     27
1-singlet
  C      -0.60290        1.29113       -0.10990
  N       0.64837        0.89604       -0.06565
  C      -1.43703        0.02316        0.04572
  C       0.95169       -0.56445        0.09628
  C      -0.44842       -1.11141        0.42641
  C      -2.50036        0.24107        1.12794
  C      -2.12847       -0.23770       -1.30333
  C       1.94758       -0.79386        1.23551
  C       1.50900       -1.13267       -1.21493
  H      -0.51767       -1.32633        1.49917
  H      -0.65019       -2.04804       -0.10411
  H      -2.03667        0.48253        2.09137
  H      -3.10963       -0.66199        1.26005
  H      -3.15986        1.07110        0.85625
  H      -1.40152       -0.41561       -2.10369
  H      -2.73825        0.62373       -1.59285
  H      -2.77826       -1.11864       -1.23432
  H       2.03555       -1.86688        1.43636
  H       1.60677       -0.30151        2.15274
  H       2.94775       -0.42045        0.98920
  H       0.81430       -0.96330       -2.04300
  H       1.66728       -2.21175       -1.11471
  H       2.47222       -0.68105       -1.47642
  C       1.74948        1.83749       -0.20758
  H       2.40124        1.55664       -1.04189
  H       1.31407        2.81727       -0.39817
  H       2.35093        1.87546        0.70678
     27
1-triplet
  C      -0.50843        1.19303       -0.20232
  N       0.78827        0.92274        0.21943
  C      -1.48258        0.07653        0.01949
  C       0.95781       -0.54792        0.10728
  C      -0.47278       -1.03763        0.45259
  C      -2.48889        0.37161        1.14610
  C      -2.25003       -0.30047       -1.25842
  C       1.97615       -1.04683        1.13178
  C       1.37553       -0.97141       -1.30885
  H      -0.54578       -1.18516        1.53567
  H      -0.69400       -1.99590       -0.02942
  H      -1.96727        0.67596        2.05921
  H      -3.09527       -0.51558        1.37038
  H      -3.16785        1.18088        0.85584
  H      -1.56899       -0.57827       -2.06859
  H      -2.85838        0.54237       -1.60405
  H      -2.92154       -1.14735       -1.06886
  H       1.98128       -2.14250        1.15387
  H       1.72382       -0.67675        2.13019
  H       2.99211       -0.71788        0.88559
  H       0.69774       -0.54746       -2.05680
  H       1.35955       -2.06262       -1.40360
  H       2.39157       -0.63200       -1.53991
  C       1.85200        1.79900       -0.21965
  H       2.01123        1.77919       -1.30986
  H       1.60415        2.82446        0.06904
  H       2.78713        1.52403        0.27725
     34
2-singlet
  C      -0.52575       -1.24170       -0.79285
  N      -1.68405       -0.71632       -0.45909
  C       0.54273       -0.36110       -0.14941
  C      -1.70780        0.53574        0.39253
  C      -0.21035        0.65868        0.76449
  C       1.51735       -1.26404        0.64737
  C       1.32934        0.32918       -1.29854
  C      -2.60101        0.34303        1.62756
  C      -2.20491        1.73004       -0.44137
  H      -0.06769        0.40391        1.82133
  H       0.13961        1.68877        0.63986
  H       0.98283       -1.72705        1.48792
  H       1.82920       -2.08595       -0.01027
  H       0.66767        1.01897       -1.83952
  H       1.62032       -0.44618       -2.01937
  H      -2.50016        1.20480        2.29729
  H      -2.30921       -0.55415        2.18505
  H      -3.66098        0.25707        1.36246
  H      -1.58427        1.87426       -1.33190
  H      -2.16146        2.64764        0.15652
  H      -3.24365        1.59894       -0.76524
  C      -2.94466       -1.29474       -0.92392
  H      -3.52287       -0.56723       -1.50498
  H      -2.69331       -2.14726       -1.55387
  H      -3.55876       -1.63003       -0.08059
  C       2.58218        1.07467       -0.81131
  H       3.11531        1.49828       -1.67254
  H       2.28853        1.92766       -0.18175
  C       2.75791       -0.51225        1.15241
  H       3.41919       -1.20583        1.68804
  H       2.46015        0.25596        1.88187
  C       3.51193        0.15414       -0.00742
  H       4.37551        0.71810        0.36840
  H       3.91063       -0.62629       -0.67234
     34
2-triplet
  C      -0.60484       -0.51796       -1.32545
  N      -1.87275       -0.48374       -0.78290
  C       0.53168       -0.15819       -0.39914
  C      -1.76900        0.53150        0.30941
  C      -0.29940        0.38926        0.80625
  C       1.36227       -1.40196       -0.00204
  C       1.47573        0.89693       -1.01490
  C      -2.76964        0.30019        1.43890
  C      -2.01521        1.91131       -0.31236
  H      -0.26269       -0.32846        1.63543
  H       0.08505        1.34124        1.18769
  H       0.70404       -2.14229        0.46964
  H       1.75079       -1.86479       -0.91952
  H       0.90961        1.80547       -1.24960
  H       1.84691        0.50433       -1.97141
  H      -2.62343        1.06834        2.20591
  H      -2.63688       -0.67549        1.91654
  H      -3.80173        0.37785        1.08017
  H      -1.34390        2.08015       -1.15923
  H      -1.85305        2.70477        0.42634
  H      -3.04349        1.97992       -0.68178
  C      -2.50996       -1.77031       -0.51596
  H      -3.56249       -1.63018       -0.25392
  H      -2.46634       -2.36305       -1.43268
  H      -2.01748       -2.34475        0.28592
  C       2.66779        1.23523       -0.11368
  H       3.32181        1.95335       -0.62233
  H       2.31253        1.73247        0.80002
  C       2.53537       -1.05848        0.92078
  H       3.09738       -1.96829        1.16330
  H       2.15281       -0.66287        1.87277
  C       3.45417       -0.01900        0.27495
  H       4.27582        0.24055        0.95284
  H       3.91017       -0.45325       -0.62637
     52
3-singlet
  C      -1.31404        0.12394       -1.02956
  N      -0.59422        0.08129        0.06767
  C      -2.75927        0.26079       -0.57176
  C      -1.29613        0.16496        1.41241
  C      -2.71015        0.55681        0.95131
  C      -3.43631        1.39193       -1.35265
  C      -3.45846       -1.07304       -0.88640
  C      -0.65917        1.21089        2.33064
  C      -1.26327       -1.18919        2.13131
  H      -2.87285        1.62630        1.12838
  H      -3.47915        0.01517        1.51197
  H      -2.91465        2.34333       -1.19552
  H      -4.47742        1.51679       -1.02972
  H      -3.42581        1.17778       -2.42577
  H      -3.00679       -1.90724       -0.33770
  H      -3.38571       -1.29992       -1.95453
  H      -4.51872       -1.02119       -0.61111
  H      -1.19676        1.22259        3.28465
  H      -0.71535        2.21673        1.90753
  H       0.39059        0.97758        2.53706
  H      -1.79956       -1.96212        1.57471
  H      -1.74431       -1.08984        3.11009
  H      -0.23381       -1.52506        2.29529
  C       0.83871       -0.06329        0.00522
  C       1.40325       -1.34781       -0.04506
  C       1.63054        1.09544       -0.04892
  C       2.79553       -1.45066       -0.02459
  C       3.01741        0.94269       -0.02982
  C       3.59762       -0.31825        0.01155
  H       3.26008       -2.43141       -0.05985
  H       3.65406        1.82146       -0.06871
  H       4.67893       -0.41852        0.03306
  C       1.01554        2.46619       -0.28459
  H      -0.03812        2.42172       -0.00280
  C       1.66677        3.58300        0.53521
  H       2.69981        3.77263        0.22302
  H       1.11232        4.51820        0.40029
  H       1.67577        3.34075        1.60364
  C       1.04215        2.76833       -1.79101
  H       0.48955        1.99439       -2.33397
  H       0.57814        3.74027       -1.99634
  H       2.07148        2.79298       -2.16769
  C       0.55122       -2.58386       -0.28628
  H      -0.47299       -2.35683        0.00987
  C       0.50903       -2.86840       -1.79590
  H       0.09591       -2.00235       -2.32327
  H       1.51400       -3.07085       -2.18471
  H      -0.12198       -3.74051       -2.00439
  C       0.99904       -3.81080        0.51239
  H       1.06758       -3.59057        1.58350
  H       0.28017       -4.62622        0.37700
  H       1.97496       -4.18318        0.18135
     52
3-triplet
  C      -1.25875       -0.62360       -1.07233
  N      -0.32021       -0.54386       -0.05994
  C      -2.66282       -0.93997       -0.63730
  C      -0.91501       -1.12846        1.17369
  C      -2.44077       -0.97407        0.90761
  C      -3.69113        0.13385       -1.03287
  C      -3.14438       -2.29773       -1.18347
  C      -0.47741       -0.37246        2.42614
  C      -0.53171       -2.60970        1.31752
  H      -2.78539       -0.02780        1.34078
  H      -3.01462       -1.77826        1.38051
  H      -3.40664        1.12025       -0.65495
  H      -4.68198       -0.11450       -0.63213
  H      -3.77585        0.20184       -2.12288
  H      -2.46868       -3.10957       -0.90000
  H      -3.19512       -2.27167       -2.27720
  H      -4.14554       -2.53464       -0.80145
  H      -0.95565       -0.81868        3.30484
  H      -0.75945        0.68335        2.38259
  H       0.60768       -0.43025        2.56172
  H      -0.71273       -3.15314        0.38579
  H      -1.12136       -3.08014        2.11285
  H       0.52578       -2.71856        1.57531
  C       0.78485        0.36015       -0.09329
  C       2.08276       -0.16220       -0.24878
  C       0.58165        1.75417       -0.00007
  C       3.16723        0.71785       -0.26243
  C       1.69211        2.59660       -0.04049
  C       2.97911        2.08727       -0.15744
  H       4.17380        0.32259       -0.37301
  H       1.55017        3.67175        0.02431
  H       3.83194        2.75974       -0.17649
  C      -0.80810        2.35982        0.09649
  H      -1.49830        1.56106        0.37463
  C      -0.91772        3.44739        1.17193
  H      -0.34656        4.34464        0.90877
  H      -1.96362        3.75184        1.29076
  H      -0.55200        3.09074        2.14098
  C      -1.25280        2.88983       -1.27365
  H      -1.25079        2.08412       -2.01517
  H      -2.26582        3.30612       -1.21988
  H      -0.57810        3.68063       -1.62239
  C       2.33285       -1.64725       -0.44206
  H       1.35955       -2.14169       -0.44915
  C       2.99067       -1.92789       -1.80012
  H       2.38127       -1.52824       -2.61687
  H       3.98681       -1.47523       -1.86895
  H       3.10384       -3.00741       -1.95249
  C       3.16520       -2.23435        0.70495
  H       2.70749       -2.02539        1.67834
  H       3.25980       -3.32094        0.59663
  H       4.17655       -1.81100        0.71978
     23
4-singlet
  C       0.21452       -1.16148       -0.44951
  N      -0.93978       -0.70989       -0.05827
  C       1.21135       -0.08312       -0.03462
  C       0.40429        0.85294        0.90663
  C       2.40272       -0.71740        0.68849
  C       1.69532        0.63092       -1.30781
  C      -1.70627        1.56190       -0.13491
  H       0.63460        0.63406        1.95580
  H       0.60432        1.91436        0.72979
  H       2.07386       -1.28521        1.56574
  H       3.10676        0.05422        1.02483
  H       2.93262       -1.40500        0.02247
  H       0.86931        1.12094       -1.83456
  H       2.15302       -0.08587       -1.99664
  H       2.44011        1.39576       -1.05626
  H      -1.25339        1.72769       -1.12556
  H      -1.69714        2.50210        0.42193
  H      -2.75294        1.27527       -0.27130
  C      -2.20336       -1.41352       -0.17831
  H      -2.87511       -0.90288       -0.87595
  H      -1.98476       -2.41116       -0.55478
  H      -2.68135       -1.46435        0.80380
  N      -1.01469        0.55399        0.66555
     23
4-triplet
  C       0.09143       -0.54006       -1.01898
  N      -1.20458       -0.45912       -0.53622
  C       1.16228       -0.07847       -0.05786
  C       0.21988        0.44514        1.06963
  C       2.04889       -1.23040        0.44378
  C       2.04498        1.02864       -0.65480
  C      -1.51314        1.82629       -0.01537
  H       0.21731       -0.25192        1.91560
  H       0.52198        1.42727        1.44474
  H       1.44237       -2.04261        0.85836
  H       2.73493       -0.87986        1.22552
  H       2.65066       -1.63960       -0.37451
  H       1.44485        1.88002       -0.98978
  H       2.60324        0.65059       -1.51798
  H       2.76872        1.38775        0.08733
  H      -0.85949        2.15934       -0.83674
  H      -1.46884        2.55911        0.79628
  H      -2.53858        1.78048       -0.38920
  C      -1.86585       -1.68960       -0.10956
  H      -1.85652       -2.39120       -0.94783
  H      -1.36743       -2.15824        0.75268
  H      -2.90101       -1.46433        0.15728
  N      -1.15586        0.51825        0.51867
     18
5-singlet
  C      -0.59622       -1.22492        0.10604
  N       0.63876       -0.71280        0.01493
  C      -1.42589       -0.04394        0.01190
  C      -0.62697        1.05568       -0.15024
  C      -2.92446       -0.05745        0.05487
  C       1.82120        1.46463        0.16964
  H      -0.86691        2.10734       -0.24746
  H      -3.34131       -0.55990       -0.82538
  H      -3.33935        0.95596        0.09260
  H      -3.27859       -0.60557        0.93425
  H       2.00689        1.43191        1.25076
  H       1.62233        2.49705       -0.12455
  H       2.71533        1.12650       -0.36047
  C       1.87526       -1.46107       -0.05286
  H       2.56791       -1.16751        0.74387
  H       1.59665       -2.50515        0.07635
  H       2.36348       -1.32862       -1.02449
  N       0.67780        0.66286       -0.20802
     18
5-triplet
  C      -0.49935       -0.98459        0.56404
  N       0.84421       -0.65099        0.37306
  C      -1.37940       -0.05374        0.02583
  C      -0.56447        0.94168       -0.47976
  C      -2.87657       -0.08748        0.01887
  C       1.63933        1.60979        0.32304
  H      -0.83487        1.88538       -0.93392
  H      -3.25229       -0.91050       -0.59855
  H      -3.28401        0.84637       -0.37884
  H      -3.26956       -0.22706        1.03088
  H       1.30484        1.81949        1.34857
  H       1.60078        2.53040       -0.26728
  H       2.67362        1.25643        0.34652
  C       1.66024       -1.63473       -0.33527
  H       1.66033       -2.56047        0.24613
  H       1.27963       -1.83424       -1.34635
  H       2.68687       -1.26464       -0.40220
  N       0.80663        0.61002       -0.33670
     30
6-singlet
  C      -0.65076        1.21031       -0.03290
  C       1.29649       -0.43438        0.00116
  C       0.28692       -1.48028        0.48901
  H       0.14976       -1.35622        1.57104
  H       0.72162       -2.47586        0.34010
  C      -1.05389       -1.35492       -0.21630
  H      -1.75024       -2.11874        0.15290
  H      -0.92821       -1.54953       -1.28906
  C      -1.63776        0.05340       -0.00839
  N       0.63255        0.91737       -0.00478
  C       1.55357        2.06000       -0.02662
  H       2.30554        1.94804       -0.81500
  H       0.94795        2.94373       -0.21649
  H       2.06836        2.16938        0.93309
  C       2.49271       -0.44038        0.96161
  H       2.86879       -1.46503        1.05487
  H       3.31994        0.18270        0.60906
  H       2.19633       -0.09786        1.95897
  C       1.77449       -0.75547       -1.42293
  H       2.23564       -1.74910       -1.44852
  H       0.94362       -0.74101       -2.13378
  H       2.52285       -0.03459       -1.76713
  C      -2.67979        0.34764       -1.09877
  H      -3.13865        1.32755       -0.93820
  H      -2.21693        0.35186       -2.09282
  H      -3.46502       -0.41956       -1.09400
  C      -2.32993        0.15032        1.36673
  H      -1.64671       -0.10192        2.18585
  H      -2.69376        1.16759        1.53848
  H      -3.18098       -0.54058        1.40845
     30
6-triplet
  C      -0.57569        0.92607       -0.54614
  C       1.32813       -0.42619        0.01456
  C       0.31100       -1.40739        0.64253
  H       0.24080       -1.17607        1.71284
  H       0.71336       -2.42505        0.56561
  C      -1.08682       -1.36180        0.01689
  H      -1.76120       -2.02435        0.57658
  H      -1.04344       -1.74782       -1.00887
  C      -1.68871        0.07294       -0.02635
  N       0.67391        0.90999        0.04173
  C       1.49375        2.09134       -0.15763
  H       2.00347        2.10295       -1.13383
  H       0.84476        2.96885       -0.10535
  H       2.24778        2.17487        0.62995
  C       2.58455       -0.40929        0.88965
  H       2.95498       -1.43209        1.01678
  H       3.39152        0.17894        0.44047
  H       2.36130        0.00026        1.88086
  C       1.69733       -0.83793       -1.41903
  H       2.12746       -1.84560       -1.43543
  H       0.81619       -0.81933       -2.06704
  H       2.43924       -0.15053       -1.84095
  C      -2.88997        0.09724       -0.97622
  H      -3.33110        1.09891       -1.02110
  H      -2.59119       -0.18720       -1.99078
  H      -3.66386       -0.60045       -0.63389
  C      -2.12993        0.52117        1.38173
  H      -1.27960        0.55149        2.06986
  H      -2.56311        1.52631        1.34178
  H      -2.88660       -0.16101        1.79039
     23
7-singlet
  C       0.83327        1.25509        0.02918
  N      -0.46239        0.88760       -0.07823
  C      -0.71568       -0.57114       -0.00809
  C       0.71729       -1.09406       -0.22532
  C      -1.68144       -1.04080       -1.09530
  C      -1.23278       -0.95254        1.38612
  H       0.87604       -1.44363       -1.25792
  H       0.96901       -1.91880        0.45232
  H      -1.73977       -2.13488       -1.10536
  H      -1.34633       -0.70186       -2.08095
  H      -2.69279       -0.65743       -0.92171
  H      -0.52458       -0.62498        2.15410
  H      -1.35727       -2.03851        1.46469
  H      -2.20390       -0.48984        1.59110
  C      -1.54071        1.84422       -0.02803
  H      -2.14941        1.73412        0.87964
  H      -1.09354        2.83860       -0.03013
  H      -2.20215        1.74925       -0.89819
  N       1.52311        0.09210        0.04096
  C       2.95869        0.02418       -0.03163
  H       3.29594       -0.32676       -1.01831
  H       3.35229        1.02654        0.14189
  H       3.35953       -0.65935        0.72813
     23
7-triplet
  C       0.72871        1.20155       -0.52748
  N      -0.38741        0.88216        0.26518
  C      -0.63525       -0.56827        0.00757
  C       0.71372       -1.00626       -0.66944
  C      -1.79857       -0.80979       -0.95896
  C      -0.88161       -1.27689        1.34000
  H       0.53819       -1.27546       -1.71589
  H       1.16342       -1.86709       -0.16405
  H      -1.85378       -1.87244       -1.22136
  H      -1.65456       -0.23767       -1.88229
  H      -2.76024       -0.52593       -0.51792
  H      -0.03317       -1.12993        2.01479
  H      -1.02728       -2.35282        1.18630
  H      -1.77935       -0.88413        1.83137
  C      -1.50728        1.79461        0.29817
  H      -1.15207        2.77226        0.63563
  H      -2.00145        1.92590       -0.67766
  H      -2.24939        1.43821        1.01973
  N       1.62563        0.15184       -0.60998
  C       2.62403        0.08789        0.46252
  H       3.27102       -0.78244        0.31159
  H       3.24388        0.98628        0.41683
  H       2.16471        0.03033        1.46224
     32
1-(H)(CH3)
  N      -0.77593        0.51914       -0.66212
  C       1.35273       -0.39906       -0.12187
  C      -1.10655       -0.63232        0.18077
  C       0.20890       -1.42548        0.10876
  C       2.18768       -0.81551       -1.34063
  C       2.27353       -0.32637        1.10272
  C      -2.26327       -1.42710       -0.43541
  C      -1.46916       -0.28401        1.64025
  H       0.16111       -2.12292       -0.73509
  H       0.36857       -2.02305        1.01345
  H       1.56019       -0.85012       -2.23858
  H       2.62844       -1.80912       -1.19391
  H       3.00549       -0.10714       -1.52132
  H       1.72916       -0.06534        2.01619
  H       3.07690        0.40636        0.96644
  H       2.74349       -1.30295        1.26726
  H      -2.35748       -2.40132        0.05721
  H      -2.08006       -1.58824       -1.50250
  H      -3.22248       -0.90917       -0.32059
  H      -0.62389        0.15158        2.18053
  H      -1.77526       -1.18764        2.17982
  H      -2.30279        0.42610        1.68293
  C      -1.75723        1.56137       -0.82974
  H      -1.97855        2.14269        0.08321
  H      -1.40469        2.26580       -1.59238
  H      -2.69834        1.13436       -1.19118
  C       0.60607        0.94078       -0.44716
  H       0.97992        1.32535       -1.40868
  C       0.80629        2.08922        0.55667
  H       1.86490        2.36199        0.61799
  H       0.26386        2.97998        0.22263
  H       0.45901        1.84970        1.56540
     39
2-(H)(CH3)
  N      -1.66649        0.48612        0.34869
  C       0.59559        0.23252       -0.21104
  C      -1.60535       -0.93258       -0.05774
  C      -0.10836       -1.12819       -0.42366
  C       1.66896        0.49959       -1.27621
  C       1.24119        0.31894        1.18759
  C      -2.48385       -1.25576       -1.28062
  C      -2.01903       -1.81784        1.12173
  H      -0.01774       -1.43285       -1.47323
  H       0.34061       -1.92861        0.17178
  H       1.22609        0.40773       -2.27679
  H       2.02049        1.53774       -1.18174
  H       0.48701        0.10400        1.95283
  H       1.57895        1.35028        1.35810
  H      -2.30251       -2.28441       -1.61151
  H      -2.25406       -0.58871       -2.11987
  H      -3.55146       -1.16314       -1.05259
  H      -1.37456       -1.62344        1.98455
  H      -1.94194       -2.87878        0.85664
  H      -3.05587       -1.62514        1.42118
  C      -2.96659        1.11570        0.30053
  H      -3.70849        0.47767        0.79083
  H      -2.94329        2.06236        0.84914
  H      -3.32166        1.32660       -0.72577
  C       2.45612       -0.60175        1.34302
  H       2.89977       -0.45783        2.33530
  H       2.14573       -1.65424        1.29517
  C       2.87289       -0.43774       -1.14098
  H       3.61773       -0.20281       -1.91041
  H       2.55230       -1.47374       -1.32032
  C       3.49764       -0.33474        0.25300
  H       4.33869       -1.03172        0.34780
  H       3.90705        0.67710        0.38715
  C      -0.60373        1.19761       -0.34741
  H      -0.83150        1.28699       -1.43291
  C      -0.39776        2.60985        0.18961
  H       0.53967        3.03253       -0.18765
  H      -1.20547        3.27648       -0.12908
  H      -0.36652        2.60936        1.28363
     57
3-(H)(CH3)
  N      -0.54546        0.00824        0.16974
  C      -2.82569        0.17893       -0.39484
  C      -1.20155        0.13828        1.49153
  C      -2.65168        0.51070        1.09945
  C      -3.86608        1.08865       -1.05193
  C      -3.24030       -1.28433       -0.59958
  C      -0.59744        1.22235        2.40090
  C      -1.14048       -1.18167        2.27591
  H      -2.80024        1.58821        1.24383
  H      -3.38854       -0.00185        1.72773
  H      -3.61072        2.14657       -0.91989
  H      -4.85759        0.92367       -0.61415
  H      -3.94276        0.89071       -2.12781
  H      -2.46837       -1.97941       -0.25794
  H      -3.43710       -1.49687       -1.65632
  H      -4.15980       -1.49753       -0.04229
  H      -1.10977        1.21948        3.36965
  H      -0.70495        2.22362        1.97647
  H       0.46670        1.03481        2.58203
  H      -1.59858       -2.00791        1.72661
  H      -1.66297       -1.07880        3.23369
  H      -0.10004       -1.44442        2.49094
  C       0.87585       -0.03172        0.03188
  C       1.52257       -1.28923       -0.03843
  C       1.65199        1.14833       -0.06971
  C       2.91568       -1.34133       -0.11792
  C       3.04077        1.04689       -0.17004
  C       3.67748       -0.18496       -0.17197
  H       3.41085       -2.30801       -0.16182
  H       3.63652        1.95206       -0.25161
  H       4.76023       -0.24252       -0.23814
  C       1.03694        2.53912       -0.14728
  H      -0.02159        2.45673        0.09707
  C       1.65619        3.52412        0.85257
  H       2.70050        3.74950        0.60989
  H       1.10602        4.47193        0.83695
  H       1.62658        3.12795        1.87228
  C       1.13197        3.08779       -1.57893
  H       0.64403        2.41662       -2.29354
  H       0.65050        4.07016       -1.64869
  H       2.17792        3.20075       -1.88713
  C       0.75392       -2.59844       -0.12671
  H      -0.30447       -2.35425       -0.02193
  C       0.95183       -3.24360       -1.50779
  H       0.70570       -2.54669       -2.31432
  H       1.99176       -3.56067       -1.65026
  H       0.31522       -4.13021       -1.61108
  C       1.13564       -3.59903        0.97180
  H       1.02767       -3.17047        1.97196
  H       0.49706       -4.48793        0.91255
  H       2.17414       -3.93357        0.86403
  C      -1.40006        0.46815       -0.92019
  H      -1.33541        1.56332       -1.06689
  C      -1.04573       -0.17464       -2.25401
  H      -0.02002        0.07543       -2.54473
  H      -1.12415       -1.26398       -2.20413
  H      -1.71706        0.18968       -3.03958
     28
4-(H)(CH3)
  N       1.02860       -0.58333        0.11931
  C      -1.10579        0.39886       -0.12176
  C      -0.04476        1.31286       -0.76078
  C      -2.40798        0.39318       -0.92072
  C      -1.38865        0.79148        1.33459
  C       1.98619        1.53321        0.58764
  H      -0.16315        1.31141       -1.85267
  H      -0.12842        2.35103       -0.42023
  H      -2.23321        0.12304       -1.96862
  H      -2.87968        1.38266       -0.90056
  H      -3.12553       -0.32155       -0.50101
  H      -0.49623        0.68695        1.95833
  H      -2.17551        0.16160        1.76505
  H      -1.72984        1.83161        1.39004
  H       1.43153        1.67783        1.52863
  H       2.22860        2.51191        0.16093
  H       2.92844        1.02904        0.82219
  C       2.00158       -1.48850       -0.46604
  H       1.85781       -2.49092       -0.05020
  H       1.92674       -1.53581       -1.56567
  H       3.01127       -1.16052       -0.20274
  N       1.26690        0.75646       -0.40954
  C      -0.35093       -0.94057       -0.22193
  H      -0.40838       -1.26647       -1.28020
  C      -0.87210       -2.07035        0.65590
  H      -1.93691       -2.24459        0.46425
  H      -0.34536       -3.00716        0.44820
  H      -0.73610       -1.83300        1.71451
     23
5-(H)(CH3)
  N      -0.82917        0.48630        0.44962
  C       1.18587       -0.61244        0.09588
  C       0.19113       -1.32429       -0.43008
  C       2.63371       -0.96513        0.18608
  C      -2.13580       -1.47859        0.11142
  H       0.23573       -2.31935       -0.85863
  H       3.25533       -0.31348       -0.44204
  H       2.80883       -1.99753       -0.13205
  H       3.00025       -0.86125        1.21558
  H      -1.95947       -1.76907        1.15727
  H      -2.23634       -2.37282       -0.51138
  H      -3.07625       -0.92365        0.05072
  C      -1.65813        1.59838        0.02774
  H      -1.47927        2.44144        0.70236
  H      -1.48178        1.92007       -1.00956
  H      -2.71247        1.32123        0.12520
  N      -1.04853       -0.66291       -0.41902
  C       0.62981        0.73965        0.48406
  H       0.90776        1.01987        1.51168
  C       1.15165        1.83632       -0.46280
  H       0.74204        2.82181       -0.21881
  H       2.24131        1.90407       -0.37368
  H       0.90879        1.60157       -1.50458
     35
6-(H)(CH3)
  C       1.49333       -0.41241       -0.01484
  C       0.68136       -1.66944        0.34157
  H       0.57866       -1.71503        1.43253
  H       1.25599       -2.55446        0.04185
  C      -0.69440       -1.69821       -0.30261
  H      -1.24476       -2.58880        0.02788
  H      -0.59424       -1.78593       -1.39354
  C      -1.51320       -0.43866        0.01995
  N       0.65907        0.78020        0.28270
  C       1.37665        2.03350        0.09562
  H       1.47157        2.33771       -0.96343
  H       0.87757        2.84274        0.63254
  H       2.38100        1.95788        0.51263
  C       2.73106       -0.42295        0.89905
  H       3.16826       -1.42734        0.90872
  H       3.51731        0.26231        0.56731
  H       2.44386       -0.16063        1.92266
  C       1.96573       -0.47484       -1.48259
  H       2.58912       -1.36188       -1.64118
  H       1.13242       -0.52420       -2.19013
  H       2.56897        0.40272       -1.73868
  C      -2.80128       -0.50723       -0.81394
  H      -3.51931        0.27518       -0.54895
  H      -2.58555       -0.42321       -1.88643
  H      -3.29865       -1.47040       -0.64918
  C      -1.87324       -0.39677        1.51281
  H      -0.99135       -0.19440        2.12699
  H      -2.61054        0.38680        1.71911
  H      -2.31048       -1.35135        1.82950
  C      -0.65999        0.79971       -0.37906
  H      -0.53564        0.75309       -1.48052
  C      -1.39536        2.11111       -0.07613
  H      -0.94312        2.96139       -0.59259
  H      -2.43263        2.05282       -0.41351
  H      -1.39594        2.32069        0.99867
     28
7-(H)(CH3)
  N      -0.40210        0.84162        0.16687
  C      -1.12806       -0.44771        0.09141
  C       0.01184       -1.44518       -0.19405
  C      -2.17538       -0.52791       -1.02745
  C      -1.78265       -0.71267        1.45113
  H       0.03413       -1.69244       -1.27487
  H      -0.09990       -2.38349        0.36085
  H      -2.55655       -1.55273       -1.10055
  H      -1.74486       -0.26041       -1.99867
  H      -3.03043        0.12864       -0.83497
  H      -1.01169       -0.75689        2.22581
  H      -2.34555       -1.65430        1.44880
  H      -2.47440        0.09908        1.70369
  C      -1.03608        2.01062       -0.38991
  H      -0.49153        2.90919       -0.08284
  H      -1.09571        2.01404       -1.49457
  H      -2.05217        2.10475        0.00572
  C       0.98270        0.62908       -0.21664
  H       1.10928        0.71639       -1.32748
  C       1.92800        1.61019        0.46171
