461      -4.711537       1.908566
 O       1.741346       0.413618      -1.572496
 C       0.869098       0.596008      -2.474817
 O      -0.301671       0.091892      -2.514456
 C       1.277141       1.484722      -3.626848
 H       1.927994       0.913466      -4.300782
 H       1.848758       2.339800      -3.256649
 H       0.405787       1.826652      -4.188863
 C       6.016220      -1.282849       0.322121
 C       5.181108      -2.125598       1.066131
 C       3.903779      -1.687204       1.420064
 C       3.418278      -0.431649       1.021464
 C       4.286101       0.426124       0.302733
 C       5.578835      -0.007023      -0.038472
 H       7.016242      -1.608650       0.046256
 H       5.528881      -3.112147       1.365650
 H       3.248862      -2.329862       2.002117
 H       6.254632       0.666084      -0.561094
 C       3.842721       1.799537       0.012852
 C       3.036065       2.452038       0.974722
 C       4.232442       2.507112      -1.130864
 C       2.656403       3.785321       0.773456
 C       3.843658       3.831927      -1.335867
 H       4.836499       2.001277      -1.879724
 C       3.055914       4.472620      -0.373929
 H       2.047389       4.269687       1.531646
 H       4.152329       4.358605      -2.234706
 H       2.747576       5.505063      -0.517726
 O       2.708927       1.854741       2.142972
 P      -2.183294       0.259714       0.054953
 C      -1.941079       0.545404       1.874984
 H      -0.849691       0.659040       1.922510
 C      -2.586723       1.797911       2.498936
 H      -3.680259       1.712240       2.488507
 H      -2.334227       2.696440       1.932342
 C      -2.101729       1.969407       3.948191
 H      -2.576903       2.852337       4.395627
 H      -1.019195       2.162613       3.937184
 C      -2.381555       0.725218       4.799755
 H      -1.976890       0.859163       5.811457
 H      -3.469447       0.599994       4.907234
 C      -1.795254      -0.533533       4.148884
 H      -2.051128      -1.422442       4.740922
 H      -0.698754      -0.460972       4.128413
 C      -2.306157      -0.697149       2.710774
 H      -1.889049      -1.597104       2.261159
 H      -3.396203      -0.830970       2.729708
 C      -2.108867       1.897627      -0.838040
 H      -1.989915       1.574004      -1.878911
 C      -1.839457       4.800292      -1.368378
 H      -1.927135       5.232876      -0.360632
 H      -1.701407       5.639425      -2.062671
 C      -3.127699       4.041105      -1.705777
 H      -3.996699       4.708195      -1.635228
 H      -3.076878       3.697084      -2.749583
 C      -3.339690       2.821206      -0.793923
 H      -3.533755       3.158908       0.230214
 H      -4.230115       2.283144      -1.128440
 C      -0.626606       3.863962      -1.407267
 H      -0.482589       3.499535      -2.434203
 H       0.287355       4.404079      -1.133118
 C      -0.822814       2.667996      -0.468039
 H       0.046768       2.009127      -0.478462
 H      -0.899241       3.041401       0.560178
 C      -3.872357      -0.504933      -0.183789
 H      -3.728042      -1.503025       0.255396
 C      -5.084665       0.125526       0.526631
 C      -4.147398      -0.710524      -1.688033
 C      -6.348251      -0.715427       0.288326
 H      -5.258165       1.141165       0.158178
 H      -4.895937       0.205990       1.600327
 C      -5.424085      -1.529383      -1.917756
 H      -3.291932      -1.215504      -2.158410
 H      -4.247127       0.265826      -2.180988
 C      -6.628823      -0.901334      -1.207335
 H      -7.205695      -0.240593       0.782300
 H      -6.217873      -1.702073       0.757009
 H      -5.268360      -2.547986      -1.532851
 H      -5.617910      -1.621534      -2.994118
 H      -6.843622       0.078589      -1.658732
 H      -7.522507      -1.521215      -1.354110
 O       2.094815      -2.451989      -1.329823
 C       1.307319      -3.031150      -2.138134
 O       0.073469      -2.771044      -2.267456
 C       1.881206      -4.145947      -2.985573
 H       2.958217      -4.020474      -3.121197
 H       1.383520      -4.187755      -3.958191
 H       1.708001      -5.102327      -2.475932
 C       2.084881       0.474970       2.106122
 O       1.027784       0.536835       1.266994
 O       2.059887      -0.034755       3.239148

102
TSS5''
SCF Energy (RM06): -2867.667173 Hartree
Rh      -1.113640      -1.600354      -0.163399
 O       1.250263      -1.662992       1.908051
 C       0.122040      -1.830597       2.466271
Rh       1.333575      -0.999668      -0.050441
 O      -1.016872      -1.846793       1.894456
 C       0.138335      -2.010190       3.963783
 H       0.300528      -1.024999       4.414509
 H       0.968946      -2.656941       4.261686
 H      -0.805992      -2.421929       4.326302
 O       1.140523      -0.502345      -2.055885
 C       0.135610      -0.919446      -2.708236
 O      -0.925627      -1.433155      -2.222965
 C       0.217393      -0.807511      -4.212440
 H       0.777429      -1.668564      -4.598985
 H       0.759437       0.098263      -4.495507
 H      -0.776994      -0.808864      -4.664083
 C       5.210686       0.046628       2.554610
 C       4.867936      -1.273375       2.249121
 C       4.099610      -1.528392       1.116797
 C       3.617266      -0.516546       0.260093
 C       3.992798       0.820413       0.579723
 C       4.780103       1.075229       1.717629