  H       2.96744        1.41399        0.17966
  H       1.70306        2.63945        0.16573
  H       1.82256        1.51733        1.54591
  N       1.21589       -0.74317        0.20903
  C       2.42088       -1.34619       -0.31313
  H       3.30525       -0.81492        0.05011
  H       2.48713       -2.38063        0.03878
  H       2.44985       -1.35748       -1.42081
     32
1-HAA TS singlet
  N      -0.69886        0.36256        0.73100
  C       1.31085       -0.53228        0.03714
  C      -1.12504       -0.46293       -0.42625
  C       0.23725       -0.90693       -1.01602
  C       2.65105       -0.14502       -0.58583
  C       1.55186       -1.69745        1.02217
  C      -1.92075        0.37961       -1.43161
  C      -1.97452       -1.64890        0.04527
  H       0.43272       -0.35445       -1.94170
  H       0.24258       -1.97408       -1.26313
  H       2.53564        0.60761       -1.36875
  H       3.13011       -1.02771       -1.02588
  H       3.32612        0.25883        0.17681
  H       0.63482       -1.98272        1.54617
  H       2.29177       -1.41199        1.77723
  H       1.92920       -2.57525        0.48400
  H      -2.11227       -0.20395       -2.33882
  H      -1.36180        1.27821       -1.71062
  H      -2.89012        0.68723       -1.02298
  H      -1.41833       -2.28093        0.74333
  H      -2.27268       -2.26224       -0.81184
  H      -2.89032       -1.31187        0.54405
  C      -1.63420        1.22059        1.41684
  H      -1.22115        1.48302        2.39293
  H      -1.81909        2.14647        0.85363
  H      -2.58930        0.70836        1.56794
  C       0.62567        0.56362        0.82562
  H       1.06232        1.63371        0.92963
  C       1.05425        2.51709       -0.36523
  H       2.07832        2.90130       -0.35508
  H       0.34125        3.29435       -0.07382
  H       0.80376        2.12381       -1.35272
     32
1-HAA TS triplet
  N       0.49616        0.90009       -0.34570
  C      -0.88050       -1.05312       -0.04885
  C       1.46436       -0.17447       -0.02962
  C       0.60889       -1.43602       -0.30299
  C      -1.41596       -1.63534        1.27047
  C      -1.77797       -1.52837       -1.20554
  C       1.92662       -0.10915        1.43478
  C       2.67099       -0.10740       -0.96591
  H       0.93095       -2.27956        0.31696
  H       0.73459       -1.73066       -1.35093
  H      -0.77489       -1.36899        2.11643
  H      -1.47700       -2.72995        1.21762
  H      -2.42119       -1.25100        1.47845
  H      -1.43772       -1.10450       -2.15616
  H      -2.81498       -1.21109       -1.04463
  H      -1.76901       -2.62299       -1.28951
  H       2.53532       -0.98460        1.68591
  H       1.06702       -0.07719        2.11192
  H       2.53566        0.78352        1.61776
  H       2.34153       -0.07202       -2.00894
  H       3.30429       -0.99094       -0.82777
  H       3.29060        0.77461       -0.76739
  C       0.83440        2.27351       -0.04891
  H       0.09443        2.92968       -0.51724
  H       0.85014        2.49298        1.03132
  H       1.81404        2.51719       -0.47052
  C      -0.77086        0.44203        0.00024
  H      -1.82752        1.28462       -0.02150
  C      -2.85537        2.08558        0.06783
  H      -2.55259        2.89813        0.72932
  H      -3.65900        1.47989        0.48891
  H      -3.06541        2.41871       -0.94918
     39
2-HAA TS singlet
  N       1.61884        0.01684       -0.70632
  C      -0.61516        0.24630       -0.17475
  C       1.52069       -0.80849        0.52172
  C       0.07502       -0.50885        0.99096
  C      -1.63549        1.28886        0.30307
  C      -1.33098       -0.72482       -1.15572
  C       2.55072       -0.35717        1.56514
  C       1.73097       -2.29039        0.18980
  H       0.10116        0.14239        1.87223
  H      -0.44404       -1.42653        1.28419
  H      -1.16954        1.95969        1.02968
  H      -1.92762        1.90864       -0.55619
  H      -0.63035       -1.49504       -1.49641
  H      -1.61294       -0.14877       -2.04708
  H       2.37792       -0.88208        2.51110
  H       2.46951        0.71891        1.74748
  H       3.57504       -0.57838        1.24404
  H       0.98863       -2.64239       -0.53230
  H       1.64192       -2.89574        1.09830
  H       2.72755       -2.46947       -0.22948
  C       2.89359        0.27352       -1.33122
  H       3.45711        1.04800       -0.79162
  H       3.49786       -0.63813       -1.36453
  H       2.72225        0.61586       -2.35371
  C       0.56235        0.81204       -0.93632
  H       0.70154        1.94643       -1.13489
  C       1.06441        2.84273        0.10692
  H       0.35062        3.66296       -0.01204
  H       2.07486        3.16161       -0.16687
  H       1.04997        2.47017        1.13333
  C      -2.58580       -1.36981       -0.56163
  H      -3.05996       -2.00732       -1.31721
  H      -2.31111       -2.03076        0.27194
  C      -2.88493        0.64732        0.91502
  H      -3.58212        1.43205        1.23103
  H      -2.60434        0.09598        1.82414
  C      -3.56911       -0.30915       -0.06369
  H      -4.43898       -0.78263        0.40661
  H      -3.94436        0.26413       -0.92325
     39
2-HAA TS triplet
  N       1.78744        0.37395        0.33152
  C      -0.58540        0.09582        0.04053
  C       1.62967       -1.07077        0.05651
  C       0.11702       -1.26685        0.32715
  C      -1.53053        0.50427        1.19483
  C      -1.39176        0.09211       -1.27909
  C       2.47855       -1.90115        1.01871
  C       1.98830       -1.41394       -1.39825
  H      -0.02578       -1.53870        1.37943
  H      -0.28495       -2.08720       -0.27617
  H      -0.97190        0.47610        2.13808
  H      -1.83074        1.55056        1.03779
  H      -0.75233       -0.24751       -2.10205
  H      -1.66921        1.13057       -1.50995
  H       2.23829       -2.96477        0.91006
  H       2.28370       -1.60168        2.05318
  H       3.54995       -1.78461        0.81902
  H       1.43538       -0.77428       -2.09392
  H       1.74572       -2.45924       -1.61873
  H       3.05909       -1.27378       -1.58574
  C       3.03893        1.03085        0.03155
  H       3.21696        1.15306       -1.05014
  H       3.03621        2.02516        0.48920
  H       3.87107        0.46556        0.46144
  C       0.60390        1.00135       -0.03578
  H       0.52229        2.34349       -0.09139
  C       0.44443        3.64378       -0.14398
  H      -0.53848        3.85470       -0.57159
  H       1.26069        3.97791       -0.78401
  H       0.53989        3.98502        0.88637
  C      -2.66251       -0.76167       -1.21070
  H      -3.21146       -0.68168       -2.15683
  H      -2.38999       -1.82031       -1.09964
  C      -2.78627       -0.36830        1.27896
  H      -3.42654       -0.02643        2.10099
  H      -2.50070       -1.40319        1.51651
  C      -3.56016       -0.34819       -0.04224
  H      -4.43391       -1.00816        0.01852
  H      -3.94043        0.66787       -0.22031
     57
3-HAA TS singlet
  N       0.56661        0.09099       -0.32785
  C       2.76106        0.30000        0.25822
  C       1.23690        0.19895       -1.68769
  C       2.66183        0.60177       -1.26155
  C       3.40165        1.45045        1.04457
  C       3.50758       -1.01236        0.55756
  C       0.56258        1.24545       -2.57466
  C       1.19285       -1.15394       -2.40497
  H       2.81197        1.67247       -1.43927
  H       3.41777        0.06601       -1.84420
  H       2.85026        2.38532        0.89249
  H       4.43649        1.60677        0.71752
  H       3.39920        1.23041        2.11634
  H       3.07838       -1.85778        0.00837
  H       3.45846       -1.24558        1.62558
  H       4.56057       -0.91887        0.26794
  H       1.06599        1.26397       -3.54675
  H       0.62900        2.24850       -2.14684
  H      -0.49222        1.00615       -2.74427
  H       1.73132       -1.92888       -1.85340
  H       1.66268       -1.05467       -3.38878
  H       0.16024       -1.48479       -2.55562
  C      -0.86248       -0.08421       -0.20875
  C      -1.39142       -1.38163       -0.12782
  C      -1.67270        1.05937       -0.12694
  C      -2.78067       -1.51317       -0.08809
  C      -3.05497        0.87460       -0.08617
  C      -3.60777       -0.39885       -0.09459
  H      -3.22080       -2.50374       -0.02387
  H      -3.70782        1.73985       -0.02134
  H      -4.68626       -0.52288       -0.06542
  C      -1.09064        2.45157        0.06269
  H      -0.02614        2.41643       -0.17981
  C      -1.73812        3.50726       -0.83924
  H      -2.78669        3.68045       -0.57320
  H      -1.21488        4.46371       -0.73182
  H      -1.70316        3.21327       -1.89383
  C      -1.18469        2.83946        1.54672
  H      -0.66657        2.10655        2.17398
  H      -0.73249        3.82430        1.71196
  H      -2.23085        2.88670        1.87125
  C      -0.51364       -2.60706        0.07168
  H       0.51642       -2.33627       -0.16487
  C      -0.53203       -2.99957        1.55757
  H      -0.21441       -2.16077        2.18573
  H      -1.54025       -3.29720        1.86905
  H       0.14245       -3.84523        1.73558
  C      -0.89814       -3.78681       -0.82688
  H      -0.90895       -3.50427       -1.88517
  H      -0.17899       -4.60317       -0.69907
  H      -1.88756       -4.18458       -0.57560
  C       1.33724        0.12050        0.71912
  H       0.82654        0.07765        2.30854
  C       0.41397        0.07339        3.90612
  H       1.22998        0.53852        4.46903
  H       0.27688       -0.96149        4.23637
  H      -0.51321        0.63508        4.05691
     57
3-HAA TS triplet
  N       0.52899       -0.02807       -0.33413
  C       2.82510        0.06567        0.28199
  C       1.21690        0.00605       -1.65614
  C       2.68971        0.30028       -1.24975
  C       3.79955        1.05139        0.93031
  C       3.25829       -1.37752        0.60219
  C       0.66851        1.10067       -2.57964
  C       1.08347       -1.33812       -2.38316
  H       2.92227        1.34814       -1.46881
  H       3.39081       -0.31823       -1.82099
  H       3.49971        2.08514        0.72937
  H       4.81829        0.90220        0.55241
  H       3.81786        0.91059        2.01694
  H       2.56300       -2.10572        0.17277
  H       3.27479       -1.53445        1.68620
  H       4.26198       -1.58469        0.20866
  H       1.19203        1.06888       -3.54160
  H       0.81225        2.09647       -2.15376
  H      -0.40054        0.95473       -2.76965
  H       1.53158       -2.15709       -1.81452
  H       1.58980       -1.28494       -3.35345
  H       0.03043       -1.57537       -2.56606
  C      -0.88586        0.00595       -0.16346
  C      -1.58895       -1.21135       -0.06246
  C      -1.56406        1.23735       -0.04817
  C      -2.97991       -1.17593        0.04861
  C      -2.95493        1.22335        0.06985
  C      -3.66384        0.03033        0.09502
  H      -3.53413       -2.10777        0.12255
  H      -3.49220        2.16392        0.15644
  H      -4.74676        0.04119        0.18006
  C      -0.83056        2.56664        0.04528
  H       0.22318        2.38847       -0.17735
  C      -1.36254        3.61221       -0.94167
  H      -2.38801        3.91450       -0.70046
  H      -0.74048        4.51387       -0.90786
  H      -1.35898        3.23217       -1.96844
  C      -0.87979        3.08954        1.48813
  H      -0.42291        2.36409        2.16816
  H      -0.32990        4.03411        1.57255
  H      -1.91188        3.26602        1.81366
  C      -0.86884       -2.54514        0.04847
  H       0.18305       -2.36795       -0.17807
  C      -0.93112       -3.05098        1.49713
  H      -0.49137       -2.31520        2.17697
  H      -1.96633       -3.23115        1.81070
  H      -0.37621       -3.99083        1.60027
  C      -1.39884       -3.60400       -0.92443
  H      -1.38616       -3.24566       -1.95884
  H      -0.78309       -4.50883       -0.87005
  H      -2.42833       -3.89476       -0.68535
  C       1.40553        0.31823        0.68046
  H       0.94679       -0.09993        2.23081
  C       0.65472       -0.06783        3.85444
  H       0.15304        0.88629        3.99185
  H       1.65684       -0.12842        4.27197
  H       0.03137       -0.94399        4.01408
     28
4-HAA TS singlet
  N      -0.98121        0.40509        0.47436
  C       1.09307       -0.51513        0.13017
  C       0.18145       -0.86288       -1.07317
  C       2.52324       -0.18372       -0.28811
  C       1.12920       -1.66395        1.16059
  C      -2.10714       -1.48403       -0.44724
  H       0.52258       -0.33298       -1.96957
  H       0.16913       -1.93526       -1.29622
  H       2.55220        0.51900       -1.12363
  H       3.04674       -1.09760       -0.59245
  H       3.07564        0.25580        0.54944
  H       0.12972       -1.90468        1.53367
  H       1.74839       -1.38421        2.01933
  H       1.55657       -2.56602        0.70654
  H      -1.76328       -2.17940        0.33449
  H      -2.26688       -2.04023       -1.37498
  H      -3.07294       -1.07041       -0.14254
  C      -1.97038        1.43780        0.65940
  H      -1.75757        1.94885        1.60021
  H      -1.93460        2.15507       -0.17058
  H      -2.97400        1.00724        0.71459
  C       0.31489        0.62323        0.75740
  H       0.72445        1.69933        0.85055
  C       0.90834        2.45236       -0.50967
  H       1.97469        2.68724       -0.48608
  H       0.30761        3.33764       -0.28322
  H       0.61339        2.02678       -1.47036
  N      -1.17420       -0.39770       -0.72228
     28
4-HAA TS triplet
  N      -0.45341        1.18583        0.13621
  C       0.26154       -1.12118       -0.15328
  C      -1.11450       -0.83034       -0.81793
  C       1.30112       -1.60229       -1.18203
  C       0.16613       -2.15657        0.98203
  C      -2.51034        0.29713        0.87171
  H      -0.98930       -0.72166       -1.90209
  H      -1.84760       -1.62359       -0.64289
  H       1.40345       -0.88782       -2.00309
  H       1.01642       -2.57385       -1.60562
  H       2.28314       -1.71816       -0.70948
  H      -0.58457       -1.87001        1.72421
  H       1.12868       -2.24638        1.49807
  H      -0.10015       -3.14527        0.58708
  H      -2.04799       -0.21120        1.73216
  H      -3.39332       -0.26684        0.55468
  H      -2.83242        1.29018        1.19507
  C      -0.18978        2.33068       -0.72674
  H       0.69193        2.85437       -0.34590
  H      -0.00480        2.03654       -1.77126
  H      -1.04555        3.00927       -0.69439
  C       0.56833        0.26585        0.34583
  H       1.81122        0.72110        0.54777
  C       3.03254        1.16849        0.74658
  H       3.51065        0.42624        1.38654
  H       2.91940        2.13646        1.23600
  H       3.48316        1.24074       -0.24401
  N      -1.61695        0.44835       -0.27048
     23
5-HAA TS singlet
  N       0.76148        0.47726       -0.51208
  C      -1.04948       -0.82422       -0.22143
  C      -0.00611       -1.36534        0.44643
  C      -2.44924       -1.33266       -0.32488
  C       2.41288       -1.12594        0.22041
  H       0.06580       -2.31427        0.96240
  H      -2.55411       -2.31274        0.15013
  H      -2.75924       -1.42136       -1.37157
  H      -3.14258       -0.63919        0.16451
  H       2.51941       -1.53819       -0.79192
  H       2.54318       -1.92268        0.95629
  H       3.19485       -0.38265        0.39315
  C       1.42619        1.75268       -0.38462
  H       2.50804        1.62083       -0.31373
  H       1.20437        2.33298       -1.28184
  H       1.04857        2.29076        0.49479
  C      -0.58159        0.43436       -0.75402
  H      -1.18623        1.39471       -0.75747
  C      -1.61960        1.95399        0.80478
  H      -2.68163        1.69128        0.82412
  H      -1.49414        3.03938        0.73346
  H      -1.11197        1.55768        1.68810
  N       1.10245       -0.52779        0.43060
     23
5-HAA TS triplet
  N       1.07140       -0.36262        0.77740
  C      -0.78238        0.98543        0.37033
  C       0.02399        0.98217       -0.75240
  C      -2.09104        1.69094        0.54312
  C       2.44835        0.73166       -0.85122
  H      -0.09164        1.52250       -1.68220
  H      -2.13631        2.20375        1.50852
  H      -2.92586        0.98195        0.50193
  H      -2.24105        2.43372       -0.24577
  H       2.65832        1.58757       -0.19486
  H       2.46242        1.06126       -1.89457
  H       3.22615       -0.02479       -0.71696
  C       1.18197       -1.81872        0.82039
  H       1.12564       -2.13419        1.86552
  H       0.38662       -2.30925        0.24337
  H       2.15520       -2.11451        0.41928
  C      -0.10880        0.18655        1.28512
  H      -2.18682       -1.65186        0.08769
  C      -2.41948       -1.81620       -0.96769
  H      -3.39395       -2.30163       -1.06479
  H      -1.64781       -2.44954       -1.41304
  H      -2.42729       -0.85189       -1.48122
  N       1.14584        0.13346       -0.58009
     35
6-HAA TS singlet
  C       1.41972       -0.43540        0.28388
  C       0.40427       -0.94345        1.32124
  H       0.12780       -0.11531        1.98513
  H       0.89596       -1.69944        1.94397
  C      -0.85101       -1.49946        0.66748
  H      -1.51884       -1.93041        1.42294
  H      -0.58169       -2.32063       -0.00813
  C      -1.58672       -0.38812       -0.11760
  N       0.68322        0.33431       -0.75837
  C       1.47589        1.19558       -1.62180
  H       0.89699        1.41017       -2.52089
  H       1.72071        2.14553       -1.12661
  H       2.40865        0.70576       -1.91405
  C       2.42841        0.47580        1.00136
  H       2.86038       -0.05880        1.85462
  H       3.25387        0.77718        0.34852
  H       1.93290        1.37713        1.37617
  C       2.15431       -1.61242       -0.37345
  H       2.70716       -2.18247        0.38115
  H       1.45331       -2.28662       -0.87426
  H       2.87747       -1.26793       -1.11989
  C      -2.25110       -1.01570       -1.36370
  H      -2.85084       -0.27509       -1.90223
  H      -1.49376       -1.40813       -2.05147
  H      -2.90460       -1.84523       -1.06454
  C      -2.68353        0.24375        0.74607
  H      -2.29284        0.59118        1.70662
  H      -3.14118        1.09904        0.23923
  H      -3.46819       -0.49656        0.94274
  C      -0.62187        0.64152       -0.67160
  H      -0.90252        1.78563       -0.60524
  C      -0.68849        2.55106        0.70266
  H       0.14403        3.20755        0.43197
  H      -1.62317        3.11551        0.76460
  H      -0.48327        2.05275        1.65117
     35
6-HAA TS triplet
  C      -1.66942       -0.14259       -0.12180
  C      -1.04128       -1.47697       -0.58734
  H      -0.72055       -1.37832       -1.63203
  H      -1.81714       -2.25106       -0.56910
  C       0.15904       -1.88425        0.26446
  H       0.49271       -2.89599        0.00271
  H      -0.13333       -1.91081        1.32145
  C       1.32339       -0.87962        0.07722
  N      -0.56852        0.72978        0.36743
  C      -0.88300        2.12438        0.60805
  H      -0.10670        2.56044        1.24244
  H      -0.94200        2.71701       -0.31891
  H      -1.83743        2.21568        1.13290
  C      -2.40781        0.49992       -1.30504
  H      -3.11980       -0.21080       -1.73968
  H      -2.96889        1.39086       -1.00248
  H      -1.68964        0.78751       -2.08118
  C      -2.64567       -0.40642        1.03304
  H      -3.46712       -1.04679        0.69312
  H      -2.13814       -0.90242        1.86611
  H      -3.08958        0.51964        1.41249
  C       2.20599       -0.86197        1.33959
  H       3.05573       -0.18142        1.21138
  H       1.62517       -0.52460        2.20508
  H       2.60199       -1.86288        1.55742
  C       2.18217       -1.26335       -1.13693
  H       1.57288       -1.36002       -2.04210
  H       2.94213       -0.49765       -1.32960
  H       2.69773       -2.21613       -0.96354
  C       0.69244        0.46721       -0.14960
  H       1.52032        1.48638       -0.23918
  C       2.38325        2.52528       -0.37058
  H       1.80374        3.32597       -0.83075
  H       2.72121        2.76301        0.63861
  H       3.18174        2.15429       -1.01369
     28
7-HAA TS singlet
  N       0.50520        0.56555       -0.67902
  C       1.10776       -0.44339        0.21998
  C      -0.12148       -1.33635        0.53111
  C      -2.49383       -1.27921       -0.21447
  C       1.65863        0.19201        1.49912
  C       2.19696       -1.21350       -0.53143
  H      -0.49100       -1.14799        1.55245
  H       0.10199       -2.40400        0.43289
  H      -2.57914       -2.36879       -0.16279
  H      -3.10552       -0.92170       -1.04590
  H      -2.87478       -0.83635        0.71824
  H       1.96273       -0.58937        2.20439
  H       0.89451        0.81343        1.97701
  H       2.53703        0.81277        1.29174
  H       1.77357       -1.69896       -1.41611
  H       2.64532       -1.97884        0.11195
  H       2.99586       -0.53857       -0.85814
  C       1.09128        1.86524       -0.87510
  H       0.61617        2.34010       -1.73644
  H       0.95406        2.51543       -0.00011
  H       2.16106        1.76803       -1.08513
  C      -0.82089        0.36072       -0.83270
  H      -1.58116        1.19048       -0.83696
  C      -1.89652        1.78192        0.78258
  H      -1.41970        2.76831        0.81230
  H      -1.63905        1.22944        1.69436
  H      -2.98515        1.90471        0.73432
  N      -1.11923       -0.91166       -0.44421
     28
7-HAA TS triplet
  N       0.50508        0.56571       -0.67910
  C       1.10807       -0.44304        0.21990
  C      -0.12112       -1.33564        0.53199
  C      -2.49307       -1.28016       -0.21424
  C       1.66007        0.19233        1.49856
  C       2.19655       -1.21347       -0.53225
  H      -0.49078       -1.14595        1.55304
  H       0.10235       -2.40340        0.43500
  H      -2.87493       -0.83540        0.71722
  H      -2.57741       -2.36967       -0.16007
  H      -3.10462       -0.92516       -1.04685
  H       1.96405       -0.58916        2.20377
  H       0.89670        0.81432        1.97684
  H       2.53879        0.81242        1.29059
  H       1.77205       -1.70034       -1.41562
  H       2.64655       -1.97765        0.11136
  H       2.99436       -0.53832       -0.86119
  C       1.09025        1.86594       -0.87446
  H       0.61661        2.34001       -1.73707
  H       0.95049        2.51630       -0.00002
  H       2.16057        1.76966       -1.08213
  C      -0.82099        0.36028       -0.83263
  H      -1.58161        1.18952       -0.83787
  C      -1.89795        1.78120        0.78224
  H      -1.42575        2.76997        0.80726
  H      -1.63528        1.23322        1.69525
  H      -2.98727        1.89887        0.73683
  N      -1.11875       -0.91199       -0.44390
     13
OC-Co-(Cp) singlet
  C      -0.79941        1.22981        0.71379
  C      -0.79944        1.22969       -0.71382
  C      -1.43144        0.04113       -1.15356
  C      -1.81719       -0.70867       -0.00025
  C      -1.43187        0.04129        1.15315
  H      -1.59029       -0.24953       -2.18371
  H      -2.35781       -1.64605       -0.00031
  H      -1.59057       -0.24972        2.18323
  H      -0.38053        1.99902        1.34820
  H      -0.37940        1.99845       -1.34801
  C       1.99655       -0.13320        0.00010
  O       3.06484        0.29391       -0.00023
  Co      0.27691       -0.53348        0.00022
     13
OC-Co-(Cp) triplet
  C      -0.86542        1.23106        0.71264
  C      -0.86562        1.23110       -0.71265
  C      -1.44580        0.01623       -1.15276
  C      -1.80287       -0.74955        0.00014
  C      -1.44559        0.01623        1.15292
  H      -1.59850       -0.27838       -2.18291
  H      -2.31588       -1.70236        0.00011
  H      -1.59790       -0.27830        2.18315
  H      -0.48099        2.01801        1.34728
  H      -0.48133        2.01813       -1.34730
  C       2.02311       -0.09990       -0.00009
  O       3.10089        0.30198        0.00005
  Co      0.29928       -0.52089       -0.00007
     18
OC-Co-(Cp)(H)(CH3) singlet
  C       1.05897       -0.63530        1.28776
  C       1.07259       -1.49513        0.13979
  C       1.54131       -0.74964       -0.96559
  C       1.79387        0.58323       -0.52206
  C       1.51536        0.63583        0.87498
  H      -0.66407        0.41244       -1.57491
  H       1.64149       -1.11004       -1.97936
  H       2.13587        1.40501       -1.13443
  H       1.57840        1.51897        1.49547
  H       0.74547       -0.91036        2.28498
  H       0.76672       -2.53218        0.12190
  C      -0.98803        1.91243        0.09732
  H      -1.05727        2.09230        1.17645
  H      -0.31736        2.65646       -0.34316
  H      -1.98069        2.05333       -0.33885
  C      -1.77852       -0.53342       -0.00230
  O      -2.84839       -0.93607        0.09567
  Co     -0.19832        0.13314       -0.21973
     18
OC-Co-(Cp)(H)(CH3) triplet
  C       1.65287       -1.13617        0.35395
  C       1.49288       -0.77676       -1.01419
  C       1.39747        0.63585       -1.08868
  C       1.49444        1.15900        0.23554
  C       1.65249        0.05280        1.12534
  H      -1.43829        2.15855       -0.96104
  H       1.28221        1.21746       -1.99433
  H       1.50387        2.20594        0.50911
  H       1.76977        0.11279        2.19953
  H       1.74443       -2.14266        0.73949
  H       1.44606       -1.46159       -1.85005
  C      -1.88418        2.54555       -0.03918
  H      -2.13911        1.71993        0.63448
  H      -1.17516        3.21358        0.45395
  H      -2.79972        3.08860       -0.28577
  C      -1.56465       -1.23700        0.03056
  O      -2.30142       -2.11554       -0.06486
  Co     -0.26780       -0.02400        0.12790
     24
(Me)3P-Co-(Cp) singlet
  C      -1.69248        1.17150        0.72275
  C      -1.68784        1.18457       -0.70220
  C      -2.26104       -0.03072       -1.15639
  C      -2.62324       -0.80572       -0.01123
  C      -2.26899       -0.05199        1.15034
  H      -2.41667       -0.31178       -2.19001
  H      -3.13379       -1.76004       -0.02166
  H      -2.43144       -0.35228        2.17752
  H      -1.32566        1.95992        1.36720
  H      -1.31608        1.98446       -1.32944
  P       1.56924       -0.06696       -0.00024
  C       2.62962       -0.59975       -1.41128
  H       3.65117       -0.21230       -1.32347
  H       2.66867       -1.69260       -1.45327
  H       2.19229       -0.24043       -2.34772
  C       2.61824       -0.57580        1.42803
  H       3.64102       -0.19141        1.34107
  H       2.17423       -0.19902        2.35441
  H       2.65520       -1.66776        1.49004
  C       1.85342        1.74993       -0.01466
  H       2.92190        1.99212       -0.00860
  H       1.39061        2.18107       -0.90663
  H       1.37650        2.19747        0.86164
  Co     -0.55528       -0.55315       -0.00147
     24
(Me)3P-Co-(Cp) triplet
  C      -1.73215        1.17705        0.71686
  C      -1.72994        1.18299       -0.70746
  C      -2.28079       -0.04479       -1.15386
  C      -2.63076       -0.82115       -0.00532
  C      -2.28435       -0.05470        1.15078
  H      -2.43629       -0.33263       -2.18590
  H      -3.13562       -1.77848       -0.01012
  H      -2.44292       -0.35149        2.17983
  H      -1.38249        1.97661        1.35720
  H      -1.37748        1.98768       -1.33981
  P       1.58416       -0.06332       -0.00017
  C       2.64722       -0.59615       -1.40963
  H       3.66874       -0.20927       -1.31999
  H       2.68682       -1.68906       -1.45255
  H       2.21176       -0.23600       -2.34665
  C       2.63582       -0.56569        1.42891
  H       3.65826       -0.18134        1.33891
  H       2.19303       -0.18475        2.35421
  H       2.67428       -1.65740        1.49622
  C       1.85983        1.75446       -0.01855
  H       2.92714        2.00191       -0.01446
  H       1.39298        2.18113       -0.91053
  H       1.38145        2.20075        0.85756
  Co     -0.54412       -0.55444       -0.00043
     29
(Me)3P-Co-(Cp)(H)(CH3) singlet
  C       1.30185       -1.58237        0.26867
  C       1.93216       -1.12869       -0.91224
  C       2.59058        0.10177       -0.61229
  C       2.37963        0.37786        0.76765
  C       1.58103       -0.64965        1.31990
  H       0.15195        0.65537       -1.63621
  H       3.14811        0.71389       -1.30635
  H       2.72353        1.25913        1.29143
  H       1.24271       -0.71917        2.34454
  H       0.71740       -2.48862        0.36558
  H       1.89218       -1.60907       -1.87954
  C       0.29589        2.23113        0.07831
  H       0.09361        2.43476        1.14166
  H       1.22120        2.75978       -0.18174
  H      -0.50218        2.69623       -0.50946
  P      -1.51690       -0.11270       -0.01163
  C      -2.72401        1.19561       -0.44155
  H      -3.74989        0.81914       -0.37255
  H      -2.60584        2.04429        0.23673
  H      -2.53096        1.54324       -1.45997
  C      -2.06133       -0.58928        1.67970
  H      -3.13605       -0.79676        1.72330
  H      -1.51266       -1.48022        2.00013
  H      -1.82439        0.22330        2.37313
  C      -2.12845       -1.52387       -1.01762
  H      -1.56475       -2.42737       -0.76782
  H      -3.19482       -1.71108       -0.85089
  H      -1.96123       -1.30225       -2.07541
  Co      0.56080        0.31411       -0.26094
     29
(Me)3P-Co-(Cp)(H)(CH3) triplet
  C       1.47146       -1.23271        1.04059
  C       1.37724       -1.64671       -0.30995
  C       2.26622       -0.84244       -1.07984
  C       2.92027        0.04992       -0.20831
  C       2.39189       -0.14713        1.09414
  H       0.13892        1.00131       -1.41435
  H       2.41326       -0.91090       -2.14916
  H       3.61875        0.82357       -0.49725
  H       2.68228        0.39616        1.98418
  H       0.93452       -1.65775        1.87844
  H       0.75925       -2.44920       -0.69166
  C       0.64736        2.41214        0.09517
  H       0.51110        2.49842        1.18656
  H       1.62875        2.82428       -0.15557
  H      -0.12474        3.00634       -0.39790
  P      -1.74074       -0.12861        0.04447
  C      -2.79714        1.35838       -0.17762
  H      -3.85621        1.10192       -0.28819
  H      -2.67728        2.02615        0.68100
  H      -2.45957        1.89676       -1.06819
  C      -2.57694       -0.98756        1.44605
  H      -3.64347       -1.15610        1.25840
  H      -2.09299       -1.95342        1.62329
  H      -2.47131       -0.38789        2.35588
  C      -2.25165       -1.16718       -1.38424
  H      -1.79000       -2.15598       -1.30210
  H      -3.33929       -1.28532       -1.43972
  H      -1.89054       -0.70303       -2.30660
  Co      0.63250        0.45309       -0.11185
     38
1-Co-(Cp) singlet
  C      -2.83735        1.08931        0.26230
  C      -2.88711        0.57055       -1.06248
  C      -3.20510       -0.80821       -0.97622
  C      -3.35485       -1.14664        0.40058
  C      -3.12796        0.03603        1.16583
  H      -3.32408       -1.48652       -1.81171
  H      -3.63516       -2.11643        0.79145
  H      -3.18690        0.12121        2.24295
  H      -2.62733        2.11587        0.53512
  H      -2.71232        1.12716       -1.97357
  C       0.44380       -0.01884       -0.00247
  N       1.48036       -0.85750       -0.00171
  C       1.02073        1.39349       -0.05767
  C       2.84334       -0.27445       -0.05928
  C       2.52487        1.19899       -0.36897
  C       0.34035        2.23064       -1.14531
  C       0.79343        2.05383        1.31308
  C       3.66368       -0.93055       -1.17344
  C       3.55287       -0.44816        1.29053
  H       2.71177        1.39765       -1.43027
  H       3.16205        1.87857        0.20598
  H       0.40582        1.73414       -2.11963
  H       0.82510        3.21153       -1.22503
  H      -0.71683        2.37997       -0.91698
  H       1.28644        1.49794        2.11791
  H      -0.27610        2.08594        1.53947
  H       1.18944        3.07643        1.31187
  H       4.62029       -0.40925       -1.28383
  H       3.13099       -0.87577       -2.12875
  H       3.88152       -1.98212       -0.95569
  H       2.97204        0.00110        2.10099
  H       4.53359        0.03791        1.25872
  H       3.71644       -1.50469        1.52904
  C       1.31248       -2.29724        0.05819
  H       2.00844       -2.74231        0.77628
  H       0.29084       -2.51348        0.38159
  H       1.47728       -2.75698       -0.92270
  Co     -1.35537       -0.52474        0.07854
     38
1-Co-(Cp) triplet
  C      -2.94045        1.02267        0.48661
  C      -2.99670        0.73494       -0.90268
  C      -3.24406       -0.65089       -1.05341
  C      -3.35433       -1.22883        0.24555
  C      -3.15964       -0.18373        1.19734
  H      -3.35702       -1.17579       -1.99358
  H      -3.60047       -2.25944        0.46667
  H      -3.20173       -0.28840        2.27393
  H      -2.76787        1.99599        0.92843
  H      -2.86710        1.44715       -1.70712
  C       0.46547       -0.03240       -0.03381
  N       1.51335       -0.86137       -0.02425
  C       1.02747        1.38781       -0.06752
  C       2.86782       -0.25721       -0.05119
  C       2.53257        1.20818       -0.37911
  C       0.33681        2.23282       -1.14235
  C       0.79481        2.03408        1.30928
  C       3.72976       -0.90325       -1.13973
  C       3.54857       -0.41304        1.31606
  H       2.71290        1.39269       -1.44427
  H       3.16404        1.90337        0.18341
  H       0.40205        1.74926       -2.12320
  H       0.81026        3.21997       -1.21178
  H      -0.72118        2.36737       -0.90504
  H       1.28121        1.47022        2.11218
  H      -0.27591        2.06822        1.53001
  H       1.19281        3.05593        1.31990
  H       4.67390       -0.35686       -1.23483
  H       3.21707       -0.87363       -2.10700
  H       3.97224       -1.94578       -0.90524
  H       2.94249        0.02867        2.11185
  H       4.52192        0.08857        1.30551
  H       3.72317       -1.46624        1.56140
  C       1.36970       -2.30293        0.03530
  H       1.99166       -2.72741        0.83050
  H       0.32358       -2.53662        0.24627
  H       1.64898       -2.76944       -0.91594
  Co     -1.34249       -0.52768        0.03428
     43
1-Co-(Cp)(H)(CH3) singlet
  C       1.69354       -0.92283        1.44027
  C       2.11114       -1.82295        0.42559
  C       3.16952       -1.19508       -0.29397
  C       3.39690        0.07481        0.28544
  C       2.49148        0.25236        1.36628
  H       1.14221       -0.50682       -1.81524
  H       3.69146       -1.60686       -1.14604
  H       4.11405        0.80577       -0.06166
  H       2.42700        1.11543        2.01314
  H       0.89701       -1.10231        2.15217
  H       1.70568       -2.80748        0.23821
  C       1.66013        1.64436       -1.46171
  H       1.70730        2.51869       -0.79385
  H       2.62007        1.59229       -1.99112
  H       0.89314        1.83306       -2.21914
  C      -0.43519        0.17982       -0.20391
  N      -1.32975       -0.77760       -0.37549
  C      -1.17901        1.38286        0.39133
  C      -2.71181       -0.51980        0.11831
  C      -2.50356        0.77928        0.90777
  C      -0.39957        2.04727        1.52774
  C      -1.43960        2.42826       -0.71231
  C      -3.16995       -1.66300        1.02854
  C      -3.68826       -0.35839       -1.05317
  H      -2.40722        0.54462        1.97444
  H      -3.34909        1.46531        0.79917
  H      -0.16707        1.33020        2.32224
  H      -0.99693        2.85789        1.96199
  H       0.54033        2.46368        1.15916
  H      -1.86669        1.98080       -1.61496
  H      -0.51740        2.93326       -0.99931
  H      -2.14352        3.17984       -0.33642
  H      -4.11182       -1.38442        1.51236
  H      -2.42793       -1.85588        1.81086
  H      -3.34207       -2.59140        0.47407
  H      -3.38456        0.45230       -1.71980
  H      -4.68686       -0.13021       -0.66659
  H      -3.76612       -1.27709       -1.64391
  C      -1.03645       -2.08163       -0.94920
  H      -0.12709       -2.00027       -1.54120
  H      -0.88676       -2.82224       -0.15686
  H      -1.86847       -2.40350       -1.58112
  Co      1.40236       -0.01828       -0.45941
     43
1-Co-(Cp)(H)(CH3) triplet
  C       2.13110       -2.05193        0.65244
  C       2.44791       -1.82051       -0.71173
  C       3.20908       -0.62818       -0.78983
  C       3.37875       -0.11927        0.53082
  C       2.69972       -1.00427        1.41994
  H       1.79260        2.20786       -2.00672
  H       3.61362       -0.19146       -1.69424
  H       3.96052        0.74922        0.81169
  H       2.65063       -0.90657        2.49704
  H       1.55466       -2.88164        1.04086
  H       2.16850       -2.44964       -1.54725
  C       2.42242        2.86559       -1.40159
  H       2.24513        2.65632       -0.34291
  H       3.47320        2.66879       -1.62811
  H       2.18546        3.91058       -1.61844
  C      -0.57854        0.13239       -0.00178
  N      -1.49214       -0.74773       -0.40731
  C      -1.33922        1.31005        0.60704
  C      -2.91355       -0.44789       -0.10649
  C      -2.77718        0.78182        0.81203
  C      -0.69442        1.74191        1.92839
  C      -1.29205        2.48659       -0.38367
  C      -3.56895       -1.62718        0.61890
  C      -3.68063       -0.13298       -1.39777
  H      -2.91384        0.47568        1.85547
  H      -3.53903        1.53692        0.59264
  H      -0.66707        0.91380        2.64453
  H      -1.25019        2.57273        2.37975
  H       0.33780        2.07605        1.76391
  H      -1.72884        2.22110       -1.35166
  H      -0.25753        2.79588       -0.56136
  H      -1.84523        3.34382        0.01858
  H      -4.57614       -1.34736        0.94568
  H      -2.98616       -1.90864        1.50240
  H      -3.66132       -2.50502       -0.02999
  H      -3.23807        0.71912       -1.92081
  H      -4.72300        0.10882       -1.16426
  H      -3.68551       -0.98816       -2.08238
  C      -1.12915       -1.99338       -1.05327
  H      -0.19687       -1.84022       -1.59789
  H      -0.97097       -2.78721       -0.31380
  H      -1.91302       -2.30745       -1.74818
  Co      1.28607       -0.02096        0.07652
     41
6-Co-(Cp) singlet
  C       2.73064       -1.60295       -0.43389
  C       3.35869       -0.48339       -1.03261
  C       3.60766        0.47863       -0.01213
  C       3.13711       -0.06032        1.22191
  C       2.59080       -1.34214        0.96058
  H       4.09909        1.43441       -0.14227
  H       3.19623        0.42253        2.18890
  H       2.16793       -2.01504        1.69499
  H       2.42545       -2.50694       -0.94428
  H       3.60955       -0.37949       -2.08019
  C      -0.35138        0.20286       -0.17684
  C      -2.69220       -0.77373        0.07777
  C      -3.21655        0.67092        0.08669
  H      -4.17838        0.67513        0.61191
  H      -3.42731        0.98377       -0.94243
  C      -2.24481        1.64733        0.72299
  H      -2.07893        1.38621        1.77641
  H      -2.66423        2.66145        0.71396
  C      -0.90674        1.62121       -0.02020
  N      -1.23144       -0.80593       -0.23096
  C      -0.63967       -2.13502       -0.37547
  H       0.08569       -2.10554       -1.18930
  H      -0.10859       -2.41947        0.53917
  H      -1.39914       -2.88427       -0.59639
  C      -2.90971       -1.42221        1.45497
  H      -3.97956       -1.46656        1.68611
  H      -2.52009       -2.44467        1.48051
  H      -2.40625       -0.85133        2.24153
  C      -3.48783       -1.53748       -0.99428
  H      -4.55451       -1.32411       -0.86561
  H      -3.19083       -1.21137       -1.99638
  H      -3.36825       -2.62259       -0.92997
  C      -1.04212        2.21685       -1.43736
  H      -0.05866        2.27474       -1.91457
  H      -1.67982        1.60570       -2.08324
  H      -1.46602        3.22759       -1.38580
  C       0.12191        2.45928        0.75534
  H       0.24110        2.09836        1.78161
  H       1.10915        2.42510        0.26555
  H      -0.18229        3.51262        0.78998
  Co      1.50422        0.20467       -0.14327
     41
6-Co-(Cp) triplet
  C       2.88451       -1.58786       -0.43802
  C       3.40162       -0.42331       -1.05507
  C       3.61756        0.55735       -0.04204
  C       3.21152       -0.01294        1.19922
  C       2.76300       -1.33567        0.95254
  H       4.06105        1.53496       -0.18086
  H       3.26551        0.47002        2.16667
  H       2.40258       -2.03281        1.69800
  H       2.62433       -2.50963       -0.94254
  H       3.62169       -0.30733       -2.10866
  C      -0.38571        0.24431       -0.14387
  C      -2.68256       -0.84876        0.05947
  C      -3.27669        0.56402       -0.02362
  H      -4.27175        0.53744        0.43490
  H      -3.42858        0.82837       -1.07668
  C      -2.39894        1.60536        0.64316
  H      -2.29268        1.38141        1.71263
  H      -2.86666        2.59579        0.57711
  C      -1.01156        1.63574       -0.00636
  N      -1.21168       -0.81268       -0.19314
  C      -0.55159       -2.11385       -0.28826
  H       0.17391       -2.08238       -1.10337
  H      -0.00617       -2.33247        0.63605
  H      -1.27158       -2.90936       -0.47659
  C      -2.92281       -1.44726        1.45501
  H      -3.99745       -1.54414        1.64426
  H      -2.47676       -2.44292        1.54327
  H      -2.48748       -0.81429        2.23441
  C      -3.39383       -1.70049       -1.00624
  H      -4.47263       -1.52295       -0.93995
  H      -3.06053       -1.41640       -2.00969
  H      -3.23837       -2.77506       -0.87667
  C      -1.07848        2.24513       -1.42250
  H      -0.07308        2.32489       -1.84893
  H      -1.67341        1.63333       -2.10755
  H      -1.51862        3.24938       -1.38266
  C      -0.08594        2.51332        0.85075
  H       0.03161        2.09930        1.85773
  H       0.91348        2.59462        0.40081
  H      -0.49397        3.52793        0.93862
  Co      1.49914        0.23076       -0.14235
     41
6-Co-(Cp) quintet
  C       2.91015       -1.63093        0.15561
  C       3.52848       -0.73813       -0.76210
  C       3.62988        0.53431       -0.12846
  C       3.07853        0.41308        1.17764
  C       2.64426       -0.92171        1.35194
  H       4.07766        1.42370       -0.55239
  H       2.98853        1.20977        1.90410
  H       2.13568       -1.31455        2.22169
  H       2.67636       -2.67087       -0.03145
  H       3.88248       -0.98616       -1.75436
  C      -0.42911        0.23691       -0.12945
  C      -2.63719       -0.84564        0.17403
  C      -3.27109        0.55627        0.18775
  H      -4.18539        0.51814        0.79298
  H      -3.58170        0.80143       -0.83552
  C      -2.33527        1.63461        0.71563
  H      -2.13212        1.45880        1.77993
  H      -2.82073        2.61784        0.64757
  C      -1.00082        1.64692       -0.05191
  N      -1.33922       -0.76089       -0.54725
  C      -0.70654       -2.03919       -0.81630
  H       0.08829       -1.89207       -1.55792
  H      -0.25279       -2.49852        0.07841
  H      -1.41518       -2.74788       -1.25023
  C      -2.42487       -1.35993        1.61093
  H      -3.36069       -1.32831        2.18060
  H      -2.07331       -2.39770        1.60685
  H      -1.67386       -0.75486        2.12837
  C      -3.61130       -1.77413       -0.56493
  H      -4.62133       -1.63366       -0.16440
  H      -3.62916       -1.53726       -1.63429
  H      -3.36412       -2.83350       -0.44337
  C      -1.21186        2.20663       -1.47536
  H      -0.24819        2.28522       -1.99479
  H      -1.84895        1.54578       -2.07053
  H      -1.66707        3.20615       -1.45165
  C      -0.02087        2.56400        0.69162
  H       0.19622        2.17085        1.69123
  H       0.93360        2.65424        0.15131
  H      -0.43056        3.57642        0.79649
  Co      1.51283        0.05759       -0.41584
     46
6-Co-(Cp)(H)(CH3) singlet
  C      -1.87791       -1.13470        1.41049
  C      -2.51542        0.14530        1.47524
  C      -3.44761        0.20307        0.41798
  C      -3.40126       -1.02328       -0.29662
  C      -2.44719       -1.86421        0.34313
  H      -4.05794        1.05755        0.15838
  H      -3.98571       -1.27177       -1.17109
  H      -2.17965       -2.86658        0.03756
  H      -1.11038       -1.48877        2.08754
  H      -2.33230        0.91414        2.21096
  C       0.36707        0.20580       -0.14061
  C       2.75299       -0.73891       -0.03232
  C       3.24314        0.67795        0.28639
  H       3.45580        1.21657       -0.64325
  H       4.19668        0.59488        0.81912
  C       2.21813        1.44114        1.08911
  H       2.59446        2.43831        1.34604
  H       2.01210        0.92864        2.03827
  C       0.91743        1.57928        0.28593
  N       1.25956       -0.77561       -0.25185
  C       0.77224       -2.13275       -0.54258
  H       0.36031       -2.58183        0.36462
  H      -0.01633       -2.07295       -1.28834
  H       1.58023       -2.76105       -0.91027
  C       3.48010       -1.20001       -1.30659
  H       4.54639       -0.97462       -1.19920
  H       3.39619       -2.27263       -1.49960
  H       3.10136       -0.65784       -2.17887
  C       3.09155       -1.66323        1.14929
  H       4.17593       -1.67766        1.29887
  H       2.62196       -1.30585        2.07135
  H       2.76953       -2.69395        0.98098
  C      -0.07476        2.33847        1.17559
  H      -1.04828        2.44546        0.69976
  H      -0.21359        1.82524        2.13277
  H       0.32851        3.33692        1.38491
  C       1.17722        2.42088       -0.98675
  H       1.65582        1.84422       -1.78449
  H       0.24575        2.81917       -1.38653
  H       1.83136        3.26452       -0.73400
  H      -1.17572       -0.71001       -1.70577
  C      -1.81114        1.37460       -1.68335
  H      -1.93711        2.34772       -1.18426
  H      -1.03337        1.48534       -2.44525
  H      -2.74826        1.17207       -2.21795
  Co     -1.50067       -0.10009       -0.42168
     46
6-Co-(Cp)(H)(CH3) triplet
  C      -1.75620       -0.80197        1.48906
  C      -2.74223        0.21092        1.41298
  C      -3.80280       -0.27369        0.59018
  C      -3.44942       -1.53549        0.11690
  C      -2.15839       -1.86014        0.63526
  H      -4.69212        0.28207        0.32213
  H      -4.01828       -2.14163       -0.57605
  H      -1.63707       -2.79911        0.49689
  H      -0.84754       -0.77168        2.07796
  H      -2.73375        1.14924        1.95242
  C       0.54039        0.26230       -0.23852
  C       2.83424       -0.79023        0.02316
  C       3.38844        0.62394        0.20832
  H       3.57698        1.06539       -0.77773
  H       4.36059        0.54702        0.70798
  C       2.43679        1.50190        0.99626
  H       2.85364        2.50952        1.11204
  H       2.31077        1.10362        2.01081
  C       1.06879        1.58552        0.30545
  N       1.39438       -0.72125       -0.42396
  C       0.91205       -1.95763       -1.05448
  H       1.08579       -2.81762       -0.40195
  H      -0.15344       -1.85832       -1.24423
  H       1.42548       -2.11934       -2.00470
  C       3.69616       -1.49939       -1.02921
  H       4.74744       -1.39452       -0.74204
  H       3.48322       -2.56868       -1.10806
  H       3.57153       -1.03994       -2.01554
  C       2.87658       -1.57250        1.34543
  H       3.90727       -1.62541        1.71168
  H       2.26103       -1.09424        2.11238
  H       2.51763       -2.59810        1.21924
  C       0.06605        2.19971        1.29171
  H      -0.90675        2.36327        0.82475
  H      -0.08194        1.55557        2.16453
  H       0.44961        3.16486        1.64417
  C       1.15082        2.50773       -0.93406
  H       1.85246        2.13047       -1.68527
  H       0.17288        2.60770       -1.40961
  H       1.48614        3.50345       -0.62100
  H      -1.78555       -0.61421       -1.96795
  C      -2.27820        1.53088       -1.64014
  H      -2.28837        2.39834       -0.96668
  H      -1.63364        1.75085       -2.49703
  H      -3.29134        1.34530       -2.00434
  Co     -1.57229        0.00829       -0.61025
     46
6-Co-(Cp)(H)(CH3) quintet
  C      -1.70067       -1.25376        1.41926
  C      -2.54757       -0.17348        1.75300
  C      -3.60518       -0.14812        0.83257
  C      -3.42241       -1.21657       -0.08585
  C      -2.25061       -1.91386        0.28555
  H      -4.39430        0.59081        0.78780
  H      -4.07732       -1.47127       -0.90912
  H      -1.88082       -2.81919       -0.17766
  H      -0.79728       -1.54068        1.94550
  H      -2.38677        0.53585        2.55453
  C       0.51510        0.21735       -0.15744
  C       2.88643       -0.67758       -0.02263
  C       3.33203        0.76910        0.21829
  H       3.48550        1.26346       -0.74778
  H       4.31041        0.74083        0.71044
  C       2.32675        1.54986        1.03772
  H       2.68162        2.57347        1.20547
  H       2.20989        1.09359        2.02936
  C       0.96542        1.58459        0.33307
  N       1.40649       -0.73201       -0.31149
  C       0.91559       -2.05629       -0.72515
  H       0.52884       -2.59391        0.14352
  H       0.11641       -1.91061       -1.45604
  H       1.71296       -2.64045       -1.17912
  C       3.68256       -1.20391       -1.22811
  H       4.72901       -0.90589       -1.10709
  H       3.67044       -2.29309       -1.31922
  H       3.30945       -0.76660       -2.15984
  C       3.15597       -1.54436        1.21474
  H       4.23102       -1.56563        1.42081
  H       2.64195       -1.14946        2.09652
  H       2.82668       -2.57654        1.06184
  C      -0.07086        2.14822        1.31652
  H      -1.05943        2.22854        0.85999
  H      -0.15844        1.51042        2.20176
  H       0.24588        3.14594        1.64329
  C       1.01047        2.49727       -0.91237
  H       1.71480        2.13623       -1.66809
  H       0.02613        2.55855       -1.38035
  H       1.31260        3.50687       -0.61064
  H      -1.10368       -0.51788       -2.29590
  C      -2.56257        1.64712       -1.37738
  H      -2.85270        2.32522       -0.56860
  H      -1.93094        2.16395       -2.10744
  H      -3.45978        1.27842       -1.88417
  Co     -1.52890       -0.04187       -0.75260
     34
7-Co-(Cp) singlet
  C      -2.89230        0.91427        0.75204
  C      -2.83944        0.98467       -0.66991
  C      -3.06004       -0.31674       -1.18524
  C      -3.24679       -1.20443       -0.08259
  C      -3.13995       -0.43417        1.11403
  H      -3.09657       -0.58684       -2.23282
  H      -3.48252       -2.25921       -0.14377
  H      -3.25267       -0.80958        2.12319
  H      -2.78172        1.74388        1.43887
  H      -2.66437        1.87667       -1.25771
  C       0.52795        0.12611       -0.01001
  N       1.57240       -0.73370       -0.15126
  C       2.89072       -0.08958       -0.00166
  C       2.48771        1.36915       -0.27231
  C       0.30536        2.58169       -0.04415
  C       3.90544       -0.61238       -1.01568
  C       3.40778       -0.25752        1.43454
  H       2.63899        1.64064       -1.32970
  H       3.04328        2.08064        0.34830
  H      -0.69000        2.39415        0.35694
  H       0.21044        2.91708       -1.08708
  H       0.78998        3.37420        0.53647
  H       4.81635       -0.00494       -0.98296
  H       3.49519       -0.57070       -2.02957
  H       4.19155       -1.64665       -0.79696
  H       2.68298        0.14641        2.14859
  H       4.35823        0.27221        1.56175
  H       3.57939       -1.31234        1.67278
  C       1.41282       -2.16507       -0.05929
  H       1.71168       -2.55610        0.92232
  H       0.35585       -2.40121       -0.21432
  H       1.99652       -2.67406       -0.83359
  Co     -1.29530       -0.42334        0.02608
  N       1.07261        1.36655        0.05649
     34
7-Co-(Cp) triplet
  C      -2.93653        0.89642        0.79606
  C      -2.93911        0.99385       -0.62317
  C      -3.13496       -0.30395       -1.15300
  C      -3.25743       -1.21802       -0.06260
  C      -3.12761       -0.46369        1.14206
  H      -3.20448       -0.55608       -2.20367
  H      -3.48064       -2.27475       -0.13457
  H      -3.19428       -0.85859        2.14805
  H      -2.82125        1.71680        1.49337
  H      -2.81411        1.90120       -1.20041
  C       0.54592        0.11827       -0.03153
  N       1.59806       -0.73345       -0.15808
  C       2.90934       -0.07940        0.01025
  C       2.49941        1.37709       -0.26182
  C       0.30371        2.57139       -0.06712
  C       3.94067       -0.59329       -0.99141
  C       3.40864       -0.24636        1.45288
  H       2.66152        1.65220       -1.31678
  H       3.04257        2.09093        0.36698
  H      -0.70030        2.37324        0.30775
  H       0.23189        2.90830       -1.11150
  H       0.76503        3.36739        0.52750
  H       4.84832        0.01796       -0.94341
  H       3.54477       -0.54937       -2.01094
  H       4.22778       -1.62731       -0.77268
  H       2.67139        0.15086        2.15784
  H       4.35316        0.29054        1.59340
  H       3.58559       -1.30007        1.69192
  C       1.45118       -2.16711       -0.08419
  H       1.78451       -2.56956        0.88145
  H       0.39085       -2.40644       -0.20582
  H       2.01304       -2.66171       -0.88390
  Co     -1.28278       -0.42173       -0.01427
  N       1.08055        1.36343        0.04982
     39
7-Co-(Cp)(H)(CH3) singlet
  C       2.00331       -1.16649        1.32506
  C       2.79434       -1.51471        0.20343
  C       3.38816       -0.33065       -0.30807
  C       2.99813        0.75414        0.53420
  C       2.13974        0.24583        1.52947
  H       0.87332       -1.08806       -1.42312
  H       4.02556       -0.26260       -1.17814
  H       3.27777        1.79047        0.39864
  H       1.65623        0.81932        2.30971
  H       1.41914       -1.84318        1.93386
  H       2.89522       -2.50435       -0.22002
  C       1.19498        1.06489       -1.93164
  H       1.45734        2.09952       -1.66209
  H       1.91023        0.74470       -2.69900
  H       0.20559        1.09551       -2.40491
  C      -0.51507        0.14477       -0.00008
  N      -1.50935       -0.76953        0.01521
  C      -2.85294       -0.15838        0.08031
  C      -2.48368        1.22311        0.64074
  C      -0.36638        2.54901        0.60378
  C      -3.79959       -0.92018        1.00432
  C      -3.43599       -0.03750       -1.33440
  H      -2.60785        1.26915        1.73446
  H      -3.07659        2.02831        0.19330
  H      -0.77399        3.39196        0.03466
  H       0.68109        2.41241        0.34435
  H      -0.44824        2.77732        1.67609
  H      -4.71371       -0.33734        1.16068
  H      -3.33140       -1.09874        1.97767
  H      -4.09345       -1.88319        0.57477
  H      -2.75834        0.53485       -1.97626
  H      -4.40620        0.47059       -1.30430
  H      -3.58631       -1.02418       -1.78387
  C      -1.34355       -2.15981       -0.34371
  H      -1.62132       -2.34973       -1.38788
  H      -0.29440       -2.41929       -0.21781
  H      -1.95673       -2.78805        0.31003
  Co      1.29881       -0.14735       -0.39008
  N      -1.08058        1.33793        0.28777
     39
7-Co-(Cp)(H)(CH3) triplet
  C      -1.81146       -1.39396       -1.21759
  C      -2.60791       -1.75057       -0.09804
  C      -3.52587       -0.70110        0.14207
  C      -3.24447        0.33946       -0.77329
  C      -2.19191       -0.09794       -1.63050
  H      -0.92365       -0.29775        1.79453
  H      -4.24886       -0.66086        0.94565
  H      -3.76590        1.28602       -0.83793
  H      -1.76928        0.45772       -2.45822
  H      -1.01592       -1.99001       -1.64672
  H      -2.55345       -2.68372        0.44788
  C      -1.82536        1.51944        1.83191
  H      -1.94398        2.42432        1.21148
  H      -2.78945        1.32155        2.30981
  H      -1.08791        1.73721        2.60873
  C       0.65212        0.22305       -0.03314
  N       1.58441       -0.72584        0.13483
  C       2.97269       -0.23155       -0.01406
  C       2.70321        1.11074       -0.72099
  C       0.63208        2.52328       -0.92294
  C       3.82621       -1.17609       -0.85687
  C       3.59730       -0.00336        1.36899
  H       2.87117        1.04674       -1.80715
  H       3.32330        1.92291       -0.32607
  H       1.03412        3.41434       -0.42785
  H      -0.43466        2.45041       -0.70649
  H       0.76570        2.63474       -2.00779
  H       4.80206       -0.72213       -1.05988
  H       3.33732       -1.39152       -1.81242
  H       4.00315       -2.12241       -0.33515
  H       2.97743        0.68044        1.95778
  H       4.59786        0.43049        1.26531
  H       3.69667       -0.94282        1.92163
  C       1.29866       -2.04295        0.65677
  H       1.79328       -2.20632        1.62156
  H       0.22120       -2.11828        0.80206
  H       1.62573       -2.82034       -0.04288
  Co     -1.38865        0.14774        0.45763
  N       1.29074        1.33295       -0.44451
     18
OC-Co-(Cp) OA TS singlet
  C      -1.64349        0.51814        0.82312
  C      -1.78869        0.48622       -0.60294
  C      -1.40467       -0.79813       -1.06460
  C      -0.93895       -1.52392        0.06400
  C      -1.12871       -0.72117        1.24245
  H      -1.40648       -1.13981       -2.08957
  H      -0.54479       -2.53127        0.04961
  H      -0.88561       -1.00924        2.25548
  H      -1.84752        1.37280        1.45389
  H      -2.14633        1.30104       -1.21756
  H       0.73052        1.11753       -1.12019
  C       0.91412        2.06779        0.07575
  H       0.90753        2.07166        1.17111
  H       1.92679        2.32644       -0.24576
  H       0.22918        2.84413       -0.27649
  C       1.78247       -0.54009       -0.00586
  O       2.83272       -1.00626        0.05748
  Co      0.20824        0.17643       -0.13451
     18
OC-Co-(Cp) OA TS triplet
  C      -1.07589       -1.46578       -0.46125
  C      -1.10176       -1.19136        0.92872
  C      -1.63379        0.11554        1.09792
  C      -2.02637        0.60738       -0.17879
  C      -1.65900       -0.35053       -1.14063
  H      -1.77029        0.62329        2.04422
  H      -2.44708        1.58340       -0.37789
  H      -1.77740       -0.25592       -2.21127
  H      -0.72183       -2.37495       -0.92835
  H      -0.74063       -1.84123        1.71445
  H       0.92099        0.50180       -1.36652
  C       0.84621        2.10416        0.04670
  H       0.83439        2.25474        1.13837
  H       1.84087        2.34094       -0.33404
  H       0.11323        2.77901       -0.40166
  C       2.02826       -0.67641        0.18600
  O       3.12559       -0.87374       -0.05439
  Co      0.23989        0.24151       -0.06349
     29
(Me3)P-Co-(Cp) OA TS singlet
  C       1.74082       -0.72299       -1.28858
  C       2.52031        0.24394       -0.62085
  C       2.50934       -0.04051        0.78431
  C       1.71932       -1.19462        0.99745
  C       1.19582       -1.57695       -0.27481
  H       3.02383        0.53263        1.54367
  H       1.52251       -1.68098        1.94241
  H       0.55060       -2.42878       -0.45510
  H       1.56062       -0.79338       -2.35213
  H       3.03053        1.07951       -1.08247
  H       0.28768        1.44938        1.05711
  C       0.42282        2.37040       -0.05079
  H       0.41571        2.35784       -1.14766
  H      -0.44466        2.96001        0.26578
  H       1.32194        2.90519        0.27136
  P      -1.52490       -0.10355        0.00818
  C      -2.72077        1.26215        0.29609
  H      -2.58902        2.03523       -0.46654
  H      -3.75455        0.90231        0.26122
  H      -2.53274        1.71356        1.27477
  C      -2.14417       -1.37413        1.18858
  H      -3.21041       -1.58409        1.04737
  H      -1.57811       -2.30110        1.05600
  H      -1.97825       -1.02286        2.21119