 H       5.818366       0.274521       3.426965
 H       5.202741      -2.090111       2.885293
 H       3.857321      -2.553959       0.856553
 H       5.056877       2.102039       1.945519
 C       3.606714       2.048966      -0.193732
 C       2.635335       2.934304       0.309626
 C       4.296325       2.443874      -1.346353
 C       2.332805       4.133245      -0.333835
 C       4.008218       3.645571      -1.998256
 H       5.063587       1.789210      -1.738419
 C       3.019970       4.492892      -1.494339
 H       1.566305       4.774886       0.090410
 H       4.562815       3.920610      -2.891371
 H       2.787381       5.429910      -1.992994
 O       2.003639       2.688830       1.514696
 P      -2.316840       0.351179       0.053984
 C      -2.066144       1.252705       1.678653
 H      -1.003178       1.102106       1.866673
 C      -2.338997       2.769252       1.687666
 H      -3.411681       2.958261       1.548124
 H      -1.818860       3.273333       0.869777
 C      -1.878076       3.381863       3.019961
 H      -2.085243       4.460111       3.022746
 H      -0.789140       3.261910       3.099660
 C      -2.548634       2.706045       4.221392
 H      -2.162089       3.126424       5.159122
 H      -3.628072       2.918526       4.199670
 C      -2.334779       1.188419       4.186357
 H      -2.863551       0.708521       5.020672
 H      -1.266137       0.969745       4.309159
 C      -2.811032       0.589333       2.855294
 H      -2.638409      -0.489168       2.851409
 H      -3.891694       0.756944       2.756449
 C      -2.275981       1.673765      -1.268551
 H      -2.938679       2.465078      -0.893073
 C      -1.411818       2.953187      -3.816652
 H      -0.740420       2.190543      -4.237509
 H      -1.432020       3.787828      -4.529507
 C      -0.861295       3.412033      -2.463077
 H       0.160487       3.796589      -2.574135
 H      -1.474435       4.243996      -2.084606
 C      -0.865093       2.267820      -1.442686
 H      -0.177483       1.484063      -1.767291
 H      -0.467419       2.614768      -0.488405
 C      -2.813305       2.356505      -3.654307
 H      -3.504916       3.146461      -3.325583
 H      -3.189062       1.989136      -4.618265
 C      -2.835442       1.212927      -2.629126
 H      -3.862492       0.855796      -2.523339
 H      -2.244062       0.371279      -2.999196
 C      -4.087107      -0.260557       0.133457
 H      -4.138426      -0.707075       1.134207
 C      -5.162303       0.839484       0.070208
 C      -4.382963      -1.409693      -0.852931
 C      -6.563479       0.250763       0.289479
 H      -5.133700       1.337200      -0.906396
 H      -4.959523       1.608364       0.822721
 C      -5.791706      -1.975617      -0.625636
 H      -3.638491      -2.208090      -0.725692
 H      -4.295181      -1.062961      -1.888250
 C      -6.859426      -0.877707      -0.705356
 H      -7.316792       1.044438       0.203923
 H      -6.631873      -0.143548       1.314000
 H      -5.833179      -2.446537       0.367695
 H      -5.997370      -2.764414      -1.360558
 H      -6.877463      -0.464943      -1.724922
 H      -7.854384      -1.300699      -0.516696
 C       1.328389       1.464680       1.648298
 O       1.017585       0.947505       0.520093
 O       1.065097       1.125056       2.794776
 O       1.724876      -2.926867      -0.639794
 C       0.818398      -3.816540      -0.597874
 O      -0.402424      -3.600260      -0.344463
 C       1.257174      -5.242044      -0.837825
 H       1.448880      -5.720280       0.131061
 H       2.179168      -5.271233      -1.423046
 H       0.470439      -5.807158      -1.344717
 C       4.048381      -1.140305      -1.655384
 O       4.385726      -2.294221      -1.564420
 O       3.988196      -0.197808      -2.403249

102
TSS5'
SCF Energy (RM06): -2867.656180 Hartree
Rh      -1.026481      -0.577880      -1.386552
 O       1.998321       0.567573      -1.484854
 C       1.162906       1.261494      -2.161836
Rh       1.418731      -0.908624      -0.229309
 O      -0.084044       1.090355      -2.219023
 C       1.774131       2.393114      -2.953625
 H       2.376716       3.022849      -2.291655
 H       2.444146       1.983310      -3.718294
 H       0.999999       2.992008      -3.436737
 O       1.804201      -2.188988      -1.745069
 C       1.011478      -2.312685      -2.741652
 O      -0.040147      -1.654808      -2.938988
 C       1.417093      -3.344215      -3.766777
 H       1.136858      -3.013917      -4.771040
 H       2.489154      -3.551835      -3.726604
 H       0.870257      -4.266247      -3.541254
 C       5.870290      -2.150284       1.377991
 C       4.836329      -3.063214       1.164262
 C       3.612783      -2.606955       0.674002
 C       3.367919      -1.253400       0.376289
 C       4.432841      -0.336440       0.551432
 C       5.661769      -0.811765       1.067250
 H       6.827594      -2.474344       1.777430
 H       4.975553      -4.119669       1.382625
 H       2.817813      -3.328329       0.512358
 H       6.464307      -0.098127       1.233185
 C       4.439945       1.116788       0.191073
 C       3.505385       2.086327       0.591633
 C       5.528066       1.590202      -0.568932
 C       3.653417       3.436481       0.272269
 C       5.683728       2.930854      -0.913870
 H       6.260205       0.865709      -0.912190
 C       4.741620       3.865901      -0.482843