  C      -2.14119       -0.78096       -1.59112
  H      -3.21085       -1.01649       -1.55635
  H      -1.96094       -0.05006       -2.38518
  H      -1.58487       -1.69014       -1.83887
  Co      0.57002        0.33583        0.13293
     29
(Me3)P-Co-(Cp) OA TS triplet
  C       1.53985       -1.17918       -1.10024
  C       2.49973       -0.13546       -0.94509
  C       2.82538       -0.03830        0.42846
  C       2.02697       -0.96931        1.13387
  C       1.25835       -1.69680        0.18700
  H       3.49858        0.68365        0.87110
  H       2.02715       -1.12561        2.20440
  H       0.56894       -2.50111        0.41357
  H       1.12208       -1.52984       -2.03540
  H       2.93271        0.45255       -1.74428
  H       0.16620        1.26232        1.23625
  C       0.73947        2.46127       -0.06694
  H       0.63723        2.51722       -1.16554
  H       0.00008        3.13730        0.36930
  H       1.73982        2.80875        0.20233
  P      -1.70952       -0.10536       -0.03389
  C      -2.23749       -0.89758        1.53841
  H      -1.99235       -0.23263        2.37163
  H      -3.31138       -1.11414        1.55213
  H      -1.68213       -1.82972        1.67970
  C      -2.40110       -1.26475       -1.28686
  H      -3.46254       -1.47951       -1.11974
  H      -2.27956       -0.83720       -2.28707
  H      -1.84014       -2.20426       -1.25314
  C      -2.86480        1.32105       -0.13880
  H      -3.91124        1.01844       -0.02262
  H      -2.60965        2.03902        0.64658
  H      -2.74396        1.82315       -1.10362
  Co      0.60981        0.48468        0.04422
     43
1-Co-(Cp) OA TS singlet
  C      -2.68644        1.25807       -0.01685
  C      -2.29898        0.76870       -1.30653
  C      -2.75626       -0.57300       -1.44912
  C      -3.34301       -0.94255       -0.21303
  C      -3.29970        0.18553        0.66132
  H      -0.94244       -1.77867        0.47326
  H      -2.65763       -1.19303       -2.32913
  H      -3.74939       -1.91422        0.03484
  H      -3.66251        0.19904        1.68120
  H      -2.53694        2.25792        0.36774
  H      -1.80567        1.34273       -2.07919
  C      -0.85067       -1.33994        1.84803
  H      -0.96766       -0.43297        2.45277
  H      -1.55808       -2.08097        2.23681
  H       0.16487       -1.71373        2.02541
  C       0.44134        0.06529       -0.14467
  N       1.46134       -0.75492       -0.39688
  C       1.04835        1.44800        0.14491
  C       2.82864       -0.23378       -0.14384
  C       2.56748        1.27684       -0.08668
  C       0.50104        2.52813       -0.79605
  C       0.73040        1.83781        1.59753
  C       3.80038       -0.58544       -1.27388
  C       3.34466       -0.79217        1.18915
  H       2.85200        1.73099       -1.04246
  H       3.16603        1.75999        0.69227
  H       0.61611        2.23313       -1.84501
  H       1.05512        3.46225       -0.64283
  H      -0.55478        2.72703       -0.60845
  H       1.10985        1.09717        2.30975
  H      -0.35123        1.91249        1.73991
  H       1.18678        2.80612        1.83503
  H       4.72171       -0.00758       -1.14679
  H       3.36906       -0.33257       -2.24821
  H       4.07844       -1.64451       -1.27583
  H       2.66742       -0.53310        2.00867
  H       4.33349       -0.37730        1.41201
  H       3.43846       -1.88316        1.15280
  C       1.29317       -2.15800       -0.73399
  H       2.07498       -2.47202       -1.42938
  H       1.33634       -2.79319        0.15823
  H       0.31510       -2.27942       -1.19861
  Co     -1.32782       -0.41737        0.08836
     43
1-Co-(Cp) OA TS triplet
  C      -2.81961        0.13535       -1.32914
  C      -1.87994       -0.91685       -1.49538
  C      -2.09437       -1.85238       -0.45625
  C      -3.20962       -1.41105        0.31107
  C      -3.67102       -0.20470       -0.24288
  H      -1.18625       -0.00084        1.89723
  H      -1.54858       -2.77504       -0.30571
  H      -3.61874       -1.91119        1.17910
  H      -4.47581        0.40701        0.14282
  H      -2.92144        1.00367       -1.96872
  H      -1.11629       -0.97613       -2.26046
  C      -2.01328        1.68480        1.60716
  H      -2.08885        2.47045        0.83521
  H      -3.00897        1.54205        2.03591
  H      -1.34768        2.05052        2.39435
  C       0.58353        0.15251        0.10270
  N       1.46574       -0.78358        0.34000
  C       1.32269        1.33730       -0.50019
  C       2.88620       -0.50930       -0.03824
  C       2.72971        0.79223       -0.84547
  C       0.58638        1.85476       -1.74123
  C       1.37825        2.45372        0.55893
  C       3.43707       -1.65460       -0.88966
  C       3.74071       -0.32100        1.22093
  H       2.79133        0.57085       -1.91700
  H       3.52436        1.50824       -0.61449
  H       0.47823        1.06785       -2.49544
  H       1.13851        2.68831       -2.19099
  H      -0.41705        2.20772       -1.48099
  H       1.87587        2.12151        1.47574
  H       0.37130        2.78238        0.82934
  H       1.93031        3.31300        0.16128
  H       4.42366       -1.38071       -1.27717
  H       2.77839       -1.85578       -1.74120
  H       3.55123       -2.57769       -0.31125
  H       3.34669        0.48083        1.85160
  H       4.76487       -0.06137        0.93402
  H       3.79003       -1.23626        1.82008
  C       1.11865       -2.05489        0.95868
  H       1.09099       -2.84992        0.20740
  H       1.85453       -2.31574        1.72398
  H       0.13410       -1.94872        1.41244
  Co     -1.44249        0.15721        0.44284
     46
6-Co-(Cp) OA TS singlet
  C       1.80845       -0.51445       -1.64654
  C       2.83865        0.37946       -1.25855
  C       3.54142       -0.24829       -0.19671
  C       3.02349       -1.56346       -0.00722
  C       1.94631       -1.73471       -0.90044
  H       4.36052        0.18649        0.36181
  H       3.37879       -2.28385        0.71732
  H       1.33914       -2.62223       -1.02098
  H       1.07873       -0.34576       -2.42926
  H       3.02495        1.36431       -1.66390
  C      -0.35847        0.22876        0.20143
  C      -2.70563       -0.74358       -0.05398
  C      -3.22252        0.67408       -0.31116
  H      -3.47991        1.14766        0.64314
  H      -4.15534        0.59789       -0.88114
  C      -2.19924        1.51650       -1.04207
  H      -2.58942        2.52716       -1.21311
  H      -1.99258        1.09270       -2.03318
  C      -0.89393        1.60111       -0.24152
  N      -1.27115       -0.72311        0.40134
  C      -0.84728       -1.98194        1.02473
  H      -1.11545       -2.84054        0.40299
  H       0.23203       -1.94031        1.14622
  H      -1.32098       -2.09097        2.00436
  C      -3.60490       -1.38211        1.01317
  H      -4.64985       -1.24595        0.71536
  H      -3.43344       -2.45514        1.13164
  H      -3.46549       -0.89433        1.98395
  C      -2.77117       -1.56639       -1.35339
  H      -3.80299       -1.60072       -1.71898
  H      -2.14178       -1.12545       -2.13163
  H      -2.44168       -2.59791       -1.20130
  C       0.11946        2.38575       -1.08135
  H       1.07305        2.49362       -0.56364
  H       0.31277        1.89253       -2.03865
  H      -0.28430        3.38430       -1.29035
  C      -1.12989        2.38958        1.07049
  H      -1.72506        1.82869        1.79770
  H      -0.18071        2.64204        1.54564
  H      -1.65602        3.32471        0.84284
  H       1.42039       -0.27674        1.82974
  C       1.88253        1.06930        2.01959
  H       2.03894        1.98873        1.44013
  H       1.12929        1.29305        2.78288
  H       2.82267        0.84925        2.53641
  Co      1.50215       -0.08478        0.37318
     46
6-Co-(Cp) OA TS triplet
  C       2.89572        0.42432       -1.51401
  C       3.20753        1.05558       -0.28503
  C       3.54454        0.04532        0.65712
  C       3.42245       -1.21187        0.00819
  C       3.00983       -0.97424       -1.32976
  H       3.84421        0.20563        1.68426
  H       3.60509       -2.17914        0.45681
  H       2.82523       -1.73207       -2.08059
  H       2.56300        0.92200       -2.41536
  H       3.20480        2.12230       -0.09934
  C      -0.42967        0.38706       -0.36925
  C      -2.72792       -0.64993       -0.32923
  C      -2.98775        0.40323        0.75616
  H      -2.50268        0.08019        1.68592
  H      -4.06497        0.43899        0.95303
  C      -2.44695        1.76425        0.35504
  H      -2.73805        2.52926        1.08447
  H      -2.87973        2.07000       -0.60569
  C      -0.91442        1.69632        0.24446
  N      -1.33935       -0.47100       -0.85291
  C      -0.80003       -1.59856       -1.60301
  H      -0.01459       -1.23646       -2.26717
  H      -0.36966       -2.34507       -0.91824
  H      -1.57450       -2.07729       -2.20629
  C      -2.85627       -2.03873        0.31642
  H      -3.81088       -2.10250        0.84978
  H      -2.83522       -2.84809       -0.41960
  H      -2.04645       -2.19671        1.03690
  C      -3.73499       -0.50029       -1.47757
  H      -4.75317       -0.65168       -1.10305
  H      -3.67526        0.49355       -1.93067
  H      -3.56234       -1.23891       -2.26689
  C      -0.41938        2.80046       -0.71211
  H       0.67354        2.80023       -0.77347
  H      -0.81615        2.64777       -1.72196
  H      -0.75212        3.78448       -0.35778
  C      -0.27674        1.92852        1.62408
  H      -0.60976        1.18695        2.35536
  H       0.81676        1.86500        1.57221
  H      -0.53543        2.92986        1.98963
  H       0.44562       -0.89657        1.32637
  C       0.03270       -1.73813        3.13424
  H       0.86644       -1.28548        3.65665
  H      -0.95434       -1.30895        3.26718
  H       0.11141       -2.77664        2.83523
  Co      1.40010       -0.24680        0.13068
     39
7-Co-(Cp) OA TS singlet
  C       1.77422       -0.50882        1.59279
  C       1.89409       -1.67274        0.75950
  C       2.89352       -1.40024       -0.20032
  C       3.38449       -0.08224        0.03838
  C       2.73881        0.45029        1.18834
  H       1.10665       -0.02295       -1.85362
  H       3.21971       -2.05959       -0.99319
  H       4.14278        0.41788       -0.55022
  H       2.92613        1.41215        1.64684
  H       1.09102       -0.40699        2.42699
  H       1.33822       -2.59523        0.86920
  C       1.44414        1.39785       -1.82573
  H       1.74405        2.22279       -1.16272
  H       2.23627        1.31022       -2.57965
  H       0.53460        1.72492       -2.34477
  C      -0.52400        0.26166       -0.13087
  N      -1.49536       -0.63060       -0.42702
  C      -2.82560       -0.23030        0.07291
  C      -2.58775        1.27794        0.27145
  C      -0.47688        2.59449        0.68354
  C      -3.11091       -0.92262        1.41273
  C      -3.93581       -0.50797       -0.93767
  H      -3.07219        1.66251        1.17581
  H      -2.94880        1.86246       -0.58899
  H       0.55137        2.36882        0.96903
  H      -0.99060        3.08410        1.51775
  H      -0.46430        3.27874       -0.17529
  H      -4.07742       -0.59835        1.81386
  H      -2.32950       -0.67863        2.14024
  H      -3.14371       -2.01043        1.29284
  H      -3.67845       -0.09287       -1.91703
  H      -4.87160       -0.04976       -0.59934
  H      -4.11819       -1.58157       -1.05035
  C      -1.19783       -1.99679       -0.79730
  H      -0.26583       -1.98977       -1.36380
  H      -1.05775       -2.63101        0.08719
  H      -2.00404       -2.40764       -1.41147
  Co      1.32461        0.02798       -0.35968
  N      -1.14117        1.35369        0.36926
     39
7-Co-(Cp) OA TS triplet
  C      -1.79325       -1.38207       -1.23843
  C      -2.59261       -1.74862       -0.12504
  C      -3.51522       -0.70318        0.11705
  C      -3.23814        0.34231       -0.79423
  C      -2.17909       -0.08588       -1.64804
  H      -0.98099       -0.21302        1.82339
  H      -4.24515       -0.67233        0.91504
  H      -3.76940        1.28346       -0.86150
  H      -1.75814        0.47365       -2.47420
  H      -0.99282       -1.97195       -1.66743
  H      -2.53854       -2.68543        0.41489
  C      -1.84251        1.43272        1.92034
  H      -1.88869        2.35486        1.31409
  H      -2.84339        1.24641        2.31929
  H      -1.16322        1.62485        2.75499
  C       0.65038        0.24420       -0.00306
  N       1.57468       -0.71344        0.16039
  C       2.96582       -0.23964       -0.02046
  C       2.70074        1.10018       -0.73393
  C       0.64304        2.53280       -0.92034
  C       3.78930       -1.20290       -0.87212
  C       3.62170       -0.00885        1.34760
  H       2.84697        1.02425       -1.82250
  H       3.33946        1.90710       -0.35836
  H       0.76004        2.62545       -2.00890
  H       1.06114        3.42812       -0.44656
  H      -0.42159        2.47377       -0.68846
  H       4.76646       -0.76356       -1.09957
  H       3.27769       -1.42033       -1.81521
  H       3.96480       -2.14679       -0.34557
  H       3.02493        0.69038        1.94212
  H       4.62684        0.40775        1.22016
  H       3.71681       -0.94482        1.90693
  C       1.28022       -2.02374        0.69455
  H       1.78934       -2.18871        1.65154
  H       0.20388       -2.08296        0.85637
  H       1.58424       -2.80946       -0.00615
  Co     -1.38535        0.16307        0.44586
  N       1.29698        1.34380       -0.43267
     13
OC-Rh-(Cp) singlet
  C      -0.73189        1.41041        0.00226
  C      -1.27600        0.76228       -1.17916
  C      -1.94277       -0.37717       -0.72778
  C      -1.94315       -0.37959        0.72535
  C      -1.27699        0.75858        1.18104
  Rh      0.28479       -0.42856       -0.00031
  H      -2.41071       -1.13084       -1.34801
  H      -2.41151       -1.13532        1.34277
  H      -1.13797        1.06998        2.20605
  H      -0.20179        2.35436        0.00397
  H      -1.13608        1.07704       -2.20302
  C       2.04514        0.09961        0.00002
  O       3.15457        0.42564        0.00021
     13
OC-Rh-(Cp) triplet
  C      -0.94470        1.53554        0.00162
  C      -1.29054        0.77917       -1.15161
  C      -1.88758       -0.44187       -0.71078
  C      -1.88830       -0.44363        0.70825
  C      -1.29173        0.77638        1.15265
  Rh      0.29317       -0.45102       -0.00002
  H      -2.28342       -1.22092       -1.34876
  H      -2.28492       -1.22415        1.34392
  H      -1.16297        1.08323        2.18132
  H      -0.47388        2.50931        0.00305
  H      -1.16067        1.08845       -2.17941
  C       2.11489        0.07375       -0.00004
  O       3.16261        0.54802        0.00001
     18
OC-Rh-(Cp)(H)(CH3) singlet
  C       1.36353       -0.69026        1.29786
  C       1.41901       -1.48825        0.10346
  C       1.77144       -0.64673       -0.97437
  C       1.89301        0.68830       -0.46959
  C       1.67474        0.63938        0.94366
  H      -0.79849        0.47645       -1.59869
  H       1.90344       -0.94953       -2.00368
  H       2.18377        1.56009       -1.03867
  H       1.70437        1.48648        1.61553
  H       1.14215       -1.05184        2.29259
  H       1.24193       -2.55369        0.04637
  C      -1.13563        1.93515        0.22797
  H      -1.23659        2.02908        1.31356
  H      -0.47591        2.72262       -0.14618
  H      -2.11838        2.06108       -0.23108
  Rh     -0.23719        0.10284       -0.20018
  C      -1.88724       -0.67047        0.06175
  O      -2.93325       -1.12640        0.20175
     18
OC-Rh-(Cp)(H)(CH3) triplet
  C       1.15503       -1.42304        0.93517
  C       1.01176       -1.73020       -0.43962
  C       1.54193       -0.64685       -1.19204
  C       2.08259        0.29604       -0.27536
  C       1.80502       -0.16340        1.03709
  H      -1.11121        0.99444       -1.17224
  H       1.59189       -0.58556       -2.27057
  H       2.57069        1.22498       -0.53559
  H       2.07681        0.33925        1.95599
  H       0.83396       -2.04126        1.76282
  H       0.53406       -2.61008       -0.84937
  C      -0.07461        2.39175        0.10323
  H      -1.04057        2.79886        0.42060
  H       0.67570        2.56835        0.87933
  H       0.22982        2.89127       -0.81858
  Rh     -0.31921        0.30608       -0.02596
  C      -2.00248       -0.73992        0.02989
  O      -3.13901       -0.90752        0.07570
     24
(Me)3P-Rh-(Cp) singlet
  C      -1.46320        1.44135        0.00116
  C      -1.96755        0.77476       -1.16901
  C      -2.65947       -0.36950       -0.71966
  C      -2.65976       -0.37074        0.71826
  C      -1.96817        0.77284        1.16992
  Rh     -0.46057       -0.50576       -0.00012
  H      -3.14152       -1.10923       -1.34565
  H      -3.14215       -1.11152        1.34275
  H      -1.83031        1.08441        2.19562
  H      -0.92101        2.37923        0.00208
  H      -1.82909        1.08804       -2.19411
  P       1.73152        0.02034       -0.00001
  C       2.94802       -1.36579       -0.00148
  H       3.97928       -0.99503       -0.00131
  H       2.79381       -1.98910        0.88437
  H       2.79352       -1.98747       -0.88843
  C       2.33548        1.02951        1.41987
  H       3.39805        1.28122        1.32353
  H       1.75116        1.95298        1.47541
  H       2.17613        0.47495        2.34894
  C       2.33492        1.03208       -1.41830
  H       3.39754        1.28356       -1.32195
  H       2.17513        0.47923       -2.34832
  H       1.75062        1.95568       -1.47189
     24
(Me)3P-Rh-(Cp) triplet
  C      -1.63309        1.51734        0.00184
  C      -2.00281        0.77301       -1.15202
  C      -2.62589       -0.43413       -0.71278
  C      -2.62705       -0.43604        0.70964
  C      -2.00465        0.76992        1.15309
  Rh     -0.46652       -0.52024        0.00012
  H      -3.05416       -1.19599       -1.35066
  H      -3.05642       -1.19956        1.34478
  H      -1.87658        1.07777        2.18203
  H      -1.15059        2.48634        0.00352
  H      -1.87309        1.08358       -2.17994
  P       1.78011        0.00716        0.00009
  C       3.10009       -1.28011        0.00768
  H       4.10181       -0.83493        0.00685
  H       2.98945       -1.90976        0.89555
  H       2.99164       -1.91801       -0.87455
  C       2.30010        1.06066        1.41907
  H       3.34602        1.37599        1.32948
  H       1.65727        1.94469        1.45968
  H       2.16906        0.50553        2.35222
  C       2.30365        1.04756       -1.42725
  H       3.34938        1.36362       -1.33800
  H       2.17484        0.48392       -2.35560
  H       1.66098        1.93122       -1.47750
     29
(Me)3P-Rh-(Cp)(H)(CH3) singlet
  C       1.69204       -0.96405        1.26530
  C       1.63752       -1.67104        0.01421
  C       2.26623       -0.87407       -0.96866
  C       2.68095        0.34875       -0.35184
  C       2.34362        0.26726        1.03544
  H       0.00024        0.80225       -1.64597
  H       2.39897       -1.13467       -2.00966
  H       3.22149        1.15335       -0.83026
  H       2.53336        1.03320        1.77565
  H       1.33080       -1.32681        2.21838
  H       1.22290       -2.65867       -0.13839
  C      -0.05153        2.24660        0.24800
  H      -0.13569        2.34272        1.33857
  H       0.75610        2.90324       -0.09278
  H      -0.97987        2.62480       -0.19675
  Rh      0.44962        0.29148       -0.24677
  P      -1.70629       -0.22033        0.00816
  C      -2.87160        0.44839       -1.24017
  H      -3.90862        0.18644       -1.00450
  H      -2.77176        1.53636       -1.27872
  H      -2.60693        0.04967       -2.22314
  C      -2.48624        0.30893        1.58631
  H      -3.54080        0.01685        1.63698
  H      -1.94425       -0.14364        2.42199
  H      -2.40649        1.39549        1.67863
  C      -2.09752       -2.01660       -0.01972
  H      -1.54732       -2.51778        0.78211
  H      -3.16986       -2.19947        0.11083
  H      -1.77174       -2.44006       -0.97404
     29
(Me)3P-Rh-(Cp)(H)(CH3) triplet
  C       0.88703       -1.91511       -0.37755
  C       1.81129       -1.20165       -1.18471
  C       2.70555       -0.52032       -0.32408
  C       2.28062       -0.73926        1.01223
  C       1.16471       -1.61502        0.98014
  H      -0.07558        1.50002       -1.11966
  H       3.52353        0.11526       -0.63451
  H       2.75654       -0.34889        1.90227
  H       0.63910       -2.00700        1.84141
  H       0.09815       -2.56175       -0.74202
  H       1.86210       -1.22471       -2.26506
  C       1.60387        2.33407        0.08814
  H       0.93978        3.08440        0.53725
  H       2.45799        2.17093        0.75288
  H       1.96126        2.72557       -0.86744
  Rh      0.50110        0.54642       -0.02109
  P      -1.82107       -0.05630        0.01543
  C      -2.87509        1.34513        0.56543
  H      -3.94051        1.09311        0.52589
  H      -2.61009        1.62042        1.59073
  H      -2.68168        2.20857       -0.07714
  C      -2.44192       -1.43186        1.07252
  H      -3.52869       -1.54864        0.99562
  H      -1.96106       -2.36803        0.77395
  H      -2.17660       -1.23347        2.11538
  C      -2.54660       -0.47290       -1.61993
  H      -2.05565       -1.36737       -2.01479
  H      -3.62566       -0.65146       -1.55682
  H      -2.35301        0.35021       -2.31327
     38
1-Rh-(Cp) singlet
  C      -2.43056        1.21454        0.23170
  C      -2.78326        0.66149       -1.06611
  C      -3.37156       -0.59439       -0.83291
  C      -3.41132       -0.81514        0.58424
  C      -2.91436        0.32367        1.25017
  H      -3.72428       -1.28598       -1.58637
  H      -3.80120       -1.70525        1.06213
  H      -2.87456        0.48510        2.31798
  H      -2.05345        2.21529        0.40017
  H      -2.64679        1.14694       -2.02241
  C       0.61803        0.13944       -0.10089
  N       1.55910       -0.82481       -0.16511
  C       1.33692        1.48078       -0.06224
  C       2.95945       -0.40423       -0.01393
  C       2.82754        1.11072       -0.28624
  C       0.82023        2.40741       -1.16837
  C       1.11275        2.13870        1.30889
  C       3.85570       -1.08834       -1.04945
  C       3.46194       -0.71448        1.40327
  H       3.10473        1.31297       -1.32695
  H       3.50162        1.69371        0.34968
  H       0.92275        1.93618       -2.15162
  H       1.38445        3.34811       -1.17317
  H      -0.23793        2.63876       -1.01826
  H       1.47027        1.50375        2.12561
  H       0.04797        2.31984        1.47811
  H       1.64541        3.09605        1.35908
  H       4.85805       -0.64801       -1.02005
  H       3.44725       -0.95606       -2.05643
  H       3.96326       -2.16133       -0.85389
  H       2.82241       -0.24838        2.15846
  H       4.48362       -0.34276        1.53670
  H       3.47174       -1.79520        1.58636
  C       1.10083       -2.18697       -0.04912
  H       0.94593       -2.48304        0.99604
  H       0.13734       -2.26723       -0.60046
  H       1.78984       -2.88877       -0.52704
  Rh     -1.17036       -0.47067       -0.01715
     38
1-Rh-(Cp) triplet
  C      -2.60030       -1.35393        0.94407
  C      -2.35512       -0.10882        1.58852
  C      -2.93820        0.92160        0.80207
  C      -3.54951        0.31269       -0.33464
  C      -3.34166       -1.08964       -0.24518
  H      -2.94544        1.97741        1.03864
  H      -4.10768        0.82540       -1.10665
  H      -3.70807       -1.83155       -0.94252
  H      -2.31024       -2.32967        1.31055
  H      -1.82393        0.02947        2.52119
  C       0.69402        0.10897       -0.28264
  N       1.60518       -0.84531       -0.17704
  C       1.40059        1.44355       -0.03800
  C       2.99771       -0.42556        0.13787
  C       2.90657        1.09583       -0.07151
  C       1.03256        2.46251       -1.12208
  C       0.95961        1.98539        1.33347
  C       3.99072       -1.07674       -0.82791
  C       3.34859       -0.79993        1.58423
  H       3.32471        1.35487       -1.05089
  H       3.48111        1.64270        0.68272
  H       1.27655        2.08285       -2.12022
  H       1.58334        3.39811       -0.96472
  H      -0.04045        2.67931       -1.09703
  H       1.18501        1.28287        2.14251
  H      -0.11947        2.16327        1.33901
  H       1.47644        2.92900        1.54437
  H       4.98500       -0.64484       -0.67366
  H       3.69617       -0.89672       -1.86721
  H       4.06938       -2.15757       -0.66843
  H       2.64012       -0.35826        2.29024
  H       4.35137       -0.43324        1.82706
  H       3.34902       -1.88498        1.73237
  C       1.30059       -2.25869       -0.32359
  H       1.70037       -2.82541        0.52302
  H       0.21573       -2.36971       -0.35279
  H       1.73310       -2.65159       -1.24950
  Rh     -1.29612       -0.07484       -0.49971
     43
1-Rh-(Cp)(H)(CH3) singlet
  C       1.83698       -1.44545        1.26574
  C       2.58547       -1.79322        0.11939
  C       3.41497       -0.68039       -0.21794
  C       3.20691        0.32835        0.76914
  C       2.23647       -0.12968        1.68572
  H       0.87049       -0.37437       -1.87790
  H       4.12338       -0.63671       -1.03351
  H       3.69740        1.29266        0.79488
  H       1.88638        0.39342        2.56465
  H       1.12383       -2.08081        1.77603
  H       2.53090       -2.73183       -0.41812
  C       1.42568        1.85390       -1.39814
  H       1.39374        2.68102       -0.67595
  H       2.40859        1.87234       -1.88408
  H       0.67543        2.03728       -2.17211
  C      -0.67875        0.17788       -0.12649
  N      -1.54140       -0.81088       -0.31936
  C      -1.45753        1.34423        0.49908
  C      -2.94262       -0.58542        0.12476
  C      -2.78835        0.70266        0.94659
  C      -0.71433        1.96310        1.68480
  C      -1.70350        2.42849       -0.56836
  C      -3.43786       -1.73531        1.00899
  C      -3.86137       -0.43087       -1.09275
  H      -2.73396        0.44745        2.01123
  H      -3.64356        1.37254        0.81473
  H      -0.52074        1.21431        2.46026
  H      -1.31901        2.76526        2.12467
  H       0.24593        2.37806        1.36841
  H      -2.11226        2.01133       -1.49397
  H      -0.78107        2.95096       -0.81920
  H      -2.41995        3.16070       -0.17813
  H      -4.36463       -1.42763        1.50439
  H      -2.69978       -1.97457        1.78164
  H      -3.65961       -2.64360        0.43947
  H      -3.54752        0.40045       -1.72947
  H      -4.88833       -0.24316       -0.76240
  H      -3.86696       -1.34353       -1.69897
  C      -1.20004       -2.05028       -1.00497
  H      -1.36412       -1.94690       -2.08219
  H      -0.14465       -2.24709       -0.83012
  H      -1.80662       -2.87164       -0.62014
  Rh      1.24831        0.03405       -0.42893
     43
1-Rh-(Cp)(H)(CH3) triplet
  C       1.68433       -0.93034        1.45709
  C       2.18518       -1.85846        0.51816
  C       3.46440       -1.38857        0.07135
  C       3.68638       -0.13264        0.63388
  C       2.58054        0.18313        1.47721
  H       2.02512       -0.35626       -1.87876
  H       4.08408       -1.87380       -0.67097
  H       4.52882        0.51762        0.43750
  H       2.49542        1.05400        2.11523
  H       0.80436       -1.05693        2.07486
  H       1.75057       -2.82254        0.28675
  C       1.31143        1.89626       -1.65957
  H       1.11613        2.72709       -0.96600
  H       2.28445        2.06601       -2.12872
  H       0.54055        1.91175       -2.43859
  C      -0.77143        0.22751       -0.12180
  N      -1.59179       -0.74777       -0.43570
  C      -1.56385        1.26040        0.67157
  C      -2.98143       -0.67292        0.10834
  C      -2.84912        0.50749        1.08673
  C      -0.77503        1.76936        1.88102
  C      -1.87501        2.44614       -0.26220
  C      -3.33227       -1.97525        0.83261
  C      -3.98778       -0.41041       -1.01822
  H      -2.73762        0.12331        2.10721
  H      -3.73530        1.14964        1.07321
  H      -0.50550        0.95182        2.55790
  H      -1.37449        2.49414        2.44427
  H       0.14932        2.25959        1.55928
  H      -2.40265        2.13019       -1.16704
  H      -0.95797        2.94928       -0.57488
  H      -2.50560        3.16931        0.26741
  H      -4.29057       -1.85592        1.34827
  H      -2.56989       -2.22368        1.57850
  H      -3.42999       -2.81650        0.13831
  H      -3.75557        0.51169       -1.55705
  H      -4.99287       -0.31617       -0.59468
  H      -4.00906       -1.23306       -1.74039
  C      -1.19683       -1.90547       -1.22764
  H      -0.28038       -1.66410       -1.76743
  H      -1.00923       -2.76339       -0.57495
  H      -1.98955       -2.16194       -1.93561
  Rh      1.29851        0.18369       -0.52522
     45
2-Rh-(Cp) singlet
  C      -2.23070        1.52194        0.04994
  C      -2.93484        0.97062       -1.09157
  C      -3.81993       -0.00047       -0.59251
  C      -3.72842       -0.01329        0.84046
  C      -2.80474        0.96591        1.25139
  H      -4.47049       -0.63253       -1.18282
  H      -4.29989       -0.65938        1.49464
  H      -2.55809        1.24058        2.26717
  H      -1.54230        2.35755        0.01287
  H      -2.80661        1.26369       -2.12408
  C       0.29551       -0.47897       -0.16952
  N       0.88252       -1.69213       -0.20168
  C       2.34312       -1.72612       -0.05492
  C       2.69344       -0.25675       -0.37751
  C       2.97505       -2.69468       -1.05746
  C       2.72982       -2.12466        1.37669
  H       3.02445       -0.18739       -1.41914
  H       3.52253        0.09192        0.24581
  H       4.06573       -2.59762       -1.03208
  H       2.63001       -2.47500       -2.07280
  H       2.73331       -3.73803       -0.82427
  H       2.28310       -1.44495        2.10842
  H       3.81807       -2.09823        1.49854
  H       2.39198       -3.14200        1.60573
  C       0.01899       -2.83221       -0.01757
  H      -0.18374       -3.03255        1.04208
  H      -0.93902       -2.61585       -0.54196
  H       0.42960       -3.73151       -0.48519
  C       1.39310        0.57420       -0.18016
  C       1.38066        1.30979        1.17874
  C       1.15182        1.61421       -1.31051
  C       2.51466        2.34502        1.29984
  H       1.43053        0.59128        2.00400
  C       1.60086        3.03907       -0.94251
  H       1.68142        1.28452       -2.21239
  H       0.08773        1.61363       -1.56395
  H       2.20832        3.10983        2.02318
  H       3.41648        1.87928        1.71452
  C       2.84273        3.00837       -0.05203
  H       1.78900        3.61372       -1.85599
  H       3.23815        4.01761        0.10623
  H       3.63096        2.44362       -0.56818
  H       0.79486        3.56297       -0.41043
  H       0.40671        1.80041        1.27671
  Rh     -1.58861       -0.48895       -0.01333
     45
2-Rh-(Cp) triplet
  C      -2.83374        1.41117        0.71897
  C      -3.65139        0.88851       -0.32751
  C      -3.84440       -0.49713       -0.08162
  C      -3.14629       -0.83770        1.11445
  C      -2.52559        0.34478        1.60655
  H      -4.44220       -1.17107       -0.68112
  H      -3.12544       -1.81183        1.58469
  H      -1.92774        0.42121        2.50536
  H      -2.52781        2.44291        0.83184
  H      -4.08210        1.45664       -1.14125
  C       0.35740       -0.53277       -0.34056
  N       0.95389       -1.69956       -0.15515
  C       2.42014       -1.67987        0.08435
  C       2.76298       -0.22576       -0.27920
  C       3.13274       -2.68036       -0.82870
  C       2.72378       -2.00121        1.55423
  H       3.17860       -0.19217       -1.29229
  H       3.52497        0.17768        0.39365
  H       4.21574       -2.54206       -0.74515
  H       2.84656       -2.52340       -1.87403
  H       2.90814       -3.71715       -0.55573
  H       2.22141       -1.29882        2.22495
  H       3.80244       -1.93359        1.73028
  H       2.40892       -3.01575        1.82038
  C       0.24240       -2.96621       -0.14136
  H       0.49092       -3.53424        0.76056
  H      -0.82760       -2.75348       -0.15058
  H       0.50400       -3.56403       -1.02045
  C       1.42689        0.55596       -0.23538
  C       1.21961        1.29303        1.10945
  C       1.28368        1.59883       -1.37725
  C       2.31875        2.33827        1.37552
  H       1.16160        0.58092        1.94010
  C       1.70092        3.02415       -0.96854
  H       1.87617        1.26712       -2.23860
  H       0.23740        1.61088       -1.70517
  H       1.91184        3.10115        2.04947
  H       3.16179        1.88134        1.90758
  C       2.81607        3.00269        0.07659
  H       2.01082        3.58608       -1.85614
  H       3.17609        4.01628        0.28387
  H       3.67238        2.44799       -0.32974
  H       0.83606        3.55728       -0.55257
  H       0.23705        1.77475        1.06279
  Rh     -1.61224       -0.14636       -0.49392
     50
2-Rh-(Cp)(H)(CH3) singlet
  C      -2.34306        1.64203        0.28581
  C      -3.18006        0.98315       -0.63831
  C      -3.76460       -0.14771        0.00833
  C      -3.29238       -0.16520        1.35309
  C      -2.39770        0.92010        1.52169
  H      -4.47844       -0.83371       -0.42609
  H      -3.56629       -0.88543        2.11190
  H      -1.89128        1.18741        2.43956
  H      -1.78521        2.55097        0.10383
  H      -3.34322        1.27423       -1.66792
  C       0.41488       -0.58822        0.01093
  N       1.23232       -1.62109        0.17462
  C       2.68892       -1.35445        0.06663
  C       2.69931        0.08895       -0.45135
  C       3.34309       -2.30353       -0.94273
  C       3.36084       -1.48765        1.43933
  H       2.89309        0.08647       -1.52899
  H       3.50144        0.66641        0.01612
  H       4.36712       -1.96970       -1.14160
  H       2.78878       -2.29796       -1.88690
  H       3.39820       -3.33404       -0.57677
  H       2.92528       -0.79127        2.16141
  H       4.42957       -1.26644        1.34974
  H       3.26474       -2.50157        1.84202
  C       0.79402       -2.96800        0.51758
  H       0.15726       -2.93786        1.40304
  H       0.22706       -3.40869       -0.30445
  H       1.66584       -3.59106        0.72251
  C       1.29072        0.66532       -0.17977
  C       1.24890        1.47591        1.13855
  C       0.80083        1.58180       -1.33330
  C       2.21536        2.67521        1.12119
  H       1.46002        0.83017        1.99814
  C       1.06212        3.07792       -1.08267
  H       1.29273        1.27277       -2.26312
  H      -0.26909        1.42390       -1.48397
  H       1.84216        3.42553        1.82791
  H       3.20384        2.37706        1.49029
  C       2.34447        3.30082       -0.28187
  H       1.10461        3.60768       -2.04039
  H       2.57209        4.36910       -0.19975
  H       3.18396        2.84743       -0.82520
  H       0.22194        3.51708       -0.52771
  H       0.22247        1.82650        1.27456
  H      -1.49142       -2.07025        0.30264
  C      -1.28005       -1.33953       -1.95762
  H      -2.22082       -1.80236       -2.27479
  H      -1.04296       -0.52672       -2.65623
  H      -0.48981       -2.09387       -2.05096
  Rh     -1.52896       -0.57657       -0.04409
     50
2-Rh-(Cp)(H)(CH3) triplet
  C       2.08127        0.49344       -1.95258
  C       3.10316        0.98004       -1.09773
  C       3.72097       -0.14130       -0.47802
  C       3.05082       -1.30779       -0.92427
  C       2.06831       -0.91701       -1.86815
  H       4.55154       -0.10919        0.21384
  H       3.29892       -2.32287       -0.64037
  H       1.37251       -1.57622       -2.37245
  H       1.44320        1.09801       -2.58424
  H       3.40320        2.01357       -0.98557
  C      -0.38417       -0.47727        0.19337
  N      -0.90021       -1.68885        0.20332
  C      -2.38501       -1.78693        0.17419
  C      -2.78902       -0.32307        0.41665
  C      -2.88947       -2.71051        1.28507
  C      -2.84976       -2.30077       -1.19455
  H      -3.08231       -0.19372        1.46402
  H      -3.65262       -0.04948       -0.19563
  H      -3.98125       -2.64897        1.34050
  H      -2.47942       -2.41045        2.25516
  H      -2.62448       -3.75711        1.10081
  H      -2.50137       -1.64886       -2.00072
  H      -3.94385       -2.32998       -1.22468
  H      -2.48662       -3.31506       -1.39102
  C      -0.10375       -2.90207        0.26297
  H       0.93885       -2.63799        0.10068
  H      -0.20383       -3.37008        1.24762
  H      -0.43051       -3.61111       -0.50384
  C      -1.52861        0.52750        0.11892
  C      -1.53821        1.12125       -1.31026
  C      -1.32489        1.70057        1.11574
  C      -2.74284        2.05216       -1.54267
  H      -1.51605        0.32782       -2.06574
  C      -1.91505        3.03679        0.62524
  H      -1.76101        1.42427        2.08279
  H      -0.25069        1.83139        1.29640
  H      -2.48093        2.76205       -2.33571
  H      -3.60098        1.48138       -1.91680
  C      -3.13827        2.81947       -0.26553
  H      -2.16832        3.66433        1.48608
  H      -3.60179        3.77642       -0.52821
  H      -3.89336        2.25608        0.29834
  H      -1.15647        3.58862        0.05514
  H      -0.60277        1.67723       -1.43381
  H       1.26981       -0.62062        1.85569
  C       2.58433        1.19337        2.03985
  H       3.20372        0.56717        2.68845
  H       3.21687        1.95792        1.57603
  H       1.83519        1.69063        2.66918
  Rh      1.55705        0.13243        0.52079
     63
3-Rh-(Cp) singlet
  C       2.34907        1.90020       -0.61607
  C       1.84875        1.72167        0.73037
  C       2.89554        1.12473        1.52226
  C       3.93926        0.80243        0.63478
  C       3.61767        1.29979       -0.67316
  H       2.87389        0.93799        2.58676
  H       4.85331        0.28401        0.89619
  H       4.25142        1.22238       -1.54695
  H       1.84093        2.43020       -1.40747
  H       0.92694        2.14636        1.10567
  C       0.28937       -1.10096       -0.08208
  N      -1.02597       -0.78974       -0.08135
  C       0.40376       -2.62330       -0.23240
  C      -1.96329       -1.94146       -0.27180
  C      -0.98282       -3.02336       -0.77376
  C       1.55608       -2.94511       -1.19538
  C       0.70734       -3.27209        1.13288
  C      -3.06556       -1.64475       -1.29164
  C      -2.66383       -2.35147        1.03381
  H      -0.96466       -3.00672       -1.87017
  H      -1.29080       -4.02708       -0.46268
  H       1.35368       -2.57682       -2.20467
  H       1.74987       -4.02369       -1.24391
  H       2.49565       -2.47750       -0.84203
  H       0.03809       -2.91211        1.91827
  H       1.72695       -3.03052        1.44777
  H       0.60869       -4.36278        1.06675
  H      -3.75851       -2.49162       -1.32741
  H      -2.67246       -1.49712       -2.29836
  H      -3.63644       -0.75525       -1.00443
  H      -1.96208       -2.60429        1.83020
  H      -3.28692       -3.23268        0.84694
  H      -3.31843       -1.55068        1.39020
  Rh      1.95834       -0.25251       -0.03585
  C      -1.41621        0.58859       -0.00061
  C      -1.63904        1.17446        1.25855
  C      -1.44957        1.36002       -1.18081
  C      -1.91828        2.54164        1.31559
  C      -1.71932        2.72463       -1.06867
  C      -1.95416        3.31563        0.16506
  H      -2.08917        3.01049        2.28096
  H      -1.74169        3.33747       -1.96583
  H      -2.15976        4.38016        0.22941
  C      -1.22141        0.77630       -2.56945
  H      -1.05142       -0.29631       -2.45828
  C      -2.45538        0.98912       -3.46101
  H      -2.34557        0.43526       -4.40044
  H      -3.37730        0.65937       -2.97291
  H      -2.57685        2.04799       -3.71657
  C       0.02908        1.33391       -3.25928
  H       0.00741        2.42912       -3.31519
  H       0.92689        1.02438       -2.72058
  H       0.09115        0.94994       -4.28433
  C      -1.54329        0.39324        2.55952
  H      -1.35518       -0.64989        2.30784
  C      -2.85176        0.46624        3.35851
  H      -2.81010       -0.21034        4.21939
  H      -3.02901        1.47767        3.74209
  H      -3.71733        0.19035        2.74684
  C      -0.35496        0.85009        3.41550
  H      -0.34353        0.30358        4.36571
  H       0.58382        0.64772        2.89520
  H      -0.40750        1.92104        3.64449
     63
3-Rh-(Cp) triplet
  C       2.42253       -1.33998        1.21209
  C       2.89515       -1.68901       -0.07865
  C       3.84648       -0.70835       -0.48745
  C       3.96483        0.24553        0.56120
  C       3.07965       -0.13753        1.60767
  H       4.41106       -0.71334       -1.41043
  H       4.62483        1.10285        0.57008
  H       2.96214        0.37543        2.55296
  H       1.68890       -1.89161        1.78412
  H       2.58773       -2.55576       -0.64907
  C       0.02016        1.23430       -0.22049
  N      -1.16959        0.64040       -0.18394
  C      -0.21926        2.74192       -0.29904
  C      -2.36194        1.52604       -0.42773
  C      -1.74883        2.90282       -0.12904
  C       0.53873        3.43008        0.84495
  C       0.29371        3.28282       -1.64304
  C      -3.55554        1.19293        0.46736
  C      -2.82164        1.41183       -1.88750
  H      -1.97817        3.18628        0.90480
  H      -2.16429        3.67840       -0.77997
  H       0.25068        3.00870        1.81474
  H       0.31362        4.50373        0.85302
  H       1.61832        3.29391        0.72942
  H      -0.21019        2.81502       -2.49477
  H       1.36654        3.08765       -1.74461
  H       0.12810        4.36517       -1.70047
  H      -4.40707        1.81100        0.16520
  H      -3.35677        1.39859        1.52034
  H      -3.84804        0.14278        0.36444
  H      -2.01515        1.63339       -2.59054
  H      -3.63210        2.12619       -2.06627
  H      -3.20441        0.41061       -2.10160
  Rh      1.82328        0.34575       -0.29740
  C      -1.26878       -0.77558        0.07385
  C      -1.15000       -1.70598       -0.97231
  C      -1.39214       -1.18577        1.41537
  C      -1.19199       -3.06372       -0.64807
  C      -1.42345       -2.55380        1.68484
  C      -1.32895       -3.48958        0.66424
  H      -1.09923       -3.80087       -1.44075
  H      -1.50855       -2.89237        2.71359
  H      -1.35139       -4.55085        0.89367
  C      -1.44066       -0.20919        2.58329
  H      -1.51381        0.80285        2.17998
  C      -2.66043       -0.45182        3.48294
  H      -2.74408        0.34647        4.22898
  H      -3.59096       -0.48432        2.90726
  H      -2.57330       -1.39864        4.02743
  C      -0.14416       -0.24640        3.40117
  H       0.04949       -1.24939        3.79957
  H       0.70147        0.04854        2.77689
  H      -0.21227        0.44563        4.24875
  C      -0.93861       -1.31372       -2.42648
  H      -0.92474       -0.22428       -2.48617
  C      -2.07346       -1.83463       -3.32059
  H      -1.97420       -1.43178       -4.33460
  H      -2.04627       -2.92783       -3.39514
  H      -3.06088       -1.55821       -2.93654
  C       0.41956       -1.79662       -2.95274
  H       0.54797       -1.49193       -3.99770
  H       1.23541       -1.36424       -2.36301
  H       0.50355       -2.88889       -2.90792
     68
3-Rh-(Cp)(H)(CH3) singlet
  C      -1.37272       -2.13637       -0.91003
  C      -1.24573       -2.41884        0.47342
  C      -2.51002       -2.17476        1.07425
  C      -3.40408       -1.74547        0.06196
  C      -2.70305       -1.72686       -1.18000
  H      -1.68424        0.58970        1.62804
  H      -2.75510       -2.29878        2.12088
  H      -4.44535       -1.49041        0.20410
  H      -3.11832       -1.47796       -2.14701
  H      -0.58839       -2.25716       -1.64012
  H      -0.35423       -2.77953        0.96589
  C      -3.42035        1.21403        0.18866
  H      -3.81788        1.25504       -0.83285
  H      -4.20097        0.80664        0.84143
  H      -3.23805        2.23271        0.52860
  C      -0.37490        1.19509       -0.14124
  N       0.93132        0.89315       -0.19737
  C      -0.47480        2.72382       -0.33337
  C       1.89268        2.04596       -0.35917
  C       0.93576        3.15539       -0.78614
  C      -1.46824        3.12982       -1.43202
  C      -0.82793        3.39481        1.00705
  C       2.97743        1.79830       -1.41051
  C       2.61599        2.36405        0.95343
  H       0.95770        3.25686       -1.87723
  H       1.22278        4.12491       -0.36724
  H      -1.30371        2.54051       -2.34039
  H      -1.30656        4.18636       -1.67979
  H      -2.50595        3.00505       -1.13556
  H      -0.05166        3.22120        1.75867
  H      -1.76513        3.01717        1.41377
  H      -0.91697        4.47747        0.85907
  H       3.64128        2.66891       -1.42685
  H       2.56456        1.68563       -2.41356
  H       3.58412        0.92023       -1.16827
  H       1.93270        2.54340        1.78469
  H       3.22144        3.26529        0.81347
  H       3.29031        1.54858        1.22359
  Rh     -1.82157       -0.10159        0.24631
  C       1.46689       -0.43595       -0.01615
  C       1.69756       -0.89307        1.30152
  C       1.77418       -1.23788       -1.14591
  C       2.29400       -2.14248        1.47771
  C       2.35131       -2.48701       -0.88933
  C       2.62319       -2.93426        0.39454
  H       2.48390       -2.50400        2.48388
  H       2.60187       -3.14294       -1.71145
  H       3.08008       -3.90822        0.54251
  C       1.58993       -0.85193       -2.63601
  H       2.50741       -0.32089       -2.91871
  C       1.53440       -2.08028       -3.56754
  H       1.33546       -1.74521       -4.58974
  H       2.47579       -2.63469       -3.59931
  H       0.73694       -2.77737       -3.28623
  C       0.41248        0.06956       -3.00514
  H      -0.53963       -0.28990       -2.61088
  H       0.54228        1.08933       -2.64800
  H       0.33386        0.12230       -4.09602
  C       1.29612       -0.14492        2.57100
  H       0.84022        0.80507        2.28658
  C       2.49659        0.12793        3.49393
  H       2.19265        0.78942        4.31278
  H       2.86025       -0.80179        3.94615
  H       3.34038        0.59208        2.97885
  C       0.23867       -0.92079        3.37235
  H      -0.03942       -0.34826        4.26468
  H      -0.66026       -1.08348        2.77921
  H       0.62493       -1.89115        3.70623
     68
3-Rh-(Cp)(H)(CH3) triplet
  C      -1.14675       -2.28394       -1.09455
  C      -1.36412       -2.44589        0.29631
  C      -2.73407       -2.18727        0.56075
  C      -3.33881       -1.77539       -0.65994
  C      -2.34584       -1.83226       -1.67772
  H      -1.50368        0.67916        1.38990
  H      -3.22878       -2.28309        1.51810
  H      -4.38286       -1.52972       -0.80322
  H      -2.50047       -1.59782       -2.72365
  H      -0.20086       -2.42297       -1.59579
  H      -0.62392       -2.77226        1.01521
  C      -3.68895        0.80809        0.93690
  H      -4.11158        1.38442        0.09892
  H      -4.41098        0.03538        1.21538
  H      -3.55331        1.47726        1.78967
  C      -0.27732        1.07196       -0.40535
  N       1.02052        0.90836       -0.13734
  C      -0.49133        2.53842       -0.80924
  C       1.87365        2.14889       -0.23624
  C       0.93931        3.07454       -1.03041
  C      -1.33825        2.63030       -2.08650
  C      -1.20942        3.32056        0.30818
  C       3.19736        1.90353       -0.96110
  C       2.20501        2.71686        1.14821
  H       1.19439        3.03243       -2.09552
  H       1.04476        4.11723       -0.71549
  H      -0.89050        2.06447       -2.90919
  H      -1.43437        3.67687       -2.40010
  H      -2.34377        2.23191       -1.91296
  H      -0.70660        3.21652        1.27393
  H      -2.23484        2.96865        0.43582
  H      -1.23657        4.38502        0.04665
  H       3.79269        2.82167       -0.92659
  H       3.04864        1.64881       -2.01149
  H       3.77663        1.10919       -0.47917
  H       1.31420        2.89830        1.75238
  H       2.73192        3.66933        1.02865
  H       2.86331        2.03843        1.69418
  Rh     -1.94655       -0.02423        0.08767
  C       1.57205       -0.38127        0.22007
  C       1.55940       -0.76920        1.57712
  C       2.07207       -1.24865       -0.78872
  C       2.08237       -2.01619        1.92592
  C       2.56015       -2.48994       -0.36732
  C       2.57702       -2.87419        0.96498
  H       2.08084       -2.32067        2.96819
  H       2.93779       -3.19498       -1.09428
  H       2.96910       -3.84798        1.24290
  C       2.18127       -0.93396       -2.30001
  H       3.09549       -0.33830       -2.41483
  C       2.40855       -2.19010       -3.16251
  H       2.44342       -1.89691       -4.21595
  H       3.35551       -2.69158       -2.94603
  H       1.59697       -2.91803       -3.04675
  C       1.03350       -0.12811       -2.93567
  H       0.05108       -0.49723       -2.63493
  H       1.07814        0.92844       -2.67970
  H       1.10692       -0.19369       -4.02624
  C       0.97936        0.06202        2.71539
  H       0.55929        0.97779        2.29657
  C       2.05240        0.43470        3.75258
  H       1.64711        1.15408        4.47278
  H       2.37271       -0.44916        4.31606
  H       2.94685        0.87103        3.30044
  C      -0.16434       -0.67621        3.43071
  H      -0.62236       -0.01554        4.17567
  H      -0.94038       -0.98400        2.72815
  H       0.20347       -1.56438        3.95768
     34
4-Rh-(Cp) singlet
  C      -2.46042        1.24163        0.76741
  C      -2.12959        1.36883       -0.64590
  C      -2.76664        0.29694       -1.35558
  C      -3.33027       -0.55083       -0.37899
  C      -3.19138        0.04911        0.91664
  H      -2.77279        0.14754       -2.42569
  H      -3.83411       -1.48908       -0.57602
  H      -3.57294       -0.35739        1.84352
  H      -2.22824        1.95793        1.54386
  H      -1.64979        2.22558       -1.10253
  C       0.80399        0.03891        0.05753
  N       1.62095        1.08987        0.17239
  C       1.69691       -1.20758        0.07939
  C       2.97860       -0.64756        0.73143
  C       1.01629       -2.30752        0.90374
  C       1.93982       -1.72021       -1.35210
  C       3.84091        1.18611       -0.69131
  H       2.93450       -0.77298        1.82002
  H       3.89588       -1.11812        0.36595
  H       0.91593       -2.02201        1.95417
  H       1.56755       -3.25371        0.84537
  H       0.00591       -2.51279        0.50322
  H       2.28769       -0.92465       -2.01632
  H       1.01170       -2.11540       -1.77556
  H       2.69145       -2.51942       -1.34627
  H       3.58118        0.70110       -1.64367
  H       4.87758        0.94863       -0.43786
  H       3.77297        2.27001       -0.82517
  C       1.21847        2.46514        0.33414
  H       1.35574        3.04081       -0.58939
  H       0.16339        2.48223        0.61094
  H       1.81891        2.91325        1.13077
  Rh     -1.04099       -0.31254        0.03730
  N       2.99641        0.79368        0.43387
     34
4-Rh-(Cp) triplet
  C      -2.47007       -1.22720        0.99055
  C      -2.04513       -0.03825        1.64582
  C      -2.54555        1.07553        0.91719
  C      -3.28718        0.57338       -0.19330
  C      -3.24196       -0.84601       -0.14713
  H      -2.41628        2.11814        1.17604
  H      -3.82165        1.16942       -0.92110
  H      -3.73605       -1.52050       -0.83392
  H      -2.27470       -2.23978        1.31716
  H      -1.44818        0.01011        2.54725
  C       0.89012        0.00295       -0.37950
  N       1.74547       -0.99717       -0.37584
  C       1.70427        1.26065       -0.06961
  C       3.16081        0.76855       -0.24105
  C       1.37588        2.38919       -1.05062
  C       1.39248        1.71952        1.36506
  C       3.53964       -1.21725        1.17353
  H       3.53502        1.02835       -1.23790
  H       3.84552        1.18757        0.50148
  H       1.52985        2.07015       -2.08671
  H       2.01583        3.25908       -0.85738
  H       0.32995        2.69298       -0.94309
  H       1.60178        0.93531        2.09955
  H       0.33492        1.98397        1.45197
  H       1.99862        2.59787        1.61639
  H       2.93400       -0.84427        2.01333
  H       4.58392       -0.93703        1.33018
  H       3.49016       -2.30966        1.16310
  C       1.44509       -2.38748       -0.65288
  H       1.37907       -2.96592        0.27438
  H       0.48125       -2.43046       -1.16138
  H       2.23733       -2.79554       -1.28558
  Rh     -1.11567       -0.07992       -0.50624
  N       3.12518       -0.69637       -0.12864
     39
4-Rh-(Cp)(H)(CH3) singlet
  C       2.35167        1.16548        1.00728
  C       2.91576       -0.11362        1.23214
  C       3.25567       -0.67528       -0.03743
  C       2.91461        0.28199       -1.03408
  C       2.35994        1.41977       -0.40041
  H       0.66611       -1.83589        0.65287
  H       3.72849       -1.63255       -0.20683
  H       3.04646        0.15241       -2.10045
  H       2.04939        2.33242       -0.89123
  H       2.00794        1.84542        1.77531
  H       3.07082       -0.57963        2.19546
  C       0.32732       -1.44672       -1.67357
  H       0.28637       -0.73613       -2.50899
  H       1.03497       -2.24197       -1.93218
  H      -0.66574       -1.90201       -1.57989
  C      -0.86762        0.00586        0.28214
  N      -1.87293       -0.78617        0.61429
  C      -1.49101        1.37559       -0.03654
  C      -2.95788        1.19142        0.41891
  C      -0.84585        2.51158        0.76329
  C      -1.36182        1.66793       -1.54014
  C      -3.85695       -0.82040       -0.67136
  H      -3.10113        1.62303        1.41608
  H      -3.67707        1.65588       -0.26120
  H      -0.80359        2.27072        1.83067
  H      -1.43681        3.42736        0.63974
  H       0.16859        2.71145        0.41678
  H      -1.81747        0.88316       -2.15111
  H      -0.30707        1.73348       -1.82077
  H      -1.85052        2.62009       -1.77799
  H      -3.31026       -0.64615       -1.61010
  H      -4.85566       -0.38280       -0.74414
  H      -3.97412       -1.89914       -0.53392
  C      -1.81405       -2.15391        1.10157
  H      -1.61396       -2.85597        0.28810
  H      -1.01505       -2.23691        1.83774
  H      -2.77627       -2.37512        1.56615
  Rh      1.00135       -0.46962        0.02659
  N      -3.19765       -0.25048        0.50464
     39
4-Rh-(Cp)(H)(CH3) triplet
  C      -1.68208       -1.39229       -1.49565
  C      -2.35015       -1.75852       -0.30072
  C      -3.20118       -0.68708        0.07385
  C      -3.00369        0.37055       -0.85670
  C      -2.05894       -0.06857       -1.81898
  H      -0.35169       -0.13360        1.83877
  H      -3.87730       -0.67606        0.91784
  H      -3.52398        1.31924       -0.86026
  H      -1.70759        0.50372       -2.66798
  H      -0.94661       -1.98818       -2.02175
  H      -2.28377       -2.71413        0.20405
  C      -1.94040        1.44606        1.94255
  H      -2.85990        1.88078        1.53725
  H      -2.16904        0.95568        2.89252
  H      -1.22801        2.25778        2.14650
  C       0.91759       -0.05986       -0.14157
  N       1.70663       -1.09106        0.03404
  C       1.80013        1.09562       -0.60510
  C       3.13875        0.38380       -0.92025
  C       1.21606        1.75930       -1.85658
  C       1.92474        2.13475        0.52270
  C       3.85745       -0.92520        1.04204
  H       3.22043        0.18657       -1.99515
  H       4.01323        0.96246       -0.61083
  H       1.05032        1.02444       -2.65135
  H       1.90172        2.52797       -2.23305
  H       0.25537        2.23157       -1.62963
  H       2.32071        1.69318        1.44210
  H       0.94631        2.56492        0.75892
  H       2.59336        2.94546        0.21031
  H       3.51044       -0.18105        1.77459
  H       4.90831       -0.73935        0.80851
  H       3.79152       -1.91928        1.49242
  C       1.31036       -2.41291        0.47435
  H       1.50711       -2.53647        1.54467
  H       0.24135       -2.52134        0.30319
  H       1.87596       -3.15449       -0.09454
  Rh     -1.03261        0.22611        0.48450
  N       3.10867       -0.90585       -0.21535
     29
5-Rh-(Cp) singlet
  C      -2.06276       -1.35419       -0.71296
  C      -1.98983       -1.36618        0.74835
  C      -2.81821       -0.32286        1.23702
  C      -3.29151        0.39000        0.10140
  C      -2.91590       -0.29291       -1.09290
  H      -3.00974       -0.08192        2.27298
  H      -3.90573        1.28173        0.13854
  H      -3.19091       -0.01626       -2.10099
  H      -1.63431       -2.09746       -1.37261
  H      -1.50939       -2.12824        1.34910
  C       0.92852        0.19642        0.00932
  N       1.81693       -0.83859        0.00671
  C       1.76322        1.39061       -0.05860
  C       3.04487        0.98409       -0.18731
  C       1.21904        2.78343       -0.04844
  C       4.18261       -1.06572        0.50395
  H       3.95605        1.56572       -0.24967
  H       0.54561        2.94591       -0.90083
  H       2.01537        3.53152       -0.10604
  H       0.64540        2.96848        0.86860
  H       4.01048       -1.01389        1.58697
  H       5.12912       -0.57742        0.26133
  H       4.25756       -2.11123        0.19594
  C       1.48217       -2.18765       -0.38733
  H       2.17523       -2.90520        0.06073
  H       0.47985       -2.39232       -0.01631
  H       1.49490       -2.29777       -1.47837
  Rh     -0.96299        0.37865        0.01103
  N       3.12905       -0.39584       -0.24681
     29
5-Rh-(Cp) triplet
  C      -2.46416       -1.53216       -0.17704
  C      -2.06955       -1.22243        1.15132
  C      -2.50600        0.09833        1.44839
  C      -3.19354        0.60141        0.30323
  C      -3.15998       -0.40117       -0.70256
  H      -2.37924        0.61312        2.39127
  H      -3.68511        1.56233        0.22816
  H      -3.62116       -0.33815       -1.67942
  H      -2.30784       -2.47320       -0.68880
  H      -1.52641       -1.87483        1.82319
  C       1.02303        0.32649       -0.15718
  N       1.83073       -0.75690       -0.14591
  C       1.91689        1.43435        0.02981
  C       3.18785        0.93596        0.12324
  C       1.49406        2.86806        0.09089
  C       4.15844       -1.36180        0.40381
  H       4.13577        1.43389        0.27845
  H       1.02489        3.17603       -0.84972
  H       2.34405        3.53058        0.28465
  H       0.75250        3.01375        0.88340
  H       3.96701       -1.71412        1.42432
  H       5.12570       -0.85758        0.37631
  H       4.19722       -2.21687       -0.27532
  C       1.45894       -2.13435       -0.38626
  H       1.75792       -2.77337        0.45058
  H       0.37234       -2.13753       -0.47765
  H       1.90778       -2.50146       -1.31485
  Rh     -1.02361        0.31278       -0.31955
  N       3.15798       -0.41365       -0.03132
     34
5-Rh-(Cp)(H)(CH3) singlet
  C       1.79113       -1.00298        1.57305
  C       2.49921       -1.57008        0.49013
  C       3.17908       -0.51828       -0.19854
  C       2.92072        0.69473        0.50970
  C       2.06180        0.40894        1.59164
  H       0.48647       -0.98040       -1.60690
  H       3.83469       -0.63221       -1.05060
  H       3.30027        1.67209        0.24141
  H       1.70061        1.11433        2.32820
  H       1.19074       -1.54151        2.29462
  H       2.51955       -2.61788        0.22140
  C       0.82277        1.31886       -1.89189
  H       1.09936        2.29754       -1.47779
  H       1.52689        1.08150       -2.69736