 H       2.895548       4.133670       0.613743
 H       6.534760       3.239232      -1.513981
 H       4.845096       4.917690      -0.732914
 O       2.309219       1.787585       1.217541
 P      -2.339223       0.664428       0.028349
 C      -1.967584       2.494558       0.164091
 H      -2.690258       2.897369       0.884874
 C      -2.157798       3.268473      -1.154711
 H      -1.509579       2.833947      -1.921637
 H      -3.190491       3.176588      -1.507905
 C      -1.825562       4.758682      -0.979109
 H      -1.929335       5.273825      -1.943218
 H      -2.559319       5.213962      -0.297234
 C      -0.418740       4.969422      -0.407630
 H      -0.220544       6.040001      -0.266791
 H       0.326115       4.599106      -1.127595
 C      -0.256319       4.211093       0.913031
 H       0.758606       4.335635       1.309464
 H      -0.942970       4.635093       1.661277
 C      -0.556846       2.720121       0.728940
 H      -0.431764       2.194424       1.679406
 H       0.176383       2.283999       0.049319
 C      -2.383532       0.116859       1.827308
 H      -1.325343      -0.094200       2.018142
 C      -3.351515      -0.753185       4.501214
 H      -4.435492      -0.572303       4.447650
 H      -3.146396      -1.153986       5.502550
 C      -2.959229      -1.770429       3.423394
 H      -3.545820      -2.691941       3.537384
 H      -1.904220      -2.047563       3.552707
 C      -3.162228      -1.198891       2.014240
 H      -4.231874      -1.003554       1.864350
 H      -2.852869      -1.915047       1.252679
 C      -2.612231       0.574711       4.298542
 H      -1.535224       0.415465       4.452968
 H      -2.935296       1.309812       5.047319
 C      -2.830036       1.143424       2.887003
 H      -2.275869       2.081032       2.793992
 H      -3.890863       1.384195       2.751713
 C      -4.093671       0.701884      -0.645083
 H      -3.963955       1.294149      -1.561819
 C      -5.126466       1.432893       0.232009
 C      -4.639796      -0.663455      -1.102138
 C      -6.460796       1.597142      -0.510843
 H      -5.297032       0.854575       1.148162
 H      -4.753643       2.415263       0.540526
 C      -5.973079      -0.493328      -1.843771
 H      -3.905649      -1.161454      -1.740332
 H      -4.788576      -1.317379      -0.236165
 C      -7.007329       0.246289      -0.986933
 H      -7.189653       2.097102       0.140389
 H      -6.308946       2.253959      -1.380089
 H      -5.799947       0.074975      -2.770143
 H      -6.359493      -1.476456      -2.143559
 H      -7.254710      -0.370174      -0.109906
 H      -7.940210       0.388112      -1.547828
 O      -0.535955      -3.960530      -1.201053
 C      -1.562256      -3.499891      -0.688168
 O      -1.983431      -2.273658      -0.704344
 C      -2.493885      -4.424274       0.100756
 H      -3.545789      -4.168350      -0.061667
 H      -2.321204      -5.469699      -0.170500
 H      -2.287848      -4.309796       1.173095
 C       2.154908       0.754633       2.096142
 O       1.114327       0.028049       1.677255
 O       2.799171       0.605358       3.103125
 C       0.801213      -1.551476       2.373669
 O       0.769486      -2.238042       1.353266
 O       0.674681      -1.550543       3.552216

102
TSS5
SCF Energy (RM06): -2867.675982 Hartree
Rh      -1.036428      -0.842430      -1.277155
 O      -0.515573      -4.202352      -0.825359
 C      -1.312514      -3.633584      -0.070421
Rh       1.493633      -0.828376      -0.375017
 O      -1.775023      -2.424556      -0.162136
 C      -1.851373      -4.375326       1.155674
 H      -1.259057      -4.081328       2.032029
 H      -1.756688      -5.457548       1.027227
 H      -2.895241      -4.116371       1.359087
 O       1.824357       0.516916      -1.852263
 C       0.875555       1.027150      -2.540146
 O      -0.347208       0.731747      -2.462945
 C       1.294612       2.113417      -3.502769
 H       2.141152       1.775234      -4.108807
 H       1.626683       2.987793      -2.931470
 H       0.465110       2.399747      -4.151970
 C       6.329108      -1.052055       0.411835
 C       5.536024      -2.193786       0.281128
 C       4.159294      -2.060804       0.087014
 C       3.526075      -0.807620       0.022367
 C       4.332800       0.345098       0.183642
 C       5.723788       0.201518       0.363254
 H       7.403123      -1.134240       0.556476
 H       5.986067      -3.183439       0.323635
 H       3.556826      -2.955728      -0.040110
 H       6.329693       1.097328       0.479406
 C       3.836346       1.759920       0.200752
 C       3.151913       2.298324       1.299432
 C       4.149579       2.644503      -0.839561
 C       2.786870       3.634459       1.382866
 C       3.787140       3.992359      -0.786040
 H       4.683527       2.259915      -1.703284
 C       3.110623       4.492035       0.328733
 H       2.255174       3.990001       2.259788
 H       4.040542       4.651798      -1.611109
 H       2.833390       5.540455       0.381965
 O       2.851624       1.457692       2.391392
 P      -2.214138       0.503712       0.145581
 C      -1.827260       0.398893       1.988058
 H      -0.736052       0.330697       1.982534
 C      -2.204925       1.605466       2.870755
 H      -3.295670       1.709229       2.924217
 H      -1.818390       2.540594       2.458776
 C      -1.649733       1.419395       4.291400