  H      -0.17430        1.40998       -2.33885
  C      -0.96948        0.18332       -0.04923
  N      -1.94943       -0.75053       -0.08599
  C      -1.63483        1.38774        0.36427
  C      -2.95353        1.08245        0.55873
  C      -0.98436        2.71984        0.56328
  C      -4.40657       -0.86528       -0.04031
  H      -3.78679        1.70687        0.85252
  H      -0.02139        2.59909        1.06767
  H      -1.61569        3.38415        1.16214
  H      -0.78475        3.20553       -0.39691
  H      -4.54354       -0.87364       -1.12798
  H      -5.21202       -0.28885        0.41754
  H      -4.45520       -1.88760        0.34169
  C      -1.81509       -2.17998       -0.27483
  H      -2.43745       -2.52491       -1.10598
  H      -0.76690       -2.35792       -0.50956
  H      -2.08673       -2.71168        0.64264
  Rh      0.95333       -0.11254       -0.40389
  N      -3.15611       -0.24175        0.33475
     34
5-Rh-(Cp)(H)(CH3) triplet
  C       0.97757       -1.42447        1.57338
  C       1.76613       -1.96155        0.52669
  C       2.86818       -1.09516        0.31813
  C       2.72214        0.01532        1.19549
  C       1.54745       -0.18923        1.96066
  H       0.52869        0.02932       -1.96668
  H       3.67550       -1.24934       -0.38488
  H       3.41468        0.84054        1.29666
  H       1.16810        0.47253        2.72934
  H       0.05263       -1.84126        1.95319
  H       1.60132       -2.90377        0.01876
  C       2.46320        1.19341       -1.76316
  H       3.39481        1.37125       -1.21509
  H       2.69752        0.67842       -2.69895
  H       2.01797        2.16634       -2.01878
  C      -1.00584        0.31233       -0.06918
  N      -1.93097       -0.63469       -0.30873
  C      -1.73944        1.41472        0.46343
  C      -3.05925        1.04336        0.52026
  C      -1.13458        2.71556        0.88922
  C      -4.38768       -0.92578       -0.32020
  H      -3.93561        1.58365        0.85238
  H      -0.37561        2.55291        1.66191
  H      -1.89057        3.40081        1.28557
  H      -0.63597        3.20528        0.04580
  H      -4.53374       -0.88759       -1.40546
  H      -5.23002       -0.43510        0.16942
  H      -4.35655       -1.96789        0.00757
  C      -1.70959       -1.98327       -0.78532
  H      -2.33238       -2.19345       -1.65976
  H      -0.65855       -2.03401       -1.06655
  H      -1.91281       -2.71394        0.00410
  Rh      1.05054        0.25107       -0.51239
  N      -3.18525       -0.23163        0.07911
     42
6-Rh-(Cp) singlet
  C       2.85110       -1.65668        0.01016
  C       3.56574       -0.61408       -0.65385
  C       3.58916        0.51957        0.19991
  C       2.86752        0.19077        1.38503
  C       2.42416       -1.15953        1.26741
  H       4.08507        1.45981       -0.00159
  H       2.72527        0.83535        2.24226
  H       1.87234       -1.71042        2.01818
  H       2.68385       -2.65431       -0.37434
  H       4.04274       -0.69114       -1.62209
  C      -0.61240        0.25441       -0.18694
  C      -2.88597       -0.86799        0.09677
  C      -3.49478        0.53932        0.10852
  H      -4.46591        0.48030        0.61279
  H      -3.70012        0.85149       -0.92198
  C      -2.59035        1.55323        0.77625
  H      -2.42449        1.28193        1.82700
  H      -3.06586        2.54147        0.78248
  C      -1.23959        1.63239        0.05538
  N      -1.41677       -0.80665       -0.20140
  C      -0.77260       -2.11457       -0.38462
  H      -0.07203       -2.05462       -1.21856
  H      -0.20814       -2.38131        0.51297
  H      -1.51276       -2.88736       -0.58633
  C      -3.07083       -1.54229        1.46489
  H      -4.13821       -1.65423        1.68318
  H      -2.62015       -2.53920        1.48505
  H      -2.61241       -0.94934        2.26215
  C      -3.62254       -1.66713       -0.99261
  H      -4.69791       -1.48591       -0.89247
  H      -3.31170       -1.33632       -1.98889
  H      -3.47308       -2.74750       -0.91829
  C      -1.39208        2.29073       -1.33306
  H      -0.41175        2.40467       -1.80605
  H      -2.01643        1.69797       -2.00921
  H      -1.84533        3.28362       -1.22490
  C      -0.29768        2.50432        0.89964
  H      -0.10894        2.04842        1.87690
  H       0.66968        2.64351        0.40516
  H      -0.75495        3.48944        1.05787
  Rh      1.40812        0.14545       -0.40153
  X       3.05954       -0.54399        0.44173
     41
6-Rh-(Cp) triplet
  C       2.85110       -1.65668        0.01016
  C       3.56574       -0.61408       -0.65385
  C       3.58916        0.51957        0.19991
  C       2.86752        0.19077        1.38503
  C       2.42416       -1.15953        1.26741
  H       4.08507        1.45981       -0.00159
  H       2.72527        0.83535        2.24226
  H       1.87234       -1.71042        2.01818
  H       2.68385       -2.65431       -0.37434
  H       4.04274       -0.69114       -1.62209
  C      -0.61240        0.25441       -0.18694
  C      -2.88597       -0.86799        0.09677
  C      -3.49478        0.53932        0.10852
  H      -4.46591        0.48030        0.61279
  H      -3.70012        0.85149       -0.92198
  C      -2.59035        1.55323        0.77625
  H      -2.42449        1.28193        1.82700
  H      -3.06586        2.54147        0.78248
  C      -1.23959        1.63239        0.05538
  N      -1.41677       -0.80665       -0.20140
  C      -0.77260       -2.11457       -0.38462
  H      -0.07203       -2.05462       -1.21856
  H      -0.20814       -2.38131        0.51297
  H      -1.51276       -2.88736       -0.58633
  C      -3.07083       -1.54229        1.46489
  H      -4.13821       -1.65423        1.68318
  H      -2.62015       -2.53920        1.48505
  H      -2.61241       -0.94934        2.26215
  C      -3.62254       -1.66713       -0.99261
  H      -4.69791       -1.48591       -0.89247
  H      -3.31170       -1.33632       -1.98889
  H      -3.47308       -2.74750       -0.91829
  C      -1.39208        2.29073       -1.33306
  H      -0.41175        2.40467       -1.80605
  H      -2.01643        1.69797       -2.00921
  H      -1.84533        3.28362       -1.22490
  C      -0.29768        2.50432        0.89964
  H      -0.10894        2.04842        1.87690
  H       0.66968        2.64351        0.40516
  H      -0.75495        3.48944        1.05787
  Rh      1.40812        0.14545       -0.40153
     41
6-Rh-(Cp) quintet
  C      -3.15012        0.87313        0.57748
  C      -3.47767        0.23207       -0.64957
  C      -3.22730       -1.16756       -0.48825
  C      -2.74353       -1.37137        0.83162
  C      -2.69420       -0.11383        1.48472
  H      -3.43215       -1.94034       -1.21744
  H      -2.45594       -2.32246        1.26013
  H      -2.33383        0.06700        2.48839
  H      -3.22567        1.93395        0.77684
  H      -3.91631        0.70565       -1.51794
  C       0.58674        0.37760        0.40759
  C       2.57472       -0.97651       -0.21312
  C       3.32735        0.34646       -0.45590
  H       4.07125        0.18118       -1.24521
  H       3.88828        0.59317        0.45398
  C       2.42081        1.51690       -0.82676
  H       1.97401        1.34635       -1.81500
  H       3.01833        2.43566       -0.90543
  C       1.28035        1.71482        0.19496
  N       1.42889       -0.69781        0.69185
  C       0.86969       -1.82341        1.42046
  H       0.00065       -1.46889        1.97500
  H       0.54689       -2.64540        0.76293
  H       1.59664       -2.22043        2.13607
  C       2.07093       -1.57516       -1.53801
  H       2.90980       -1.80733       -2.20379
  H       1.51706       -2.50363       -1.35845
  H       1.39932       -0.88005       -2.05158
  C       3.54926       -1.95928        0.44646
  H       4.45630       -2.03132       -0.16309
  H       3.83757       -1.61156        1.44465
  H       3.12887       -2.96623        0.53353
  C       1.83806        2.20469        1.54721
  H       1.01704        2.39344        2.24740
  H       2.49569        1.45859        2.00293
  H       2.40260        3.13789        1.42139
  C       0.30969        2.77388       -0.33813
  H      -0.11122        2.47857       -1.30873
  H      -0.52108        2.92928        0.35900
  H       0.82502        3.73292       -0.47491
  Rh     -1.20667       -0.05391       -0.50774
     46
6-Rh-(Cp)(H)(CH3) singlet
  C      -2.04976       -0.40090        1.78411
  C      -2.92800        0.52974        1.18790
  C      -3.58386       -0.13830        0.10715
  C      -3.14883       -1.48772        0.08562
  C      -2.18343       -1.65874        1.11288
  H      -4.31847        0.29879       -0.55592
  H      -3.48296       -2.24788       -0.60764
  H      -1.69849       -2.58444        1.39275
  H      -1.40810       -0.21254        2.63567
  H      -3.07335        1.55911        1.48521
  C       0.59243        0.18708       -0.13556
  C       2.97701       -0.74317        0.05209
  C       3.44688        0.67637        0.38543
  H       3.68119        1.21815       -0.53707
  H       4.38594        0.59937        0.94413
  C       2.39590        1.43162        1.16527
  H       2.75967        2.43187        1.42839
  H       2.17257        0.92073        2.11101
  C       1.11315        1.56143        0.33370
  N       1.50228       -0.78299       -0.26107
  C       1.06727       -2.10001       -0.75586
  H       0.12289       -2.37085       -0.29074
  H       0.92194       -2.06342       -1.83783
  H       1.81385       -2.85637       -0.52253
  C       3.77445       -1.22460       -1.17013
  H       4.83902       -1.04177       -0.98974
  H       3.65459       -2.29143       -1.37513
  H       3.47889       -0.66393       -2.06315
  C       3.24784       -1.64445        1.27063
  H       4.32454       -1.67173        1.46759
  H       2.74448       -1.25642        2.16115
  H       2.91697       -2.67508        1.12162
  C       0.09062        2.31944        1.18969
  H      -0.84960        2.47196        0.66013
  H      -0.12518        1.78524        2.12029
  H       0.50836        3.29937        1.45159
  C       1.39815        2.40365       -0.93381
  H       1.92809        1.83874       -1.70698
  H       0.47112        2.76855       -1.37404
  H       2.01264        3.27032       -0.66056
  H      -0.94490       -0.84875       -1.72767
  C      -1.55628        1.34651       -1.87992
  H      -1.68758        2.33350       -1.41620
  H      -0.73295        1.40707       -2.59729
  H      -2.46643        1.12329       -2.44900
  Rh     -1.34191       -0.12018       -0.42746
     46
6-Rh-(Cp)(H)(CH3) triplet
  C      -2.43607       -0.01152        1.82763
  C      -3.36411        0.24763        0.78657
  C      -3.44790       -0.91805       -0.02245
  C      -2.53665       -1.87266        0.49645
  C      -1.94320       -1.32328        1.66227
  H      -4.08753       -1.05136       -0.88426
  H      -2.37694       -2.86861        0.10318
  H      -1.19380       -1.80074        2.28141
  H      -2.16309        0.67451        2.61871
  H      -3.94751        1.15058        0.66233
  C       0.68017        0.14454        0.13712
  C       3.05819       -0.72512       -0.12835
  C       3.46559        0.74785       -0.21937
  H       3.28677        1.11017       -1.23877
  H       4.54515        0.81766       -0.04694
  C       2.69124        1.59628        0.76806
  H       3.04339        2.63436        0.74697
  H       2.85916        1.23321        1.78983
  C       1.19088        1.55793        0.44597
  N       1.56470       -0.83586       -0.01950
  C       1.04685       -2.18340       -0.26575
  H       0.08593       -2.28883        0.22782
  H       0.89944       -2.34265       -1.33943
  H       1.73839       -2.93475        0.12012
  C       3.53274       -1.42847       -1.40917
  H       4.59634       -1.21379       -1.55773
  H       3.41904       -2.51498       -1.36547
  H       2.98463       -1.05456       -2.28030
  C       3.70523       -1.37740        1.10369
  H       4.79511       -1.30189        1.02807
  H       3.38743       -0.88496        2.02687
  H       3.45565       -2.43892        1.18747
  C       0.42566        2.09790        1.66811
  H      -0.63701        2.22870        1.44823
  H       0.51205        1.41478        2.52028
  H       0.84315        3.06898        1.96183
  C       0.88767        2.47140       -0.76005
  H       1.34976        2.10679       -1.68273
  H      -0.18942        2.53780       -0.94093
  H       1.26098        3.48264       -0.55810
  H      -0.58444       -0.42813       -1.74804
  C      -2.27826        0.94570       -2.13970
  H      -3.13488        1.52511       -1.77783
  H      -1.58052        1.62303       -2.64558
  H      -2.63023        0.21735       -2.87606
  Rh     -1.32352        0.07408       -0.47446
     46
6-Rh-(Cp)(H)(CH3) quintet
  C      -2.22870       -1.03487        1.19191
  C      -3.43722       -0.31631        1.53134
  C      -4.38193       -0.50484        0.51173
  C      -3.81528       -1.32662       -0.45693
  C      -2.46469       -1.67503       -0.04607
  H      -5.35847       -0.04052        0.46062
  H      -4.26716       -1.62653       -1.39428
  H      -1.91468       -2.51164       -0.45469
  H      -1.45816       -1.28401        1.91064
  H      -3.56450        0.29810        2.41479
  C       0.85463        0.20648        0.09191
  C       3.12097       -0.94708        0.00962
  C       3.71726        0.45672       -0.13282
  H       3.67606        0.76108       -1.18493
  H       4.77837        0.40281        0.13421
  C       2.98117        1.46880        0.72123
  H       3.45593        2.45401        0.64499
  H       3.03213        1.18098        1.77923
  C       1.51305        1.57221        0.28503
  N       1.61889       -0.86996        0.04424
  C       0.93878       -2.16396       -0.09062
  H       0.15715       -2.24306        0.66323
  H       0.48417       -2.23486       -1.08452
  H       1.63873       -2.98498        0.05494
  C       3.56130       -1.76835       -1.21298
  H       4.64124       -1.64628       -1.34726
  H       3.36490       -2.83874       -1.11022
  H       3.06192       -1.40623       -2.11744
  C       3.61334       -1.60219        1.30836
  H       4.70115       -1.72139        1.26969
  H       3.36279       -0.99045        2.18001
  H       3.17788       -2.59437        1.46001
  C       0.73717        2.33278        1.37490
  H      -0.30063        2.50619        1.08041
  H       0.73493        1.77340        2.31717
  H       1.21522        3.30344        1.55574
  C       1.40644        2.35211       -1.04235
  H       1.92176        1.84434       -1.86355
  H       0.36255        2.47521       -1.33985
  H       1.84899        3.34744       -0.91670
  H      -0.94280       -0.59292       -1.98372
  C      -2.33356        2.02786       -0.57071
  H      -2.58118        2.37173        0.44092
  H      -1.82728        2.82506       -1.12647
  H      -3.25585        1.74326       -1.08985
  Rh     -1.20386        0.20116       -0.50009
     34
7-Rh-(Cp) singlet
  C      -2.53358        1.11898       -0.56411
  C      -3.12694       -0.04519       -1.12035
  C      -3.34531       -0.94316       -0.04115
  C      -3.07131       -0.28852        1.19965
  C      -2.52392        0.97425        0.89070
  H      -3.73863       -1.94822       -0.13686
  H      -3.21482       -0.70624        2.18633
  H      -2.24137        1.74108        1.60015
  H      -2.27261        2.01907       -1.10589
  H      -3.32158       -0.23460       -2.16627
  C       0.70256        0.26629       -0.11933
  N       1.68083       -0.68209       -0.30085
  C       3.01802       -0.17601        0.03614
  C       2.77172        1.32170       -0.22896
  C       0.69714        2.73292       -0.07460
  C       4.09245       -0.76374       -0.87406
  C       3.34641       -0.42683        1.51526
  H       3.00800        1.58377       -1.27314
  H       3.35922        1.96751        0.43289
  H      -0.31733        2.64255        0.31463
  H       0.64797        3.08488       -1.11577
  H       1.24042        3.47474        0.52062
  H       5.05359       -0.26867       -0.69750
  H       3.81814       -0.63591       -1.92552
  H       4.23288       -1.83259       -0.67888
  H       2.57566        0.01201        2.15725
  H       4.31434        0.01561        1.77527
  H       3.40182       -1.50034        1.72562
  C       1.27891       -2.05672       -0.13591
  H       1.19667       -2.36189        0.91581
  H       0.29178       -2.17898       -0.62862
  H       1.96427       -2.73233       -0.65658
  N       1.34764        1.45399        0.03121
  Rh     -1.08966       -0.39619       -0.05013
     34
7-Rh-(Cp) triplet
  C      -2.41294        0.69315        1.36335
  C      -3.04025        1.09515        0.15518
  C      -3.49031       -0.08092       -0.51899
  C      -3.13994       -1.20392        0.27817
  C      -2.46191       -0.72742        1.43908
  H      -4.04490       -0.10759       -1.44766
  H      -3.37510       -2.23718        0.05922
  H      -2.09213       -1.33489        2.25412
  H      -1.96841        1.35171        2.09835
  H      -3.18522        2.11352       -0.18120
  C       0.78448        0.19205       -0.29608
  N       1.79687       -0.70796       -0.28673
  C       3.07762       -0.13548        0.17703
  C       2.79339        1.35646       -0.06257
  C       0.65757        2.66358       -0.20414
  C       4.26501       -0.63726       -0.64125
  C       3.27567       -0.42275        1.67215
  H       3.18698        1.69577       -1.03377
  H       3.21522        1.99510        0.72120
  H      -0.41736        2.47605       -0.19074
  H       0.92581        3.15441       -1.15023
  H       0.92309        3.33063        0.62395
  H       5.16491       -0.06961       -0.38073
  H       4.07469       -0.51665       -1.71226
  H       4.47267       -1.69322       -0.43979
  H       2.42748       -0.04047        2.24940
  H       4.19149        0.05792        2.03321
  H       3.36556       -1.49760        1.85924
  C       1.57198       -2.13559       -0.29519
  H       1.54918       -2.55573        0.71835
  H       0.60457       -2.32658       -0.76604
  H       2.35278       -2.63970       -0.87345
  N       1.34126        1.40225       -0.06161
  Rh     -1.21379       -0.22130       -0.45341
     39
7-Rh-(Cp)(H)(CH3) singlet
  C       1.98725       -1.21180        1.41495
  C       2.61818       -1.68040        0.24170
  C       3.35018       -0.59310       -0.33162
  C       3.20558        0.52935        0.53902
  C       2.36200        0.16375        1.60962
  H       0.63825       -0.66032       -1.69517
  H       3.96837       -0.63645       -1.21742
  H       3.65011        1.50401        0.38489
  H       2.08105        0.78678        2.44816
  H       1.36561       -1.79699        2.08024
  H       2.55111       -2.68350       -0.16157
  C       1.05129        1.62478       -1.65441
  H       1.48080        2.50943       -1.16440
  H       1.63839        1.43040       -2.55851
  H       0.03166        1.87870       -1.96770
  C      -0.76473        0.19816        0.02951
  N      -1.70262       -0.77655       -0.03116
  C      -3.07843       -0.25955        0.09020
  C      -2.79113        1.09416        0.75752
  C      -0.75903        2.53334        0.88716
  C      -3.96262       -1.15304        0.95674
  C      -3.68626       -0.06566       -1.30587
  H      -2.91034        1.04512        1.85153
  H      -3.43679        1.89320        0.37726
  H      -1.13926        3.40856        0.34893
  H       0.31416        2.44838        0.72708
  H      -0.95317        2.66777        1.96043
  H      -4.91404       -0.64969        1.15964
  H      -3.47465       -1.37168        1.91200
  H      -4.19087       -2.09899        0.45529
  H      -3.05698        0.60010       -1.90546
  H      -4.68752        0.37221       -1.22766
  H      -3.77658       -1.02161       -1.83145
  C      -1.43639       -2.12086       -0.49297
  H      -1.72489       -2.26164       -1.54194
  H      -0.36186       -2.27257       -0.40329
  H      -1.96937       -2.84511        0.13082
  N      -1.39912        1.32921        0.41625
  Rh      1.15586       -0.01043       -0.38459
     39
7-Rh-(Cp)(H)(CH3) triplet
  C       1.28233       -1.58940        1.37109
  C       2.08071       -1.97519        0.26703
  C       3.15180       -1.05385        0.15661
  C       2.97501       -0.05577        1.15358
  C       1.81482       -0.38762        1.89713
  H       0.64945        0.23124       -1.91700
  H       3.95275       -1.09330       -0.56900
  H       3.63908        0.77738        1.34294
  H       1.42251        0.16621        2.74109
  H       0.37458       -2.07924        1.70062
  H       1.94009       -2.85532       -0.34756
  C       2.59001        1.36502       -1.69524
  H       2.11533        2.33760       -1.88946
  H       3.52752        1.53621       -1.15534
  H       2.81757        0.90762       -2.66201
  C      -0.80979        0.25857        0.03181
  N      -1.73724       -0.66753       -0.26528
  C      -3.12281       -0.19552       -0.04104
  C      -2.84690        1.00216        0.88541
  C      -0.79381        2.39238        1.28196
  C      -3.98847       -1.25995        0.62818
  C      -3.74015        0.26996       -1.36673
  H      -2.98032        0.73951        1.94636
  H      -3.48688        1.86209        0.66062
  H      -1.29113        3.33548        1.03099
  H       0.24676        2.44014        0.95453
  H      -0.81586        2.26104        2.37264
  H      -4.95321       -0.83009        0.91817
  H      -3.49760       -1.65023        1.52542
  H      -4.18984       -2.09476       -0.05081
  H      -3.11295        1.03774       -1.83123
  H      -4.73713        0.68892       -1.19234
  H      -3.84592       -0.56221       -2.06955
  C      -1.46549       -1.85324       -1.04677
  H      -1.84017       -1.75297       -2.07267
  H      -0.38631       -1.99408       -1.08669
  H      -1.92760       -2.73039       -0.58212
  N      -1.44790        1.29353        0.61379
  Rh      1.24248        0.29853       -0.47434
     18
OC-Rh-(Cp) OA TS singlet
  C      -1.28505       -1.49000       -0.00619
  C      -1.46390       -0.75314        1.22526
  C      -1.83549        0.55027        0.88128
  C      -1.91222        0.63117       -0.55714
  C      -1.66479       -0.65702       -1.09570
  H      -2.00669        1.37054        1.56551
  H      -2.20490        1.50869       -1.11852
  H      -1.69401       -0.93711       -2.13874
  H      -1.02519       -2.53828       -0.07318
  H      -1.30495       -1.13947        2.22230
  H       0.98126        1.18753       -1.03214
  C       1.20354        2.08122        0.15003
  H       1.09999        2.07881        1.23790
  H       2.26245        2.20821       -0.08635
  H       0.64346        2.92665       -0.25659
  Rh      0.24180        0.13068       -0.11265
  C       1.85564       -0.74438        0.03767
  O       2.87265       -1.28185        0.11725
     18
OC-Rh-(Cp) OA TS triplet
  C      -1.73433        0.46099        1.11261
  C      -2.08806        0.76603       -0.22768
  C      -1.90462       -0.41014       -1.00761
  C      -1.49300       -1.45534       -0.13715
  C      -1.39579       -0.91859        1.17338
  H      -2.09426       -0.50279       -2.06858
  H      -1.29961       -2.48051       -0.42239
  H      -1.08539       -1.45569        2.05961
  H      -1.75597        1.14721        1.94833
  H      -2.41040        1.72944       -0.59776
  H       0.30064        1.61442       -0.90139
  C       1.58514        1.80360        0.29254
  H       1.91583        1.47875        1.28276
  H       2.44862        1.84682       -0.37597
  H       1.16705        2.80749        0.39173
  Rh      0.23995        0.19401       -0.22300
  C       1.80869       -1.01908        0.19216
  O       2.91841       -1.28507        0.04115
     29
(Me)3P-Rh-(Cp) OA TS singlet
  C       1.46906       -1.64976        0.07580
  C       1.81102       -1.05939       -1.20110
  C       2.53991        0.10333       -0.93678
  C       2.68530        0.23120        0.49311
  C       2.10972       -0.90948        1.10930
  H       2.91410        0.80651       -1.66942
  H       3.23638        1.01510        0.99632
  H       2.11068       -1.14421        2.16405
  H       0.94555       -2.58856        0.20666
  H       1.53143       -1.44256       -2.17299
  H      -0.00065        1.60317        0.97388
  C      -0.03315        2.45758       -0.15515
  H       0.07891        2.38070       -1.24063
  H      -1.03316        2.85749        0.04581
  H       0.70122        3.18000        0.21261
  Rh      0.45568        0.32161        0.13384
  P      -1.70307       -0.24290       -0.00436
  C      -2.58339        0.22974       -1.55397
  H      -2.09052       -0.24932       -2.40521
  H      -3.64023       -0.06046       -1.53588
  H      -2.51117        1.31315       -1.69020
  C      -2.83335        0.45299        1.27040
  H      -3.87438        0.15713        1.09854
  H      -2.51336        0.10724        2.25719
  H      -2.76627        1.54496        1.25803
  C      -2.09346       -2.03762        0.09662
  H      -3.17026       -2.22269        0.01522
  H      -1.57763       -2.56564       -0.71092
  H      -1.73022       -2.43242        1.04984
     29
(Me)3P-Rh-(Cp) OA TS triplet
  C       1.43743       -1.51642       -1.01923
  C       2.49372       -0.56755       -0.88717
  C       2.74011       -0.37597        0.49114
  C       1.79981       -1.15377        1.21818
  C       1.03887       -1.90288        0.28357
  H       3.47118        0.29597        0.92095
  H       1.73446       -1.22742        2.29576
  H       0.26346       -2.61884        0.52782
  H       1.05559       -1.91766       -1.94928
  H       3.04278       -0.11341       -1.70213
  H       0.04457        1.65596        0.93571
  C       1.20862        2.54396        0.01461
  H       0.95161        2.80160       -1.02314
  H       0.86572        3.35886        0.65601
  H       2.29161        2.45512        0.11818
  Rh      0.47851        0.50479       -0.04938
  P      -1.82434       -0.10542       -0.01083
  C      -2.43135       -1.46842       -1.09362
  H      -1.87602       -2.38401       -0.86930
  H      -3.50254       -1.65743       -0.95924
  H      -2.24220       -1.20941       -2.13987
  C      -2.99321        1.24956       -0.43948
  H      -4.03841        0.93101       -0.35750
  H      -2.82021        2.09583        0.23178
  H      -2.80207        1.58627       -1.46301
  C      -2.44900       -0.63540        1.63582
  H      -3.51848       -0.87339        1.61463
  H      -1.88977       -1.51658        1.96446
  H      -2.26895        0.16449        2.35973
     43
1-Rh-(Cp) OA TS singlet
  C      -2.72623        1.40086        0.08018
  C      -2.35095        0.98725       -1.24655
  C      -2.88073       -0.31792       -1.48379
  C      -3.44455       -0.76091       -0.26367
  C      -3.36569        0.31013        0.68706
  H      -0.67674       -1.88901        0.39823
  H      -2.83583       -0.86751       -2.41346
  H      -3.91737       -1.71931       -0.09275
  H      -3.73914        0.27259        1.70273
  H      -2.54008        2.36783        0.52800
  H      -1.87912        1.61498       -1.99130
  C      -0.58559       -1.62664        1.79267
  H      -0.81627       -0.81693        2.49120
  H      -1.18966       -2.49401        2.07729
  H       0.47209       -1.88036        1.91940
  C       0.67181        0.08841       -0.14520
  N       1.70859       -0.69825       -0.45005
  C       1.24630        1.46731        0.22460
  C       3.06279       -0.14819       -0.19018
  C       2.75942        1.35070       -0.06133
  C       0.63432        2.58950       -0.62064
  C       0.96373        1.74580        1.71061
  C       4.02912       -0.41449       -1.34828
  C       3.61857       -0.75506        1.10538
  H       2.99750        1.84913       -1.00778
  H       3.37046        1.82035        0.71606
  H       0.73259        2.37619       -1.69081
  H       1.15232        3.53329       -0.41094
  H      -0.42451        2.72204       -0.39333
  H       1.36628        0.95908        2.35762
  H      -0.11430        1.80021        1.88553
  H       1.42034        2.69828        2.00516
  H       4.92985        0.19179       -1.20682
  H       3.57470       -0.13463       -2.30451
  H       4.34701       -1.46085       -1.40162
  H       2.95315       -0.55539        1.95052
  H       4.60113       -0.32631        1.32973
  H       3.73884       -1.84011        1.01211
  C       1.57702       -2.08132       -0.87404
  H       2.37966       -2.33450       -1.57012
  H       1.61857       -2.77065       -0.02289
  H       0.61247       -2.19789       -1.36818
  Rh     -1.18556       -0.42318        0.05445
     43
1-Rh-(Cp) OA TS triplet
  C      -2.39038       -0.75698       -1.68673
  C      -1.80425       -1.86030       -1.02903
  C      -2.34663       -1.92920        0.27841
  C      -3.33690       -0.91585        0.39728
  C      -3.35046       -0.17491       -0.80860
  H      -0.89178        0.77943        1.73196
  H      -2.11892       -2.67745        1.02720
  H      -3.95935       -0.73767        1.26442
  H      -4.00997        0.65072       -1.04369
  H      -2.18044       -0.43342       -2.69858
  H      -1.01672       -2.48937       -1.42512
  C      -2.10414        1.94922        1.47976
  H      -2.06924        2.71445        0.69188
  H      -3.14339        1.68605        1.68657
  H      -1.67206        2.38513        2.38474
  C       0.75976        0.12986       -0.06074
  N       1.60451       -0.81057        0.31752
  C       1.58156        1.27473       -0.65290
  C       3.05360       -0.56301        0.07642
  C       2.99808        0.67874       -0.83012
  C       0.99056        1.73199       -1.99183
  C       1.57364        2.45660        0.33417
  C       3.69043       -1.76124       -0.63111
  C       3.77342       -0.28804        1.40327
  H       3.14572        0.37790       -1.87349
  H       3.78716        1.39551       -0.58251
  H       0.91034        0.89551       -2.69424
  H       1.62680        2.50312       -2.44299
  H      -0.01235        2.15003       -1.85327
  H       1.96462        2.17115        1.31590
  H       0.55659        2.83175        0.48166
  H       2.19249        3.27203       -0.05800
  H       4.72021       -1.51613       -0.91119
  H       3.13736       -2.01295       -1.54221
  H       3.72308       -2.64670        0.01295
  H       3.32629        0.56139        1.92654
  H       4.82663       -0.05869        1.21045
  H       3.74254       -1.15585        2.07058
  C       1.18763       -2.04820        0.95543
  H       1.16414       -2.86772        0.22977
  H       1.88112       -2.30899        1.75974
  H       0.18941       -1.90223        1.36545
  Rh     -1.26016        0.32370        0.27424
     50
2-Rh-(Cp) OA TS singlet
  C       2.28388        1.72761       -0.36551
  C       3.23373        1.18340        0.50561
  C       3.78884        0.01644       -0.11807
  C       3.24252       -0.10281       -1.42280
  C       2.24350        0.89821       -1.54824
  H       4.56684       -0.60938        0.30040
  H       3.50360       -0.84478       -2.16432
  H       1.65290        1.09498       -2.43361
  H       1.68800        2.61460       -0.19395
  H       3.48544        1.55257        1.49136
  C      -0.38677       -0.55418       -0.00888
  N      -1.15586       -1.62201       -0.22970
  C      -2.62088       -1.44139       -0.09406
  C      -2.69884       -0.02401        0.49012
  C      -3.19715       -2.48224        0.87038
  C      -3.31860       -1.54285       -1.45788
  H      -2.85733       -0.08635        1.57218
  H      -3.54655        0.52769        0.07433
  H      -4.24888       -2.25431        1.07430
  H      -2.65134       -2.46868        1.81980
  H      -3.14950       -3.49534        0.45629
  H      -2.91909       -0.80887       -2.16287
  H      -4.39005       -1.35306       -1.33503
  H      -3.21115       -2.53790       -1.90203
  C      -0.64332       -2.92363       -0.62346
  H       0.27057       -2.78180       -1.20092
  H      -0.41545       -3.54289        0.25077
  H      -1.38694       -3.44411       -1.23242
  C      -1.33194        0.64281        0.20734
  C      -1.35142        1.47406       -1.09756
  C      -0.87391        1.56852        1.36615
  C      -2.37907        2.61978       -1.05025
  H      -1.53579        0.83264       -1.96618
  C      -1.20131        3.05461        1.13541
  H      -1.34422        1.23007        2.29759
  H       0.20485        1.45009        1.50019
  H      -2.06346        3.39357       -1.75981
  H      -3.35856        2.27062       -1.39831
  C      -2.50779        3.22732        0.36111
  H      -1.24897        3.57402        2.09866
  H      -2.78574        4.28477        0.29412
  H      -3.31447        2.73052        0.91636
  H      -0.39006        3.53317        0.57007
  H      -0.34682        1.88265       -1.23771
  H       1.52244       -2.00830        0.52195
  C       1.45847       -1.72030        1.90986
  H       2.31020       -2.35930        2.16306
  H       1.49361       -0.84360        2.56296
  H       0.53404       -2.26300        2.13161
  Rh      1.54630       -0.48099        0.09208
     50
2-Rh-(Cp) OA TS triplet
  C       2.24612        1.73811       -0.56899
  C       3.19024        1.34465        0.41761
  C       3.90755        0.23413       -0.08629
  C       3.37808       -0.08694       -1.36831
  C       2.37022        0.86647       -1.67614
  H       4.71411       -0.28421        0.41430
  H       3.74038       -0.86635       -2.02608
  H       1.78604        0.90216       -2.58624
  H       1.55326        2.56577       -0.48264
  H       3.34629        1.82274        1.37571
  C      -0.42149       -0.48600       -0.17319
  N      -1.14012       -1.57772       -0.37706
  C      -2.59982       -1.49963       -0.10792
  C      -2.71238       -0.09402        0.50813
  C      -3.00997       -2.59083        0.88477
  C      -3.40096       -1.63647       -1.40868
  H      -2.79974       -0.18058        1.59668
  H      -3.60925        0.42252        0.15372
  H      -4.04946       -2.43742        1.19305
  H      -2.37589       -2.55376        1.77723
  H      -2.93696       -3.59171        0.44508
  H      -3.12167       -0.86367       -2.13032
  H      -4.46982       -1.53462       -1.19397
  H      -3.25194       -2.61505       -1.87742
  C      -0.54488       -2.83860       -0.78498
  H       0.43603       -2.63721       -1.22073
  H      -0.42051       -3.50712        0.07339
  H      -1.17232       -3.33346       -1.53212
  C      -1.39513        0.64283        0.15444
  C      -1.52289        1.47535       -1.14655
  C      -0.89800        1.58316        1.28482
  C      -2.57747        2.59136       -1.03144
  H      -1.74996        0.82781       -2.00037
  C      -1.27802        3.05937        1.07400
  H      -1.30889        1.23625        2.24086
  H       0.18945        1.49693        1.36362
  H      -2.32925        3.37515       -1.75649
  H      -3.56548        2.21281       -1.31932
  C      -2.63649        3.19129        0.38711
  H      -1.27686        3.57841        2.03847
  H      -2.95382        4.23869        0.34284
  H      -3.38848        2.66520        0.99039
  H      -0.51793        3.55794        0.45721
  H      -0.53794        1.90638       -1.35439
  H       2.41338       -1.52217        1.20842
  C       1.03752       -1.36857        2.12527
  H       1.71984       -1.37811        2.97987
  H       0.22884       -0.67293        2.37306
  H       0.60930       -2.37214        2.02705
  Rh      1.65081       -0.58151        0.18148
     68
3-Rh-(Cp) OA TS singlet
  C      -1.26377       -2.19931       -0.71705
  C      -1.23262       -2.34505        0.70944
  C      -2.53483       -2.12283        1.18614
  C      -3.36909       -1.83588        0.06128
  C      -2.60087       -1.95758       -1.12585
  H      -2.34951        0.97055        1.12295
  H      -2.85195       -2.13578        2.22070
  H      -4.42916       -1.61924        0.10648
  H      -2.95916       -1.85588       -2.14089
  H      -0.42587       -2.38757       -1.36846
  H      -0.35829       -2.58986        1.29472
  C      -3.52580        1.24907        0.25507
  H      -3.83993        1.11540       -0.78408
  H      -4.29484        0.82970        0.90951
  H      -3.47712        2.32254        0.44883
  C      -0.37572        1.14097       -0.25526
  N       0.94775        0.87433       -0.27203
  C      -0.50309        2.65097       -0.57321
  C       1.87901        2.02913       -0.52791
  C       0.89679        3.06252       -1.07492
  C      -1.51865        2.93964       -1.68608
  C      -0.85620        3.44052        0.70065
  C       2.98672        1.71394       -1.53772
  C       2.58191        2.49614        0.75327
  H       0.91491        3.03676       -2.17077
  H       1.16315        4.08022       -0.77203
  H      -1.34332        2.28569       -2.54678
  H      -1.40564        3.97985       -2.01718
  H      -2.54810        2.79743       -1.36433
  H      -0.10221        3.30876        1.48198
  H      -1.81390        3.13403        1.11976
  H      -0.91170        4.50979        0.46403
  H       3.62021        2.60118       -1.64064
  H       2.59245        1.47893       -2.52685
  H       3.62051        0.88953       -1.19600
  H       1.88832        2.77167        1.54842
  H       3.19307        3.37458        0.52210
  H       3.24858        1.71530        1.12762
  Rh     -1.83597       -0.12675        0.10279
  C       1.50001       -0.40735        0.08137
  C       1.65993       -0.70147        1.45470
  C       1.87679       -1.33182       -0.92563
  C       2.25157       -1.91278        1.81393
  C       2.45196       -2.53205       -0.49041
  C       2.65004       -2.82126        0.85130
  H       2.38349       -2.15071        2.86544
  H       2.75576       -3.27673       -1.21328
  H       3.10442       -3.76470        1.13919
  C       1.76148       -1.12617       -2.45754
  H       2.67852       -0.60297       -2.75584
  C       1.78135       -2.45579       -3.23870
  H       1.62193       -2.24979       -4.30131
  H       2.73658       -2.98177       -3.16226
  H       0.98820       -3.13748       -2.91055
  C       0.58210       -0.29217       -2.99271
  H      -0.38422       -0.67050       -2.65568
  H       0.62893        0.75458       -2.70103
  H       0.60073       -0.32343       -4.08742
  C       1.18775        0.20131        2.59158
  H       0.78651        1.11883        2.16008
  C       2.32936        0.56491        3.55559
  H       1.99190        1.33436        4.25901
  H       2.63575       -0.30426        4.14873
  H       3.21728        0.94104        3.04113
  C       0.04317       -0.43837        3.39144
  H      -0.24400        0.22310        4.21733
  H      -0.82936       -0.59531        2.75568
  H       0.34580       -1.39988        3.82376
     68
3-Rh-(Cp) OA TS triplet
  C      -1.01594       -2.74639       -0.07111
  C      -1.81744       -2.33308        1.02073
  C      -3.10944       -1.98657        0.51731
  C      -3.09701       -2.18291       -0.88850
  C      -1.79610       -2.63602       -1.25819
  H      -3.35491        1.35543        0.71658
  H      -3.95732       -1.66383        1.10754
  H      -3.93200       -2.03395       -1.56033
  H      -1.47997       -2.89910       -2.25909
  H       0.01588       -3.06425       -0.00514
  H      -1.50406       -2.29857        2.05598
  C      -4.04350        2.09028        1.15369
  H      -4.39158        1.72300        2.12255
  H      -3.51797        3.03984        1.28956
  H      -4.89631        2.23555        0.48545
  C      -0.16322        0.79310       -0.87844
  N       1.07611        0.85506       -0.39995
  C      -0.32338        1.91691       -1.90128
  C       1.92639        1.99710       -0.89096
  C       1.10291        2.47215       -2.09934
  C      -0.91102        1.38165       -3.21255
  C      -1.28526        2.96812       -1.31659
  C       3.33439        1.56773       -1.29995
  C       2.06207        3.07803        0.18679
  H       1.53446        2.06246       -3.01981
  H       1.12075        3.56277       -2.19024
  H      -0.27666        0.59973       -3.64309
  H      -1.00188        2.19457       -3.94348
  H      -1.90216        0.94895       -3.04161
  H      -0.95989        3.32721       -0.33443
  H      -2.28521        2.54053       -1.19672
  H      -1.35086        3.82935       -1.99190
  H       3.89202        2.45435       -1.61939
  H       3.31599        0.86970       -2.13913
  H       3.87552        1.11568       -0.46229
  H       1.09566        3.47766        0.50144
  H       2.65693        3.90777       -0.20851
  H       2.57928        2.68161        1.06488
  Rh     -1.63063       -0.48911       -0.37824
  C       1.49747       -0.05248        0.64622
  C       1.07385        0.22299        1.96348
  C       2.23183       -1.22607        0.33454
  C       1.43613       -0.65935        2.98224
  C       2.54600       -2.07269        1.40268
  C       2.16655       -1.79882        2.70857
  H       1.12024       -0.45515        4.00107
  H       3.09610       -2.98580        1.22130
  H       2.43403       -2.48657        3.50535
  C       2.73435       -1.62913       -1.06791
  H       3.57363       -0.96554       -1.29995
  C       3.31878       -3.05064       -1.11965
  H       3.64303       -3.26433       -2.14281
  H       4.19421       -3.17381       -0.47529
  H       2.57334       -3.80644       -0.84482
  C       1.71683       -1.50412       -2.21369
  H       0.80306       -2.06054       -1.99597
  H       1.42726       -0.47509       -2.41676
  H       2.15807       -1.90802       -3.13158
  C       0.19013        1.40166        2.35706
  H      -0.03351        1.98378        1.46246
  C       0.87506        2.32278        3.37814
  H       0.26432        3.21702        3.54580
  H       0.99294        1.82075        4.34520
  H       1.86777        2.64484        3.05178
  C      -1.15774        0.92390        2.91600
  H      -1.79622        1.78468        3.14426
  H      -1.67661        0.29281        2.18712
  H      -1.02799        0.34672        3.83896
     39
4-Rh-(Cp) OA TS singlet
  C      -2.19693        1.12915       -1.04732
  C      -2.80570       -0.12940       -1.33842
  C      -3.28819       -0.64612       -0.11210
  C      -3.08288        0.34248        0.90803
  C      -2.44437        1.45124        0.33415
  H      -0.52330       -1.92243        0.20695
  H      -3.78813       -1.59604        0.02554
  H      -3.37279        0.23889        1.94599
  H      -2.17735        2.37111        0.83671
  H      -1.76045        1.79584       -1.77944
  H      -2.86084       -0.60522       -2.30727
  C      -0.32744       -1.79557        1.61282
  H      -0.46714       -1.04750        2.39880
  H      -0.94755       -2.66210        1.86236
  H       0.72453       -2.10008        1.63030
  C       0.85329        0.05200       -0.25288
  N       1.83167       -0.75729       -0.64581
  C       1.53088        1.38517        0.10451
  C       2.97687        1.18094       -0.40589
  C       0.88975        2.57976       -0.60553
  C       1.45648        1.59529        1.62602
  C       3.86897       -0.90456        0.55076
  H       3.10150        1.65307       -1.38717
  H       3.73122        1.59392        0.26973
  H       0.82852        2.41232       -1.68599
  H       1.49107        3.48032       -0.43024
  H      -0.11794        2.76347       -0.22901
  H       1.90320        0.76107        2.17635
  H       0.41178        1.67820        1.93937
  H       1.98476        2.51463        1.90583
  H       3.36719       -0.77010        1.52144
  H       4.87841       -0.48918        0.60490
  H       3.96066       -1.97627        0.35139
  C       1.70256       -2.07796       -1.22766
  H       1.77903       -2.86453       -0.46874
  H       0.72554       -2.14740       -1.70667
  H       2.50537       -2.19877       -1.95891
  Rh     -1.00453       -0.41584        0.04140
  N       3.17219       -0.26340       -0.56332
     39
4-Rh-(Cp) OA TS triplet
  C      -2.22681        1.24521       -1.07575
  C      -2.89569        0.02603       -1.34222
  C      -3.47785       -0.43055       -0.12396
  C      -3.13128        0.48275        0.89689
  C      -2.33764        1.50778        0.31537
  H      -1.49630       -1.93952        0.75012
  H      -4.07926       -1.32158       -0.00454
  H      -3.40281        0.40462        1.94127
  H      -1.94144        2.36829        0.83957
  H      -1.69351        1.84582       -1.80028
  H      -3.01061       -0.43884       -2.31278
  C      -0.11519       -1.66302        1.70427
  H       0.45238       -0.85645        2.17696
  H      -0.70617       -2.13964        2.49117
  H       0.59118       -2.40780        1.32121
  C       0.90782        0.14058       -0.35232
  N       1.85179       -0.67331       -0.76454
  C       1.61751        1.40554        0.12855
  C       3.09004        1.16148       -0.30130
  C       1.04839        2.62880       -0.60191
  C       1.45871        1.60001        1.64333
  C       3.79978       -1.04021        0.53079
  H       3.31365        1.70937       -1.22340
  H       3.81192        1.46740        0.46075
  H       1.05278        2.47946       -1.68691
  H       1.65495        3.51396       -0.37444
  H       0.02092        2.82570       -0.28951
  H       1.93826        0.79706        2.21165
  H       0.39899        1.62137        1.91487
  H       1.91796        2.54851        1.94554
  H       3.21724       -0.96835        1.46233
  H       4.81304       -0.67035        0.70398
  H       3.87710       -2.09362        0.24776
  C       1.65628       -1.95542       -1.41217
  H       1.86197       -2.78079       -0.72323
  H       0.61736       -2.01987       -1.73869
  H       2.33066       -2.01917       -2.26955
  Rh     -1.05354       -0.57643        0.07288
  N       3.22027       -0.27530       -0.57558
     34
5-Rh-(Cp) OA TS singlet
  C      -1.57741       -1.20621       -1.36072
  C      -2.25206       -1.75374       -0.23084
  C      -3.12964       -0.74840        0.24780
  C      -3.10124        0.35451       -0.67299
  C      -2.17218        0.07102       -1.68109
  H      -0.62925        0.27857        1.90645
  H      -3.78629       -0.83177        1.10417
  H      -3.69243        1.25726       -0.58454
  H      -1.92328        0.69342       -2.52980
  H      -0.85572       -1.72729       -1.97855
  H      -2.10353       -2.73662        0.19532
  C      -0.84986        1.66588        1.87870
  H      -1.21586        2.41192        1.16608
  H      -1.53351        1.66532        2.73415
  H       0.13906        1.98331        2.22523
  C       0.97277        0.23323        0.02377
  N       1.88242       -0.76265        0.15036
  C       1.73516        1.35143       -0.46048
  C       3.03024        0.93656       -0.60937
  C       1.17142        2.69762       -0.78734
  C       4.32440       -1.07906        0.12877
  H       3.91108        1.47040       -0.94098
  H       0.27277        2.58923       -1.40258
  H       1.89724        3.31440       -1.32735
  H       0.87543        3.23283        0.12088
  H       4.46873       -1.02896        1.21462
  H       5.17294       -0.60392       -0.36631
  H       4.28396       -2.12475       -0.18539
  C       1.62699       -2.14407        0.49581
  H       2.25972       -2.46287        1.32983
  H       0.57791       -2.17829        0.79481
  H       1.78967       -2.79694       -0.36791
  Rh     -0.97025        0.07374        0.35569
  N       3.12914       -0.37964       -0.28558
     34
5-Rh-(Cp) OA TS triplet
  C      -0.99556       -1.09507       -1.81164
  C      -1.56632       -1.91319       -0.80928
  C      -2.73945       -1.27460       -0.33118
  C      -2.85920       -0.02794       -1.00498
  C      -1.76652        0.08925       -1.89990
  H      -0.53016       -0.15852        1.96561
  H      -3.42772       -1.67087        0.40307
  H      -3.66448        0.68405       -0.88281
  H      -1.58825        0.91580       -2.57649
  H      -0.07611       -1.29311       -2.34862
  H      -1.21177       -2.88931       -0.50158
  C      -2.46127        1.08260        1.84327
  H      -2.89020        1.93304        1.29487
  H      -3.27337        0.39281        2.09659
  H      -2.02746        1.45069        2.77702
  C       1.00721        0.29824        0.08369
  N       1.94886       -0.63954        0.29494
  C       1.72018        1.42397       -0.42788
  C       3.04535        1.07493       -0.50154
  C       1.09320        2.72469       -0.82075
  C       4.40993       -0.89430        0.27931
  H       3.91110        1.63665       -0.82587
  H       0.32964        2.56606       -1.58963
  H       1.83582        3.42850       -1.20974
  H       0.59540        3.18989        0.03685
  H       4.56405       -0.88462        1.36406
  H       5.24076       -0.37686       -0.20233
  H       4.39202       -1.92707       -0.07780
  C       1.75160       -2.00398        0.73576
  H       2.39582       -2.23331        1.58953
  H       0.70794       -2.07387        1.03905
  H       1.94457       -2.70838       -0.07968
  Rh     -1.04583        0.20090        0.53976
  N       3.19396       -0.20756       -0.09070
     46
6-Rh-(Cp) OA TS singlet
  C       2.55814        0.60165       -1.42948
  C       2.91596        1.29867       -0.21793
  C       3.48085        0.36169        0.65236
  C       3.51194       -0.91087       -0.01158
  C       3.02294       -0.74077       -1.33036
  H       3.81940        0.54948        1.66346
  H       3.92470       -1.82313        0.39982
  H       2.97583       -1.49521       -2.10319
  H       2.14893        1.05979       -2.32082
  H       2.76700        2.35173       -0.01925
  C      -0.59637        0.16211       -0.13097
  C      -3.05424       -0.50730       -0.12645
  C      -3.23937        0.74301        0.73234
  H      -2.86083        0.54287        1.74348
  H      -4.31143        0.94725        0.82744
  C      -2.49640        1.91119        0.12479
  H      -2.69569        2.83486        0.67992
  H      -2.85502        2.08715       -0.89600
  C      -0.98012        1.64010        0.12078
  N      -1.59475       -0.69564       -0.40457
  C      -1.27211       -2.01542       -0.95427
  H      -0.33008       -1.94576       -1.49410
  H      -1.16656       -2.76909       -0.16724
  H      -2.06560       -2.33195       -1.63602
  C      -3.57888       -1.71052        0.67323
  H      -4.60589       -1.50388        0.99254
  H      -3.59563       -2.63527        0.09011
  H      -2.97036       -1.87436        1.56895
  C      -3.83649       -0.38138       -1.44519
  H      -4.88532       -0.14955       -1.23152
  H      -3.42935        0.40873       -2.08132
  H      -3.82063       -1.31259       -2.01859
  C      -0.36654        2.48580       -1.01014
  H       0.72174        2.46259       -0.98175
  H      -0.69379        2.12389       -1.99172
  H      -0.69723        3.52612       -0.90178
  C      -0.39407        2.10097        1.46805
  H      -0.84679        1.56161        2.30816
  H       0.68347        1.92756        1.50347
  H      -0.58649        3.17158        1.60715
  H       0.69455       -1.80423        0.63409
  C       0.58557       -1.34261        1.98416
  H       0.82698       -0.45537        2.57761
  H      -0.48341       -1.54822        2.11061
  H       1.15332       -2.18228        2.39723
  Rh      1.26183       -0.42295        0.11056
     46
6-Rh-(Cp) OA TS triplet
  C       2.42767        0.00818       -1.71728
  C       2.97316        0.98001       -0.84039
  C       3.58138        0.29738        0.25502
  C       3.39782       -1.08930        0.05650
  C       2.66554       -1.27289       -1.15657
  H       4.10688        0.75968        1.08027
  H       3.74531       -1.87801        0.71099
  H       2.38989       -2.22284       -1.59437
  H       1.89043        0.21268       -2.63348
  H       2.95692        2.05179       -0.99304
  C      -0.62158        0.27631       -0.38993
  C      -2.89577       -0.75512       -0.01418
  C      -3.10826        0.51062        0.82767
  H      -2.54368        0.42072        1.76568
  H      -4.16705        0.57597        1.10209
  C      -2.64526        1.74826        0.07780
  H      -2.92991        2.66155        0.61435
  H      -3.13891        1.79586       -0.90037
  C      -1.11605        1.70080       -0.10448
  N      -1.57640       -0.65192       -0.69965
  C      -1.09931       -1.87460       -1.32297
  H      -0.32163       -1.62040       -2.04318
  H      -0.66661       -2.57264       -0.59034
  H      -1.91291       -2.38142       -1.84937
  C      -2.91116       -1.97437        0.92223
  H      -3.81969       -1.96039        1.53492
  H      -2.89593       -2.92088        0.37269
  H      -2.04501       -1.95107        1.59324
  C      -4.01989       -0.88677       -1.05385
  H      -4.99076       -0.95102       -0.55019
  H      -4.03517       -0.02793       -1.73114
  H      -3.90907       -1.79010       -1.66124
  C      -0.72422        2.54378       -1.33446
  H       0.36390        2.57893       -1.45028
  H      -1.15014        2.11207       -2.24658
  H      -1.09904        3.57104       -1.23090
  C      -0.44092        2.31428        1.13383
  H      -0.73058        1.79926        2.05561
  H       0.65366        2.27304        1.05482
  H      -0.72221        3.37010        1.22985
  H       0.45311       -1.35052        1.00317
  C       0.81026       -0.64806        2.38484
  H       1.13748        0.32507        2.77358
  H      -0.21731       -0.81193        2.72411
  H       1.45096       -1.42500        2.80818
  Rh      1.23425       -0.16336        0.34680
     39
7-Rh-(Cp) OA TS singlet
  C      -2.18046        1.20816       -1.08313
  C      -2.51973       -0.05845       -1.67111
  C      -3.26229       -0.77254       -0.70640
  C      -3.43694        0.07084        0.43957
  C      -2.83760        1.32099        0.18311
  H      -0.61850       -1.79382        0.53756
  H      -3.65605       -1.77441       -0.81521
  H      -3.98231       -0.20144        1.33457
  H      -2.84889        2.18776        0.82975
  H      -1.64549        2.00324       -1.58822
  H      -2.24941       -0.39578       -2.66183
  C      -0.60336       -1.50025        1.92579
  H      -0.85078       -0.66699        2.59034
  H      -1.22594       -2.35390        2.21185
  H       0.44617       -1.76203        2.09837
  C       0.74698        0.18127       -0.02908
  N       1.79300       -0.57933       -0.45096
  C       3.10379        0.03664       -0.16761
  C       2.67358        1.50416       -0.03890
  C       0.52037        2.56118        0.66842
  C       4.10970       -0.16304       -1.29879
  C       3.65437       -0.49800        1.16193
  H       2.78539        2.04472       -0.99273
  H       3.24031        2.04066        0.72999
  H      -0.44887        2.24978        1.05902
  H       0.36239        3.21250       -0.20304
  H       1.05865        3.12959        1.43519
  H       4.98079        0.48063       -1.13471
  H       3.66346        0.09658       -2.26401
  H       4.47038       -1.19552       -1.34477
  H       2.94570       -0.30105        1.97317
  H       4.60870       -0.01752        1.40490
  H       3.82492       -1.57824        1.10628
  C       1.69115       -1.97294       -0.81771
  H       1.82333       -2.64253        0.04279
  H       0.70169       -2.14477       -1.24196
  H       2.44940       -2.21252       -1.56886
  N       1.27499        1.38451        0.32353
  Rh     -1.13929       -0.34554        0.13238
     39
7-Rh-(Cp) OA TS triplet
  C      -1.53706       -1.69344       -1.18332
  C      -2.27900       -1.88273        0.01111
  C      -3.31059       -0.90623        0.04374
  C      -3.15263       -0.06581       -1.08232
  C      -2.04944       -0.55299       -1.84126
  H      -0.85916        0.59181        1.84266
  H      -4.05984       -0.80039        0.81738
  H      -3.78966        0.76783       -1.34977
  H      -1.69662       -0.14720       -2.78110
  H      -0.67867       -2.27469       -1.49677
  H      -2.14497       -2.68500        0.72590
  C      -2.26702        1.47546        1.90899
  H      -1.74044        2.31203        2.37798
  H      -3.05379        1.88236        1.26461
  H      -2.73496        0.87431        2.69302
  C       0.85745        0.27686       -0.06242
  N       1.74435       -0.68788        0.24278
  C       3.15176       -0.27515        0.04347
  C       2.94138        0.93891       -0.87773
  C       0.95225        2.41375       -1.29100
  C       3.98038       -1.37357       -0.61743
  C       3.76879        0.15678        1.38108
  H       3.06778        0.67372       -1.93929
  H       3.62289        1.76439       -0.64579
  H      -0.07711        2.52733       -0.94205
  H       0.94008        2.25975       -2.37909
  H       1.50556        3.33324       -1.07129
  H       4.97077       -0.98850       -0.88299
  H       3.49081       -1.73286       -1.52820
  H       4.12565       -2.22264        0.05847
  H       3.17258        0.95449        1.83570
  H       4.78831        0.52604        1.22522
  H       3.82123       -0.68024        2.08423
  C       1.40997       -1.88387        0.98179
  H       1.85626       -1.87221        1.98372
  H       0.32566       -1.92466        1.08334
  H       1.75694       -2.77710        0.45096
  N       1.55744        1.29606       -0.60908
  Rh     -1.21154        0.34696        0.32554
     13
CO-Ir-(Cp) singlet
  C      -0.90590        1.49318        0.00111
  C      -1.40013        0.79991       -1.18048
  C      -2.01362       -0.37613       -0.72381
  C      -2.01374       -0.37732        0.72265
  C      -1.40046        0.79805        1.18142
  Ir      0.22559       -0.28449       -0.00009
  H      -2.42814       -1.15802       -1.34627
  H      -2.42842       -1.16023        1.34372
  H      -1.27890        1.11283        2.20746
  H      -0.43841        2.46907        0.00196
  H      -1.27818        1.11634       -2.20597
  C       1.99552        0.21486        0.00003
  O       3.11399        0.52628        0.00011
     13
CO-Ir-(Cp) triplet
  C      -1.10239        1.59177        0.00186
  C      -1.40946        0.81741       -1.15433
  C      -1.94444       -0.43449       -0.71150
  C      -1.94505       -0.43656        0.70869
  C      -1.41053        0.81415        1.15558
  Ir      0.23114       -0.29746       -0.00002
  H      -2.28857       -1.23710       -1.34950
  H      -2.28989       -1.24093        1.34407
  H      -1.29459        1.12478        2.18414
  H      -0.67861        2.58647        0.00347
  H      -1.29252        1.13090       -2.18191
  C       2.01935        0.22541       -0.00005
  O       3.10025        0.63426        0.00000
     18
CO-Ir-(Cp)(H)(CH3) singlet
  C      -1.42472        0.72760        1.34256
  C      -1.46761        1.52077        0.14467
  C      -1.82849        0.67827       -0.93371
  C      -1.97733       -0.65531       -0.42303
  C      -1.74699       -0.60193        0.98942
  H       0.76830       -0.49735       -1.57504
  H      -1.96086        0.98189       -1.96267
  H      -2.28808       -1.52383       -0.98603
  H      -1.78036       -1.44665        1.66428
  H      -1.19697        1.08706        2.33635
  H      -1.27829        2.58368        0.08282
  C       1.08501       -1.93163        0.33447
  H       1.20910       -2.00930        1.41968
  H       0.42777       -2.73979       -0.00227
  H       2.06151       -2.07955       -0.13304
  Ir      0.18735       -0.08822       -0.16180
  C       1.82545        0.71567        0.11241
  O       2.85255        1.21448        0.27669
     18
CO-Ir-(Cp)(H)(CH3) triplet
  C      -1.32351        1.39346        1.07226
  C      -1.15691        1.93829       -0.22560
  C      -1.53777        0.94987       -1.16770
  C      -2.05222       -0.16744       -0.44810
  C      -1.88633        0.10049        0.94454
  H       1.16954       -0.95827       -1.15345
  H      -1.52358        1.05390       -2.24400
  H      -2.49408       -1.05435       -0.88073
  H      -2.18396       -0.54861        1.75666
  H      -1.07772        1.88482        2.00421
  H      -0.70050        2.89053       -0.46006
  C      -0.08353       -2.35176        0.19358
  H       0.80015       -2.73119        0.72511
  H      -0.96953       -2.54845        0.80480
  H      -0.16938       -2.90656       -0.74490
  Ir      0.27808       -0.28476       -0.04499
  C       1.80798        0.89904        0.04346
  O       2.89139        1.28410        0.14777
     24
(Me)3P-Ir-(Cp) singlet
  C      -1.42559        1.56068        0.00073
  C      -1.89383        0.86561       -1.17001
  C      -2.55307       -0.30659       -0.71725
  C      -2.55339       -0.30734        0.71618
  C      -1.89443        0.86441        1.17050
  Ir     -0.36445       -0.35496       -0.00001
  H      -2.99927       -1.06596       -1.34518
  H      -2.99990       -1.06738        1.34310
  H      -1.76717        1.17730        2.19674
  H      -0.91654        2.51602        0.00136
  H      -1.76606        1.17958       -2.19586
  P       1.83817        0.08283        0.00000
  C       2.98529       -1.35837       -0.00134
  H       4.03169       -1.03343       -0.00118
  H       2.79973       -1.97219        0.88466
  H       2.79952       -1.97071       -0.88831
  C       2.48026        1.06590        1.42068
  H       3.55187        1.27431        1.32340
  H       1.93200        2.01123        1.47452
  H       2.29653        0.51615        2.34774
  C       2.47970        1.06815       -1.41938
  H       3.55135        1.27636       -1.32219
  H       2.29558        0.51988       -2.34723
  H       1.93146        2.01358       -1.47147
     24
(Me)3P-Ir-(Cp) triplet
  C      -1.55429        1.63224        0.00235
  C      -1.90950        0.88066       -1.15467
  C      -2.50788       -0.34267       -0.71473
  C      -2.50915       -0.34518        0.71086
  C      -1.91152        0.87664        1.15612
  Ir     -0.36464       -0.37262        0.00002
  H      -2.91691       -1.11375       -1.35313
  H      -2.91940       -1.11843        1.34584
  H      -1.78652        1.18488        2.18466