 H      -1.915927       2.286046       4.910696
 H      -0.550466       1.389833       4.241747
 C      -2.162286       0.125087       4.931963
 H      -1.729731      -0.004241       5.932756
 H      -3.252205       0.197784       5.063801
 C      -1.838291      -1.083803       4.047999
 H      -2.261238      -1.999912       4.482083
 H      -0.751216      -1.224892       4.017189
 C      -2.366813      -0.898233       2.618880
 H      -2.096310      -1.748243       1.989773
 H      -3.464347      -0.857391       2.654701
 C      -2.184648       2.342911      -0.188181
 H      -2.842362       2.798925       0.563742
 C      -1.280270       4.801790      -1.604754
 H      -0.614009       4.385518      -2.374499
 H      -1.280375       5.891311      -1.740107
 C      -0.737213       4.432364      -0.220534
 H       0.288844       4.801419      -0.101712
 H      -1.345496       4.927108       0.551677
 C      -0.765222       2.915538       0.002240
 H      -0.089792       2.431602      -0.705501
 H      -0.374345       2.674304       0.993254
 C      -2.691634       4.239164      -1.801272
 H      -3.375364       4.729879      -1.092409
 H      -3.061040       4.472801      -2.808594
 C      -2.738188       2.720576      -1.575128
 H      -3.772091       2.379352      -1.675442
 H      -2.149296       2.212644      -2.345535
 C      -4.001473      -0.038293       0.005728
 H      -3.997826      -0.982651       0.563702
 C      -5.048482       0.889303       0.643580
 C      -4.394155      -0.404151      -1.440320
 C      -6.450433       0.263388       0.581907
 H      -5.060056       1.852482       0.116575
 H      -4.788975       1.101398       1.684979
 C      -5.791234      -1.037486      -1.484062
 H      -3.647013      -1.090709      -1.856908
 H      -4.389621       0.489680      -2.075017
 C      -6.840737      -0.114701      -0.851833
 H      -7.187124       0.956696       1.008406
 H      -6.465063      -0.640074       1.209338
 H      -5.771446      -1.991604      -0.936438
 H      -6.063929      -1.271814      -2.521364
 H      -6.924294       0.800879      -1.456179
 H      -7.828489      -0.593357      -0.863651
 C       1.975728       0.476071       2.079394
 O       1.243950       0.647455       1.072512
 O       1.977879      -0.504642       2.890544
 O       1.830250      -2.325136      -1.710751
 C       0.964110      -2.629671      -2.602793
 O      -0.143514      -2.065070      -2.783554
 C       1.342711      -3.772214      -3.515159
 H       2.424478      -3.924337      -3.544204
 H       0.962653      -3.595599      -4.525559
 H       0.867505      -4.677819      -3.122690
 C       1.334714      -2.097400       2.421115
 O       1.242045      -2.713490       3.433863
 O       1.199082      -2.185840       1.212022

102
TSS6'
SCF Energy (RM06): -2867.676246 Hartree
Rh      -1.089847      -1.393693      -0.326052
 O       0.611459      -0.323400      -2.750888
 C      -0.584489      -0.606895      -3.096063
Rh       1.323613      -0.768974      -0.900636
 O      -1.496172      -1.025046      -2.327190
 C      -0.915753      -0.416141      -4.554749
 H      -0.467316      -1.232061      -5.134435
 H      -1.996306      -0.422840      -4.710307
 H      -0.491830       0.523585      -4.919872
 O       1.544135      -2.715365      -1.520543
 C       0.598377      -3.566842      -1.418417
 O      -0.580723      -3.310204      -1.058078
 C       0.944791      -4.997179      -1.752399
 H       1.762319      -5.049808      -2.475812
 H       1.265784      -5.492620      -0.828466
 H       0.068827      -5.526182      -2.136866
 P      -2.155865       0.541224       0.411645
 C      -2.173433       2.163676      -0.551983
 H      -1.318099       2.699973      -0.125519
 C      -3.440008       3.011006      -0.288184
 H      -4.319526       2.503261      -0.694982
 H      -3.619538       3.127659       0.780934
 C      -3.338823       4.389240      -0.953858
 H      -4.248687       4.965164      -0.740870
 H      -2.497965       4.948470      -0.518118
 C      -3.131176       4.248644      -2.464311
 H      -3.056623       5.235514      -2.938702
 H      -4.007133       3.748619      -2.903291
 C      -1.872500       3.426340      -2.750461
 H      -1.739335       3.283113      -3.830650
 H      -1.000458       3.996337      -2.402112
 C      -1.896390       2.050824      -2.062863
 H      -0.931133       1.567146      -2.210761
 H      -2.649029       1.421787      -2.546047
 C      -1.675056       1.099566       2.155842
 H      -0.598045       0.916850       2.133130
 C      -1.707018       2.029541       4.995423
 H      -2.763204       2.280370       5.174226
 H      -1.169047       2.239375       5.929106
 C      -1.593524       0.546987       4.631202
 H      -2.039965      -0.076775       5.416882
 H      -0.532274       0.269937       4.571916
 C      -2.260703       0.229470       3.284376
 H      -3.340984       0.414961       3.363018
 H      -2.107746      -0.821849       3.050947
 C      -1.169671       2.903470       3.858715
 H      -0.089439       2.735239       3.747048
 H      -1.304120       3.967045       4.095045
 C      -1.866699       2.585093       2.526645
 H      -1.470013       3.250612       1.756131
 H      -2.935722       2.806614       2.632667
 C      -3.947815      -0.041144       0.405015
 H      -4.548156       0.699304       0.950497
 C      -4.114313      -1.421464       1.081182
 C      -4.477805      -0.154914      -1.043089
 C      -5.575856      -1.890888       1.058135
 H      -3.490352      -2.153797       0.545604
 H      -3.754220      -1.407374       2.108165
 C      -5.943134      -0.609218      -1.075862
 H      -4.388065       0.790174      -1.579278
 H      -3.857998      -0.877945      -1.586063
 C      -6.130489      -1.953311      -0.367629
 H      -5.651653      -2.872433       1.543780
 H      -6.184197      -1.195143       1.654927
 H      -6.567792       0.152220      -0.586037
 H      -6.282251      -0.674144      -2.117916
 H      -5.594778      -2.733636      -0.928660
 H      -7.189868      -2.240178      -0.356432
 O       0.560320      -3.715100       1.518562
 C      -0.012979      -2.811588       2.129549
 O      -0.739785      -1.846852       1.638095
 C       0.097713      -2.714274       3.651665
 H       0.681462      -1.825958       3.920533
 H      -0.889855      -2.606756       4.112621
 H       0.595717      -3.598352       4.058197
 C       1.813525      -0.009376       1.703665
 O       1.691347       0.666880       2.655482
 O       2.019095      -1.041752       1.113665
 C       5.330577       0.470910       2.742769
 C       5.740118      -0.739883       2.179100
 C       5.437698      -1.015103       0.846872
 C       4.684851      -0.120751       0.075918
 C       4.253446       1.093553       0.644192
 C       4.610234       1.381868       1.971057
 H       5.575807       0.708727       3.774221
 H       6.305931      -1.456214       2.768856
 H       5.785921      -1.933992       0.384082
 H       4.297511       2.328672       2.402006
 C       3.511082       2.128964      -0.136467
 C       2.119027       2.069881      -0.386272
 C       4.231165       3.238775      -0.603016
 C       1.514092       3.115790      -1.100538
 C       3.621950       4.269308      -1.320185
 H       5.298203       3.280664      -0.399492
 C       2.249752       4.201400      -1.568974
 H       0.449900       3.052606      -1.278036
 H       4.210481       5.111142      -1.673651
 H       1.748703       4.993020      -2.120505
 O       1.313454       1.070814       0.056802
 C       4.437967      -0.467268      -1.376438
 O       3.236003      -0.385936      -1.832424
 O       5.422400      -0.789892      -2.058829

102
TSS6
SCF Energy (RM06): -2867.686683 Hartree
Rh      -1.122235      -1.035659      -1.170445
 O       1.466299       0.453281      -2.018718
 C       0.506072       0.727247      -2.809716
Rh       1.334884      -0.921274      -0.543117
 O      -0.676929       0.288908      -2.711827
 C       0.836527       1.639104      -3.964428
 H       1.633216       2.333404      -3.687267
 H       1.191924       1.028789      -4.804447
 H      -0.049577       2.188538      -4.289556
 O       1.645381      -2.413849      -1.946224
 C       0.675587      -2.911254      -2.606460
 O      -0.517572      -2.502915      -2.572754
 C       0.993256      -4.091830      -3.492279
 H       0.347516      -4.098308      -4.374667
 H       2.043080      -4.090200      -3.796213
 H       0.797351      -5.005863      -2.919312
 C       3.836392       3.653983      -1.072196
 C       4.537607       2.820788      -1.947319
 C       4.764063       1.487571      -1.601392
 C       4.267019       0.977311      -0.399344
 C       3.566401       1.809882       0.492129
 C       3.369417       3.151185       0.144828
 H       3.664750       4.695887      -1.328664
 H       4.914932       3.208998      -2.889428
 H       5.321748       0.835269      -2.268410
 H       2.845925       3.803590       0.838018
 C       3.126037       1.281676       1.814698
 C       1.900801       0.572435       1.936076
 C       3.946230       1.454957       2.935600
 C       1.578291       0.028671       3.201351
 C       3.594769       0.937747       4.185252
 H       4.879235       2.001900       2.818918
 C       2.403654       0.216760       4.308330
 H       0.662318      -0.545286       3.288367
 H       4.244904       1.087301       5.042661
 H       2.118151      -0.207397       5.268449
 O       1.048620       0.464765       0.923349
 C       4.524582      -0.460456      -0.031048
 O       3.439109      -1.216874      -0.013096
 O       5.650097      -0.877708       0.200735
 P      -2.152947       0.645304       0.064632
 C      -1.861333       2.447472      -0.383237
 H      -2.471492       3.003441       0.339902
 C      -2.368818       2.844739      -1.784181
 H      -1.846741       2.256989      -2.543754
 H      -3.435732       2.623300      -1.883776
 C      -2.157740       4.343654      -2.047843
 H      -2.492181       4.584616      -3.065487
 H      -2.793652       4.922085      -1.361189
 C      -0.698453       4.763509      -1.847896
 H      -0.585445       5.842655      -2.015044
 H      -0.068227       4.257674      -2.593802
 C      -0.218299       4.380781      -0.445301
 H       0.837036       4.650927      -0.315389
 H      -0.787766       4.954237       0.301724
 C      -0.397391       2.880417      -0.184407
 H      -0.056033       2.625434       0.820250
 H       0.251109       2.312591      -0.854340
 C      -1.965213       0.600238       1.927534
 H      -0.897612       0.376745       2.010486
 C      -2.605594       0.600387       4.832728
 H      -3.682750       0.824275       4.849890
 H      -2.287937       0.491379       5.878006
 C      -2.378900      -0.704394       4.061657
 H      -2.964038      -1.519220       4.508627
 H      -1.322046      -0.995237       4.141622
 C      -2.751895      -0.553045       2.580658
 H      -3.827792      -0.349171       2.512592
 H      -2.551831      -1.477384       2.039151
 C      -1.861382       1.764638       4.169826
 H      -0.778267       1.593417       4.247788
 H      -2.072709       2.703391       4.698605
 C      -2.231362       1.916080       2.685248
 H      -1.649748       2.740055       2.264129
 H      -3.289979       2.192957       2.599671
 C      -3.960152       0.441127      -0.397807
 H      -3.966248       0.747325      -1.452435
 C      -4.941614       1.358738       0.353368
 C      -4.439510      -1.023881      -0.391966
 C      -6.361971       1.229654      -0.216024
 H      -4.955735       1.089141       1.415849
 H      -4.613081       2.402170       0.295993
 C      -5.862631      -1.134043      -0.956146
 H      -3.752457      -1.638201      -0.986177
 H      -4.416762      -1.429073       0.624433
 C      -6.841177      -0.226542      -0.201185
 H      -7.050095       1.865654       0.355709
 H      -6.370011       1.602626      -1.250825
 H      -5.852041      -0.846900      -2.018272
 H      -6.198313      -2.178321      -0.913102
 H      -6.920094      -0.569467       0.841132
 H      -7.845659      -0.302147      -0.636992
 O      -0.515202      -4.285737      -0.314689
 C      -1.070689      -3.565577       0.517660
 O      -1.508081      -2.349161       0.359439
 C      -1.327305      -4.073318       1.937620
 H      -0.729204      -3.488217       2.645843
 H      -2.379883      -3.944924       2.213762
 H      -1.054554      -5.128339       2.026128
 C       2.837108      -2.393917       1.332575
 O       3.711821      -2.781701       2.021499
 O       1.658108      -2.379711       1.032267

99
TSS7
SCF Energy (RM06): -2679.137153 Hartree
Rh      -1.981469      -0.895122      -0.062255
Rh       0.148704      -2.097006      -0.564967
 P      -1.421781       1.287129       0.365220
 O      -1.009757      -3.815304      -0.872442
 C      -2.267950      -3.799511      -0.702622
 O      -2.122452      -0.530551      -2.102345
 C      -1.202175      -0.943376      -2.881894
 O      -2.940046      -2.776431      -0.375692
 C      -3.010170      -5.106126      -0.868055
 H      -2.441466      -5.806002      -1.484732
 H      -3.996122      -4.934185      -1.308620
 H      -3.157510      -5.556777       0.121540
 O      -0.154886      -1.582387      -2.549125
 C      -1.382379      -0.664614      -4.355927
 H      -1.784050      -1.562450      -4.842305
 H      -0.419327      -0.434281      -4.819047
 H      -2.081930       0.158916      -4.514222
 C      -3.116016       2.000998       0.735943
 H      -2.977853       3.027932       1.094836
 C      -3.801842       1.180058       1.847270
 H      -3.926095       0.146165       1.494222
 H      -3.169788       1.124819       2.739761
 C      -5.175898       1.759645       2.203326
 H      -5.644701       1.149856       2.986295
 H      -5.045786       2.769025       2.620683
 C      -6.080472       1.832234       0.968057
 H      -7.046651       2.284539       1.225610
 H      -6.290728       0.810764       0.617281
 C      -5.406628       2.622133      -0.159338
 H      -6.039809       2.624980      -1.055880
 H      -5.293379       3.670909       0.152085
 C      -4.023041       2.054899      -0.508246
 H      -3.570021       2.669632      -1.292415
 H      -4.132422       1.042634      -0.920262
 C      -0.843304       2.308661      -1.075575
 H      -1.644425       2.115166      -1.800411
 C       0.668028       4.086097      -2.885688
 H       1.567939       4.332857      -2.303464
 H       0.761453       4.604486      -3.849009
 C       0.618298       2.567237      -3.090203
 H       1.526238       2.222128      -3.595834
 H      -0.229471       2.312829      -3.744285
 C       0.457807       1.840096      -1.748763
 H       1.316285       2.069771      -1.110563
 H       0.466490       0.759100      -1.878209
 C      -0.573665       4.586350      -2.136066
 H      -1.458612       4.450299      -2.775066
 H      -0.492021       5.662378      -1.934248
 C      -0.795956       3.826210      -0.818482
 H      -1.718899       4.177131      -0.344212
 H       0.024882       4.047807      -0.124943
 C      -0.422001       1.647687       1.906226
 H      -0.648400       0.778518       2.537235
 C      -0.817638       2.912054       2.694740
 C       1.094666       1.651636       1.640420
 C      -0.032298       2.984308       4.014340
 H      -0.604548       3.803435       2.091576
 H      -1.887361       2.926105       2.920224
 C       1.874454       1.705257       2.959782
 H       1.384218       0.777941       1.054273
 H       1.348656       2.539144       1.046063
 C       1.483304       2.932612       3.789730
 H      -0.308355       3.897921       4.556857
 H      -0.332116       2.136975       4.648773
 H       1.669584       0.790844       3.537296
 H       2.951829       1.708789       2.753041
 H       1.798609       3.840270       3.253900
 H       2.010001       2.934392       4.753040
 O       0.268734      -2.521548       1.459662
 C      -0.620722      -2.077060       2.249957
 O      -1.663144      -1.419104       1.926975
 C      -0.399163      -2.314765       3.724899
 H       0.146518      -3.247016       3.890370
 H      -1.349270      -2.332011       4.264266
 H       0.206798      -1.490148       4.121720
 C       3.839630      -2.345697       1.601579
 C       3.670411      -1.372355       0.614549
 C       4.374804      -0.149602       0.691460
 C       5.230570       0.057374       1.788976
 C       5.378502      -0.909993       2.781935
 C       4.690742      -2.123646       2.685470
 H       3.277271      -3.269432       1.513936
 H       5.805141       0.976996       1.851886
 H       6.045609      -0.723964       3.619775
 H       4.816713      -2.888193       3.447813
 C       4.256886       0.821678      -0.404078
 C       4.567380       2.181471      -0.256559
 C       3.879338       0.321507      -1.692257
 C       4.574731       3.053440      -1.345775
 H       4.804247       2.564883       0.733000
 C       3.948317       1.209516      -2.792252
 C       4.285494       2.549025      -2.621347
 H       4.811312       4.104517      -1.206128
 H       3.698422       0.820282      -3.776064
 H       4.302658       3.211146      -3.484336
 O       3.502192      -0.926099      -1.859124
 C       2.601066      -1.564579      -0.429755
 O       2.236459      -2.769826      -0.764979
 O       1.584486      -0.707267      -0.299315

102
TSS8
SCF Energy (RM06): -2867.699473 Hartree
Rh       1.815671      -1.268250       0.148220
 O      -0.814423      -2.088430       1.669237
 C       0.098710      -1.714677       2.467984
Rh      -0.538092      -1.879508      -0.370486
 O       1.277819      -1.346557       2.152912
 C      -0.266600      -1.664974       3.932212
 H      -0.931351      -2.493505       4.190826
 H       0.625218      -1.685734       4.562593
 H      -0.808148      -0.729335       4.121167
 P       1.923686       1.028327       0.202255
 O      -0.053182      -1.644854      -2.375298
 C       1.156812      -1.434258      -2.700207
 O       2.141486      -1.275111      -1.905038
 C       1.467427      -1.393783      -4.178371
 H       0.605453      -1.027973      -4.741419
 H       2.339703      -0.765828      -4.374481
 H       1.692246      -2.411452      -4.522233
 C       3.760947       1.249000       0.513065
 H       3.941892       2.309991       0.722320
 C       4.187426       0.427138       1.747338
 H       3.987839      -0.636600       1.550291
 H       3.584730       0.693883       2.621751
 C       5.678515       0.610397       2.053743
 H       5.955853       0.003973       2.925479
 H       5.865239       1.660346       2.323419
 C       6.541267       0.235117       0.843725
 H       7.603126       0.406390       1.061745
 H       6.427241      -0.840446       0.641604
 C       6.117758       1.027608      -0.397849
 H       6.708404       0.717621      -1.269524
 H       6.329316       2.094567      -0.234656
 C       4.622545       0.856629      -0.702204
 H       4.361140       1.465012      -1.573807
 H       4.417305      -0.187672      -0.970865
 C       1.652551       1.965077      -1.382665
 H       2.332661       1.436496      -2.063489
 C       0.683514       3.892002      -3.407066
 H      -0.065596       4.477644      -2.853661
 H       0.709296       4.293974      -4.428356
 C       0.249705       2.421394      -3.414247
 H      -0.748004       2.322506      -3.858032
 H       0.938020       1.838819      -4.045193
 C       0.247002       1.840697      -1.994542
 H      -0.474286       2.393502      -1.385942
 H      -0.092561       0.806430      -1.987009
 C       2.053430       4.061701      -2.737658
 H       2.820019       3.573309      -3.357178
 H       2.322989       5.124354      -2.680506
 C       2.085355       3.442117      -1.331656
 H       3.089763       3.546683      -0.907623
 H       1.401388       3.994195      -0.674982
 C       1.111179       1.887980       1.654642
 H       1.079532       1.085849       2.403544
 C       1.888684       3.069873       2.267737
 C      -0.341393       2.310647       1.365071
 C       1.197224       3.553599       3.552279
 H       1.936937       3.894111       1.545223
 H       2.918838       2.792442       2.505992
 C      -1.033930       2.782064       2.649821
 H      -0.891010       1.487702       0.903289
 H      -0.333635       3.141252       0.647310
 C      -0.267657       3.933156       3.309978
 H       1.750206       4.405364       3.969378
 H       1.243177       2.749063       4.301240
 H      -1.108056       1.937470       3.351685
 H      -2.061478       3.089409       2.423003
 H      -0.306261       4.811886       2.649019
 H      -0.745644       4.226083       4.254000
 C      -4.750182       0.823950       3.168162
 C      -4.358620      -0.516271       3.063410
 C      -3.762905      -0.974494       1.888697
 C      -3.546410      -0.105372       0.819236
 C      -3.936405       1.245039       0.915480
 C      -4.549420       1.693796       2.099039
 H      -5.221818       1.186699       4.077703
 H      -4.522376      -1.198981       3.893461
 H      -3.438656      -2.003529       1.793581
 H      -4.882015       2.724450       2.179169
 C      -3.708248       2.111120      -0.249421
 C      -3.458069       1.482278      -1.493429
 C      -3.754712       3.513554      -0.208170
 C      -3.341730       2.250238      -2.659027
 C      -3.601423       4.278940      -1.363282
 H      -3.907948       4.012187       0.744486
 C      -3.412555       3.640788      -2.594952
 H      -3.172283       1.739274      -3.602110
 H      -3.634610       5.363104      -1.305298
 H      -3.302091       4.226469      -3.503750
 O      -3.356148       0.139382      -1.592018
 C      -2.745093      -0.538983      -0.399995
 O      -1.452672      -0.097388      -0.273108
 O      -2.721604      -1.874348      -0.667702
 O       0.112326      -3.874217      -0.507542
 C       1.295889      -4.188163      -0.178513
 O       2.184755      -3.364895       0.197810
 C       1.686947      -5.645604      -0.273760
 H       2.217396      -5.809475      -1.220230
 H       2.365599      -5.914246       0.540697
 H       0.805747      -6.291013      -0.254301
 C      -4.306651      -3.009460      -0.782627
 O      -3.815665      -4.085464      -0.927181
 O      -5.242701      -2.279578      -0.683705

102
TSS9
SCF Energy (RM06): -2867.687704 Hartree
Rh       1.498479      -0.427064       1.477839
Rh      -0.906128      -0.770823       0.854892
 O      -1.260330      -1.348499       2.754290
 C      -0.317433      -1.439855       3.613112
 O       0.935107       1.446789       2.161806
 C      -0.270211       1.831928       2.008682
 O       0.894467      -1.184591       3.379881
 C      -0.722121      -1.848138       5.006907
 H      -1.623095      -2.465638       4.988555
 H      -0.937146      -0.942216       5.587405
 H       0.093398      -2.383923       5.498709
 O      -1.208460       1.173662       1.458802
 C      -0.633536       3.192383       2.549349
 H       0.227486       3.864165       2.524016
 H      -0.952519       3.082019       3.593667
 H      -1.465443       3.614170       1.981309
 O      -0.398990      -2.715873       0.364945
 C       0.805903      -3.102766       0.497990
 O       1.785739      -2.400711       0.907578
 C       1.108471      -4.523352       0.088780
 H       1.280886      -4.546210      -0.994288
 H       0.260814      -5.176543       0.310913
 H       2.008273      -4.887646       0.589490
 C      -5.630251      -2.382950      -1.145038
 C      -4.923268      -1.225506      -0.798204
 C      -5.610281      -0.005264      -0.580474
 C      -7.013944      -0.027921      -0.703071
 C      -7.716039      -1.193390      -1.008830
 C      -7.021748      -2.382204      -1.242400
 H      -5.071225      -3.297139      -1.325712
 H      -7.560047       0.902929      -0.575996
 H      -8.800022      -1.165582      -1.087659
 H      -7.554014      -3.293945      -1.500323
 C      -4.933034       1.280301      -0.295338
 C      -5.487517       2.164552       0.640651
 C      -3.755883       1.667757      -1.056252
 C      -4.952537       3.432497       0.888431
 H      -6.361141       1.840373       1.205003
 C      -3.255964       2.987368      -0.788720
 C      -3.829810       3.836525       0.147858
 H      -5.401169       4.087699       1.630432
 H      -2.385202       3.304096      -1.358622
 H      -3.401179       4.825495       0.309227
 O      -3.229960       0.908124      -1.940840
 C      -3.436303      -1.367216      -0.609010
 O      -3.000412      -0.947622       0.520416
 O      -2.756413      -1.951020      -1.487965
 P       2.543337       0.417808      -0.397139
 C       2.211179       2.174723      -0.963963
 H       2.862547       2.307381      -1.837112
 C       2.619944       3.241111       0.073100
 H       2.056421       3.085120       0.996935
 H       3.680858       3.145262       0.323076
 C       2.370353       4.661641      -0.456140
 H       2.628514       5.388693       0.324669
 H       3.045340       4.853479      -1.303203
 C       0.923390       4.858387      -0.918171
 H       0.784756       5.871183      -1.317653
 H       0.246447       4.758467      -0.057170
 C       0.553696       3.809262      -1.969106
 H      -0.488120       3.932694      -2.289143
 H       1.178875       3.952872      -2.862876
 C       0.759266       2.388714      -1.429658
 H       0.494765       1.664135      -2.202932
 H       0.070880       2.212828      -0.598009
 C       2.430458      -0.628491      -1.950204
 H       1.375482      -0.920475      -1.957050
 C       3.140834      -2.164227      -4.392832
 H       4.218355      -1.978306      -4.512148
 H       2.837989      -2.818638      -5.220219
 C       2.900522      -2.854764      -3.046011
 H       3.488593      -3.779143      -2.978459
 H       1.842225      -3.143946      -2.966003
 C       3.256024      -1.929064      -1.874595
 H       4.323691      -1.685509      -1.926986
 H       3.084126      -2.438981      -0.926660
 C       2.388660      -0.831286      -4.467555
 H       1.306387      -1.024347      -4.464938
 H       2.616714      -0.315235      -5.408944
 C       2.722423       0.089410      -3.283190
 H       2.137824       1.007470      -3.378133
 H       3.780722       0.375795      -3.322616
 C       4.320783       0.516508       0.176857
 H       4.274952       1.317930       0.926078
 C       5.342363       0.940166      -0.892934
 C       4.789613      -0.739190       0.938852
 C       6.726438       1.158104      -0.264037
 H       5.412305       0.161179      -1.661213
 H       5.015453       1.856058      -1.397008
 C       6.172877      -0.504707       1.560839
 H       4.062112      -0.993335       1.721283
 H       4.836954      -1.599704       0.264479
 C       7.199207      -0.083521       0.501726
 H       7.449967       1.424636      -1.045003
 H       6.675209       2.012228       0.426972
 H       6.095535       0.284129       2.323648
 H       6.506370      -1.414496       2.076088
 H       7.344269      -0.911240      -0.208060
 H       8.173060       0.107015       0.970333
 C      -1.255112      -0.521586      -2.186739
 O      -1.365130      -0.662634      -3.342155
 O      -0.701689      -0.227012      -1.167750