  H      -1.08364        2.60641        0.00448
  H      -1.78267        1.19245       -2.18193
  P       1.85987        0.08731        0.00002
  C       3.07553       -1.29483       -0.00002
  H       4.10733       -0.92558       -0.00012
  H       2.91426       -1.91677        0.88509
  H       2.91411       -1.91682       -0.88507
  C       2.44528        1.09545        1.42490
  H       3.50984        1.33978        1.33635
  H       1.86206        2.01968        1.46892
  H       2.27449        0.54268        2.35260
  C       2.44506        1.09537       -1.42500
  H       3.50965        1.33966       -1.33669
  H       2.27405        0.54256       -2.35263
  H       1.86187        2.01962       -1.46895
     29
(Me)3P-Ir-(Cp)(H)(CH3) singlet
  C      -1.50144        1.75580        0.04930
  C      -2.16032        0.95919       -0.91846
  C      -2.61601       -0.24129       -0.27605
  C      -2.25301       -0.14702        1.10699
  C      -1.56861        1.07264        1.31484
  H       0.06602       -0.82002       -1.60722
  H      -3.19606       -1.03088       -0.73179
  H      -2.45238       -0.89691        1.86098
  H      -1.18929        1.43860        2.25910
  H      -1.06329        2.72952       -0.12350
  H      -2.29872        1.21072       -1.96078
  C       0.12099       -2.20628        0.38511
  H       0.23290       -2.27781        1.47581
  H      -0.68981       -2.88287        0.09097
  H       1.03783       -2.60917       -0.06443
  Ir     -0.37403       -0.23842       -0.19555
  P       1.80631        0.25901        0.03171
  C       2.94307       -0.43561       -1.22775
  H       3.98647       -0.17974       -1.01545
  H       2.83106       -1.52314       -1.24568
  H       2.66136       -0.05058       -2.21131
  C       2.60473       -0.26648        1.60167
  H       3.66149        0.01928        1.63677
  H       2.07529        0.19256        2.44183
  H       2.51866       -1.35199        1.69987
  C       2.21151        2.05081       -0.01198
  H       1.67235        2.56034        0.79220
  H       3.28619        2.22504        0.10864
  H       1.87997        2.46982       -0.96615
     29
(Me)3P-Ir-(Cp)(H)(CH3) triplet
  C      -1.32576        1.33114        0.87834
  C      -1.60229        1.63946       -0.48268
  C      -2.76806        0.89681       -0.86602
  C      -3.12690        0.05620        0.18752
  C      -2.22804        0.27946        1.26345
  H      -0.89634       -0.85935       -1.55990
  H      -3.21367        0.90581       -1.85228
  H      -3.90493       -0.69539        0.16860
  H      -2.28351       -0.17075        2.24664
  H      -0.68503        1.89333        1.54708
  H      -1.15430        2.44472       -1.04997
  C       0.26607       -2.36455        0.13485
  H       0.89085       -2.50084        1.03106
  H      -0.60916       -3.01780        0.22955
  H       0.85047       -2.72708       -0.72290
  Ir     -0.31838       -0.39045       -0.10500
  P       1.86845        0.39304        0.03472
  C       2.97307       -0.40540       -1.19318
  H       3.98628        0.00925       -1.15468
  H       3.01105       -1.47922       -0.98922
  H       2.55662       -0.26525       -2.19440
  C       2.81086        0.16312        1.60053
  H       3.84802        0.50479        1.50675
  H       2.32127        0.71732        2.40674
  H       2.80480       -0.89852        1.86465
  C       2.09737        2.18113       -0.31401
  H       1.55033        2.77210        0.42659
  H       3.15471        2.46631       -0.29205
  H       1.68284        2.40541       -1.30094
     38
1-Ir-(Cp) singlet
  C      -2.24582        1.30936        0.25376
  C      -2.64412        0.74449       -1.03454
  C      -3.22189       -0.51388       -0.77255
  C      -3.22195       -0.72664        0.64579
  C      -2.69789        0.40835        1.29439
  H      -3.57848       -1.21653       -1.51304
  H      -3.57311       -1.62433        1.13796
  H      -2.61835        0.56747        2.35993
  H      -1.88513        2.31864        0.40749
  H      -2.54139        1.22293       -1.99819
  C       0.83848        0.19529       -0.12951
  N       1.75750       -0.80637       -0.25387
  C       1.60008        1.51364       -0.07027
  C       3.14859       -0.43088        0.01589
  C       3.08140        1.08829       -0.25752
  C       1.13796        2.44646       -1.19609
  C       1.36783        2.19638        1.28625
  C       4.10417       -1.14002       -0.94602
  C       3.53111       -0.75444        1.46839
  H       3.39160        1.27816       -1.29129
  H       3.76134        1.64568        0.39500
  H       1.24292        1.96086       -2.17180
  H       1.73034        3.36987       -1.19901
  H       0.08380        2.71074       -1.06677
  H       1.68049        1.55997        2.11949
  H       0.30581        2.41720        1.42619
  H       1.93173        3.13573        1.33877
  H       5.11869       -0.74534       -0.82394
  H       3.79102       -0.98223       -1.98282
  H       4.14643       -2.21862       -0.75479
  H       2.83346       -0.29080        2.17200
  H       4.54089       -0.39183        1.68920
  H       3.51782       -1.83652        1.64315
  C       1.23520       -2.14016       -0.11867
  H       1.05982       -2.42154        0.92884
  H       0.26559       -2.17385       -0.67441
  H       1.87968       -2.88555       -0.59391
  Ir     -0.98008       -0.32381       -0.03126
     38
1-Ir-(Cp) triplet
  C      -2.48594        1.39924        0.34964
  C      -2.59297        0.98230       -1.00483
  C      -3.08083       -0.36046       -1.01615
  C      -3.26379       -0.77979        0.32961
  C      -2.87038        0.30335        1.17744
  H      -3.28324       -0.94958       -1.90026
  H      -3.65398       -1.73421        0.65448
  H      -2.91116        0.31010        2.25807
  H      -2.15925        2.37034        0.69660
  H      -2.36521        1.57754       -1.87834
  C       0.88058        0.05582       -0.03620
  N       1.90901       -0.80140       -0.02439
  C       1.47617        1.47008       -0.06273
  C       3.27237       -0.22245       -0.05896
  C       2.96978        1.24792       -0.38903
  C       0.81884        2.35416       -1.12672
  C       1.28041        2.11130        1.32213
  C       4.11425       -0.88640       -1.15249
  C       3.95760       -0.38950        1.30472
  H       3.14188        1.42219       -1.45715
  H       3.62465        1.92993        0.16251
  H       0.84797        1.87200       -2.10941
  H       1.34751        3.31304       -1.19336
  H      -0.22692        2.55116       -0.88092
  H       1.73046        1.50957        2.11801
  H       0.21447        2.20723        1.54526
  H       1.73924        3.10704        1.34233
  H       5.06615       -0.35484       -1.25480
  H       3.59476       -0.84931       -2.11578
  H       4.34060       -1.93221       -0.91822
  H       3.36305        0.06051        2.10426
  H       4.93780        0.09834        1.28690
  H       4.11829       -1.44485        1.54888
  C       1.75184       -2.24348        0.02420
  H       2.42414       -2.67641        0.77144
  H       0.71827       -2.47192        0.29638
  H       1.96675       -2.69149       -0.95173
  Ir     -1.02996       -0.41386        0.02704
     43
1-Ir-(Cp)(H)(CH3) singlet
  C       1.55060       -1.15058        1.60623
  C       2.18007       -1.83495        0.53627
  C       3.14803       -0.94307       -0.03727
  C       3.10862        0.26894        0.70192
  C       2.13240        0.15383        1.73009
  H       0.73815       -0.51815       -1.82226
  H       3.81272       -1.16811       -0.85941
  H       3.71444        1.14382        0.50523
  H       1.90832        0.88989        2.48833
  H       0.77963       -1.55849        2.24810
  H       1.99191       -2.85417        0.22872
  C       1.24484        1.79582       -1.42202
  H       1.23368        2.66777       -0.75224
  H       2.21380        1.79771       -1.93815
  H       0.47936        1.94845       -2.18958
  C      -0.86936        0.17073       -0.11586
  N      -1.77489       -0.77195       -0.37769
  C      -1.62506        1.33656        0.54913
  C      -3.14360       -0.56167        0.15986
  C      -2.94065        0.69108        1.02558
  C      -0.86837        1.96376        1.71983
  C      -1.88992        2.41961       -0.51551
  C      -3.57071       -1.75475        1.02294
  C      -4.14928       -0.34755       -0.97757
  H      -2.84124        0.39392        2.07602
  H      -3.79232        1.37539        0.95919
  H      -0.63324        1.21545        2.48414
  H      -1.48535        2.74443        2.18099
  H       0.07043        2.41083        1.38353
  H      -2.32323        2.00190       -1.42938
  H      -0.96632        2.92916       -0.79122
  H      -2.58820        3.16258       -0.11253
  H      -4.49490       -1.50253        1.55376
  H      -2.80073       -1.98708        1.76601
  H      -3.76621       -2.65474        0.43100
  H      -3.88792        0.52482       -1.58193
  H      -5.14969       -0.19039       -0.56078
  H      -4.19758       -1.21880       -1.63974
  C      -1.46907       -2.01242       -1.07569
  H      -0.94113       -1.79791       -2.00447
  H      -0.82942       -2.64940       -0.45791
  H      -2.39670       -2.54105       -1.30057
  Ir      1.05902       -0.00433       -0.35933
     43
1-Ir-(Cp)(H)(CH3) triplet
  C       1.93856       -0.29039        1.47232
  C       1.65426       -1.55997        0.87294
  C       2.86580       -2.02706        0.28542
  C       3.87960       -1.06773        0.49366
  C       3.33805       -0.00893        1.20828
  H       1.94594       -0.31200       -1.61558
  H       2.97401       -2.95155       -0.26974
  H       4.88334       -1.11730        0.09061
  H       3.84897        0.89904        1.50472
  H       1.39874        0.13606        2.30977
  H       0.79170       -2.17944        1.08995
  C       0.73078        1.87280       -1.79059
  H       0.32312        2.77727       -1.32149
  H       1.68149        2.14048       -2.26484
  H       0.03396        1.58735       -2.59295
  C      -0.92755        0.14469        0.06899
  N      -1.72512       -0.80219       -0.40377
  C      -1.76926        1.04491        0.98703
  C      -3.13595       -0.78945        0.06429
  C      -3.06208        0.22888        1.21180
  C      -1.06830        1.33308        2.31755
  C      -2.04651        2.37813        0.27067
  C      -3.54590       -2.17745        0.56251
  C      -4.06806       -0.33526       -1.06646
  H      -2.99763       -0.30365        2.16737
  H      -3.95323        0.86274        1.24985
  H      -0.81932        0.40481        2.84285
  H      -1.72870        1.92372        2.96320
  H      -0.14525        1.90000        2.16147
  H      -2.44426        2.23320       -0.73816
  H      -1.12933        2.96419        0.18227
  H      -2.77232        2.95969        0.85018
  H      -4.53177       -2.11699        1.03469
  H      -2.83181       -2.54871        1.30530
  H      -3.61074       -2.90473       -0.25345
  H      -3.78009        0.64775       -1.44813
  H      -5.09485       -0.27214       -0.69177
  H      -4.06438       -1.04188       -1.90273
  C      -1.29803       -1.83149       -1.34056
  H      -0.37794       -1.50813       -1.82801
  H      -1.10577       -2.77149       -0.81414
  H      -2.07563       -1.99594       -2.09120
  Ir      0.99669        0.32097       -0.42598
     41
6-Ir-(Cp) singlet
  C      -2.46500        0.90314        0.99609
  C      -2.57061        1.14413       -0.43574
  C      -3.13922       -0.02271       -1.03288
  C      -3.31155       -0.98124        0.00117
  C      -2.96333       -0.40996        1.25422
  H      -3.36119       -0.16217       -2.08096
  H      -3.66196       -1.99546       -0.14358
  H      -3.03408       -0.89046        2.21923
  H      -2.16803        1.62984        1.73910
  H      -2.37523        2.08346       -0.93578
  C       0.75229        0.31605       -0.09759
  C       3.02846       -0.79685        0.09605
  C       3.64113        0.59900       -0.07593
  H       3.77857        0.79400       -1.14620
  H       4.63967        0.59859        0.37620
  C       2.77795        1.68708        0.54627
  H       3.24628        2.66811        0.39665
  H       2.71791        1.53681        1.63174
  C       1.35159        1.71529       -0.03517
  N       1.62639       -0.72988       -0.35761
  C       0.85159       -1.94984       -0.35672
  H       0.62462       -2.32577        0.64841
  H      -0.10397       -1.75368       -0.96849
  H       1.30868       -2.74842       -0.94704
  C       3.80524       -1.78476       -0.78195
  H       4.87439       -1.71372       -0.55513
  H       3.50578       -2.82347       -0.60722
  H       3.65911       -1.55203       -1.84170
  C       3.09521       -1.24547        1.56837
  H       4.12410       -1.19229        1.94117
  H       2.46169       -0.61703        2.20182
  H       2.75607       -2.28051        1.68155
  C       0.50016        2.65318        0.82611
  H      -0.48485        2.81546        0.38091
  H       0.35786        2.24038        1.83033
  H       0.99476        3.62810        0.91671
  C       1.37105        2.25278       -1.48198
  H       1.95109        1.60645       -2.14736
  H       0.35208        2.30037       -1.87728
  H       1.80716        3.25941       -1.50635
  Ir     -1.03513       -0.31787       -0.06033
     41
6-Ir-(Cp) triplet
  C      -2.74814        0.72550        1.15251
  C      -2.76841        1.30179       -0.14558
  C      -3.06595        0.26477       -1.07715
  C      -3.29441       -0.94387       -0.34872
  C      -3.08279       -0.65908        1.02959
  H      -3.15920        0.38580       -2.14790
  H      -3.59571       -1.89391       -0.76732
  H      -3.18097       -1.36039        1.84697
  H      -2.54081        1.24296        2.07924
  H      -2.57023        2.33638       -0.39089
  C       0.81473        0.16140        0.04213
  C       3.26362       -0.57569       -0.00370
  C       3.56323        0.83981       -0.49915
  H       3.34547        0.89942       -1.57264
  H       4.63694        1.02498       -0.38341
  C       2.74098        1.86364        0.25214
  H       3.00947        2.88002       -0.05911
  H       2.96028        1.80466        1.32533
  C       1.23848        1.64332        0.01618
  N       1.78585       -0.77062        0.10075
  C       1.37863       -2.17405        0.21629
  H       2.11520       -2.73778        0.79323
  H       0.41916       -2.22414        0.73827
  H       1.26620       -2.63455       -0.77029
  C       3.84315       -1.56339       -1.02927
  H       4.89579       -1.31581       -1.20226
  H       3.80182       -2.60294       -0.69320
  H       3.31292       -1.48337       -1.98389
  C       3.91059       -0.81015        1.37204
  H       4.99269       -0.65644        1.30127
  H       3.51081       -0.12340        2.12286
  H       3.74648       -1.82999        1.73203
  C       0.48872        2.40277        1.12451
  H      -0.58430        2.42927        0.93577
  H       0.64926        1.93077        2.09978
  H       0.86303        3.43313        1.17380
  C       0.83923        2.23552       -1.35005
  H       1.37206        1.75276       -2.17649
  H      -0.23007        2.09867       -1.52597
  H       1.07053        3.30761       -1.37089
  Ir     -1.10828       -0.38368       -0.08208
     46
6-Ir-(Cp)(H)(CH3) singlet
  C      -1.78465       -0.38544        1.89885
  C      -2.61867        0.62408        1.35989
  C      -3.37595        0.02259        0.30182
  C      -3.03748       -1.35016        0.22905
  C      -2.03605       -1.61605        1.21372
  H      -4.10062        0.52868       -0.32189
  H      -3.45559       -2.07044       -0.46084
  H      -1.61339       -2.58120        1.45600
  H      -1.08549       -0.25914        2.71595
  H      -2.68628        1.65002        1.69253
  C       0.79007        0.18822       -0.09299
  C       3.18955       -0.72876        0.07660
  C       3.65972        0.69121        0.40597
  H       3.89958        1.22959       -0.51688
  H       4.59599        0.61532        0.96956
  C       2.60730        1.45166        1.17652
  H       2.97156        2.45438        1.42956
  H       2.38144        0.95051        2.12701
  C       1.32609        1.57409        0.34213
  N       1.71615       -0.77925       -0.23099
  C       1.29222       -2.10665       -0.70285
  H       0.38271       -2.41018       -0.18888
  H       1.08906       -2.08078       -1.77564
  H       2.07239       -2.84011       -0.51179
  C       3.98979       -1.20872       -1.14521
  H       5.05330       -1.01606       -0.96829
  H       3.87966       -2.27718       -1.34694
  H       3.68646       -0.65420       -2.03940
  C       3.46907       -1.62348        1.29899
  H       4.54718       -1.65366        1.48803
  H       2.97391       -1.22677        2.19043
  H       3.13213       -2.65357        1.16041
  C       0.32328        2.37804        1.17926
  H      -0.60021        2.57510        0.63505
  H       0.06919        1.85704        2.10779
  H       0.78076        3.33901        1.44479
  C       1.61855        2.37458       -0.95011
  H       2.14798        1.78251       -1.70280
  H       0.69302        2.72657       -1.40453
  H       2.23453        3.24868       -0.70472
  H      -0.75258       -0.94352       -1.62016
  C      -1.36725        1.32142       -1.85390
  H      -1.47165        2.33620       -1.44422
  H      -0.55715        1.33620       -2.58993
  H      -2.28933        1.10387       -2.40837
  Ir     -1.14630       -0.12015       -0.34054
     46
6-Ir-(Cp)(H)(CH3) triplet
  C      -1.40139       -1.62109        1.40854
  C      -2.15718       -0.50588        1.85683
  C      -3.16019       -0.24142        0.88474
  C      -3.04294       -1.21473       -0.15442
  C      -1.93970       -2.06478        0.17459
  H      -3.90384        0.54249        0.93627
  H      -3.69171       -1.31624       -1.01348
  H      -1.59485       -2.90876       -0.40637
  H      -0.53060       -2.03257        1.90049
  H      -1.98119        0.05932        2.76184
  C       0.85620        0.19197        0.02644
  C       3.13891       -0.79477       -0.01062
  C       3.70579        0.60198        0.27380
  H       3.93422        1.08631       -0.68325
  H       4.65803        0.48946        0.80610
  C       2.75156        1.46331        1.07503
  H       3.17698        2.46498        1.22131
  H       2.61169        1.03427        2.07545
  C       1.37864        1.59235        0.38866
  N       1.78913       -0.65200       -0.62998
  C       1.27447       -1.90682       -1.15537
  H       0.94601       -2.60679       -0.36954
  H       0.42294       -1.71290       -1.80588
  H       2.03727       -2.40177       -1.75634
  C       4.11832       -1.47107       -0.98414
  H       5.14111       -1.32130       -0.62205
  H       3.96572       -2.55078       -1.07144
  H       4.03810       -1.02073       -1.97929
  C       3.05506       -1.62185        1.28699
  H       4.02873       -1.65761        1.78837
  H       2.32113       -1.19253        1.97622
  H       2.75428       -2.65370        1.07596
  C       0.46221        2.31025        1.39386
  H      -0.51483        2.56142        0.97181
  H       0.29994        1.69132        2.28344
  H       0.92985        3.25015        1.71320
  C       1.50967        2.45779       -0.88333
  H       2.09742        1.94393       -1.64957
  H       0.52476        2.66593       -1.31008
  H       1.99243        3.41725       -0.65589
  H      -0.61254       -0.03661       -1.72158
  C      -1.98343        1.71397       -1.31214
  H      -1.92797        2.59428       -0.65716
  H      -1.48971        1.95359       -2.25621
  H      -3.04393        1.53205       -1.52292
  Ir     -1.17545        0.09551       -0.27580
     34
7-Ir-(Cp) singlet
  C      -2.31963        1.25748       -0.36569
  C      -2.90853        0.18324       -1.11966
  C      -3.17980       -0.85003       -0.19462
  C      -2.93637       -0.39378        1.14127
  C      -2.39093        0.90670        1.05674
  H      -3.54981       -1.83486       -0.45144
  H      -3.10104       -0.96265        2.04536
  H      -2.14002        1.55595        1.88434
  H      -2.05874        2.23188       -0.75867
  H      -3.06147        0.15386       -2.18831
  C       0.91617        0.31985       -0.12245
  N       1.87095       -0.66238       -0.32820
  C       3.21161       -0.19795        0.04285
  C       3.01569        1.30323       -0.24619
  C       0.98369        2.78074       -0.07505
  C       4.28686       -0.83127       -0.83444
  C       3.49750       -0.43744        1.53286
  H       3.24314        1.53129       -1.30074
  H       3.64040        1.93866        0.39122
  H       0.02333        2.76018        0.44491
  H       0.81138        3.06671       -1.12369
  H       1.61964        3.53683        0.39660
  H       5.26206       -0.37365       -0.63519
  H       4.04475       -0.70066       -1.89338
  H       4.37876       -1.90374       -0.62929
  H       2.72209        0.02860        2.14937
  H       4.46962       -0.01633        1.81209
  H       3.52078       -1.50937        1.75742
  C       1.39793       -2.00780       -0.12695
  H       1.30940       -2.29101        0.93043
  H       0.39281       -2.07837       -0.60986
  H       2.02506       -2.73623       -0.65012
  N       1.60504        1.48933        0.04464
  Ir     -0.90038       -0.26472       -0.04829
     34
7-Ir-(Cp) triplet
  C      -2.25073        0.93930        1.28789
  C      -2.73531        1.26758       -0.00761
  C      -3.21183        0.06371       -0.61311
  C      -3.03831       -1.00217        0.31264
  C      -2.42467       -0.46396        1.48877
  H      -3.65547       -0.01569       -1.59631
  H      -3.34127       -2.02974        0.16675
  H      -2.18767       -1.01098        2.39058
  H      -1.81961        1.62957        2.00076
  H      -2.75593        2.25210       -0.45483
  C       0.96702        0.19873       -0.17988
  N       1.99797       -0.69154       -0.21757
  C       3.29017       -0.08274        0.14784
  C       2.97202        1.38722       -0.15807
  C       0.83880        2.67804       -0.22673
  C       4.44215       -0.61115       -0.70351
  C       3.56994       -0.28439        1.64411
  H       3.27051        1.66026       -1.18339
  H       3.46103        2.07671        0.53873
  H      -0.22820        2.51754       -0.07572
  H       0.99918        3.05821       -1.24592
  H       1.20301        3.42412        0.48822
  H       5.34021       -0.00822       -0.53015
  H       4.18930       -0.56294       -1.76717
  H       4.68859       -1.64700       -0.44877
  H       2.74976        0.12400        2.24336
  H       4.49932        0.22076        1.92926
  H       3.67839       -1.34709        1.88376
  C       1.79551       -2.11985       -0.12193
  H       1.75213       -2.46361        0.91950
  H       0.84499       -2.36689       -0.60240
  H       2.60161       -2.64626       -0.64169
  N       1.52865        1.42945       -0.02118
  Ir     -0.97747       -0.25782       -0.25410
     39
7-Ir-(Cp)(H)(CH3) singlet
  C       2.21846       -1.48927        1.04736
  C       3.05365       -0.99396       -0.01069
  C       3.16046        0.41283        0.14052
  C       2.41174        0.81357        1.28992
  C       1.81644       -0.36895        1.82598
  H       0.45306       -1.06229       -1.45123
  H       3.71939        1.07241       -0.51020
  H       2.34670        1.81124        1.70067
  H       1.18413       -0.41144        2.70374
  H       1.98135       -2.52520        1.24453
  H       3.53812       -1.58923       -0.77184
  C       0.79000        1.28594       -1.87326
  H       1.28906        2.23121       -1.61420
  H       1.27123        0.90848       -2.78277
  H      -0.24729        1.53241       -2.13417
  C      -0.95131        0.16423        0.06947
  N      -1.93036       -0.77936        0.08537
  C      -3.28226       -0.19135        0.14966
  C      -2.93889        1.17961        0.74470
  C      -0.87670        2.57040        0.72845
  C      -4.22790       -0.97853        1.05420
  C      -3.85815       -0.05035       -1.26601
  H      -3.03997        1.18316        1.84208
  H      -3.56472        1.98153        0.33825
  H      -1.41525        3.42600        0.30710
  H       0.13742        2.55168        0.33428
  H      -0.83495        2.68422        1.82133
  H      -5.13707       -0.39431        1.23370
  H      -3.75432       -1.18940        2.01815
  H      -4.53385       -1.92545        0.59850
  H      -3.19045        0.55291       -1.88983
  H      -4.84136        0.43200       -1.23302
  H      -3.97858       -1.03107       -1.73753
  C      -1.74505       -2.14370       -0.36084
  H      -1.77192       -2.22860       -1.45381
  H      -0.77546       -2.50168       -0.01687
  H      -2.53114       -2.76996        0.06937
  N      -1.55061        1.34862        0.36393
  Ir      0.96935       -0.10372       -0.29868
     39
7-Ir-(Cp)(H)(CH3) triplet
  C       0.31007       -1.90805        1.68442
  C      -0.06964       -2.64910        0.53678
  C       0.90751       -2.48579       -0.43191
  C       1.93524       -1.60549        0.09180
  C       1.53339       -1.25723        1.42888
  H       1.06505        1.42995       -1.62924
  H       0.91527       -2.91713       -1.42570
  H       2.96767       -1.62903       -0.24607
  H       2.15463       -0.76848        2.16901
  H      -0.25307       -1.84811        2.61025
  H      -0.98567       -3.21935        0.42828
  C       3.09829        1.27686        0.01421
  H       3.58260        0.85761        0.90516
  H       3.74467        1.08997       -0.85675
  H       3.01591        2.36415        0.12728
  C      -0.78402        0.48557        0.03010
  N      -1.77315       -0.03395       -0.70741
  C      -3.11095        0.15197       -0.10754
  C      -2.71307        0.61213        1.30791
  C      -0.58026        1.48791        2.28439
  C      -3.89678       -1.15682       -0.08812
  C      -3.87008        1.25621       -0.85305
  H      -2.77049       -0.21217        2.03559
  H      -3.33561        1.43718        1.66969
  H       0.40952        1.81167        1.95956
  H      -0.46157        0.68942        3.02878
  H      -1.10359        2.33271        2.74391
  H      -4.82407       -1.03063        0.48087
  H      -3.30377       -1.94986        0.37829
  H      -4.16695       -1.47302       -1.10103
  H      -3.29703        2.18863       -0.83633
  H      -4.84237        1.43230       -0.38017
  H      -4.05167        0.98070       -1.89668
  C      -1.59631       -0.66605       -1.99530
  H      -0.61764       -0.39007       -2.39199
  H      -1.64471       -1.75658       -1.90837
  H      -2.36844       -0.32318       -2.69178
  N      -1.32920        1.02495        1.14019
  Ir      1.23256        0.42485       -0.38464
     18
OC-Ir-(Cp) OA TS singlet
  C      -1.33083       -1.48467        0.18743
  C      -1.61924       -0.58825        1.28258
  C      -1.97110        0.64768        0.71828
  C      -1.99087        0.51356       -0.71802
  C      -1.66134       -0.82066       -1.04667
  H      -2.19083        1.55606        1.26365
  H      -2.26000        1.29352       -1.41735
  H      -1.62933       -1.25440       -2.03553
  H      -1.07037       -2.53004        0.28613
  H      -1.52252       -0.81478        2.33463
  H       1.00736        1.29065       -0.87414
  C       1.22441        2.12404        0.14791
  H       1.35721        1.99060        1.22130
  H       2.20074        2.39196       -0.26805
  H       0.52060        2.93532       -0.04360
  Ir      0.18854        0.08484       -0.06731
  C       1.79132       -0.80145        0.05392
  O       2.80189       -1.36658        0.12038
     18
OC-Ir-(Cp) OA TS triplet
  C      -1.48524       -1.46593       -0.02423
  C      -1.57925       -0.76713        1.21147
  C      -1.95184        0.57936        0.92435
  C      -2.13573        0.70102       -0.47730
  C      -1.81521       -0.55048       -1.07295
  H      -2.08641        1.36605        1.65430
  H      -2.41712        1.60082       -1.00652
  H      -1.86423       -0.78555       -2.12716
  H      -1.24431       -2.51235       -0.14979
  H      -1.38104       -1.17574        2.19267
  H       0.51737        1.53134       -0.79610
  C       1.64187        1.76255        0.21797
  H       1.81507        1.57940        1.28210
  H       2.55999        1.56189       -0.33744
  H       1.38120        2.81923        0.10811
  Ir      0.18047        0.12373       -0.09016
  C       1.71356       -1.10851        0.30061
  O       2.81182       -1.30216       -0.04466
     29
(Me)3P-Ir-(Cp) OA TS singlet
  C       1.26215       -1.72083       -0.17163
  C       1.85435       -0.99822       -1.27546
  C       2.58896        0.05767       -0.71331
  C       2.56476       -0.06292        0.72562
  C       1.80103       -1.20110        1.06448
  H       3.10868        0.83214       -1.26272
  H       3.08680        0.58429        1.41738
  H       1.63818       -1.60265        2.05424
  H       0.68707       -2.63426       -0.26328
  H       1.70917       -1.20110       -2.32673
  H      -0.08103        1.74210        0.78199
  C       0.00786        2.58304       -0.13626
  H      -0.09199        2.42336       -1.20866
  H      -0.85094        3.17589        0.19510
  H       0.92543        3.13302        0.07642
  Ir      0.36425        0.24409        0.06579
  P      -1.79689       -0.26213       -0.01494
  C      -2.38921       -1.12852       -1.53283
  H      -1.79692       -2.03745       -1.67659
  H      -3.44995       -1.39736       -1.46903
  H      -2.22708       -0.48185       -2.39970
  C      -3.01385        1.11231        0.11240
  H      -4.04121        0.73419        0.08651
  H      -2.85636        1.65395        1.04967
  H      -2.87012        1.80915       -0.71854
  C      -2.41348       -1.41514        1.28557
  H      -3.47127       -1.66761        1.14811
  H      -1.81799       -2.33291        1.25639
  H      -2.26993       -0.95343        2.26630
     29
(Me)3P-Ir-(Cp) OA TS triplet
  C       1.16244       -2.22903       -0.01446
  C       1.71338       -1.52965       -1.10759
  C       2.47551       -0.43232       -0.60754
  C       2.34756       -0.43326        0.81248
  C       1.48242       -1.50875        1.16694
  H       3.11077        0.22020       -1.19232
  H       2.85750        0.22417        1.50424
  H       1.20240       -1.77841        2.17680
  H       0.50201       -3.08390       -0.07636
  H       1.62293       -1.80335       -2.15098
  H       0.03396        1.73458        0.80640
  C       1.15027        2.52196        0.02992
  H       1.07269        2.70457       -1.04895
  H       0.72555        3.38982        0.54401
  H       2.19652        2.42718        0.32537
  Ir      0.34847        0.39276       -0.03607
  P      -1.88103       -0.17754        0.00112
  C      -2.82654        0.32948        1.49438
  H      -2.75828        1.41484        1.60992
  H      -3.87999        0.03490        1.42908
  H      -2.37386       -0.13221        2.37646
  C      -2.34158       -1.95725       -0.12495
  H      -3.42870       -2.09474       -0.11870
  H      -1.92683       -2.37192       -1.04801
  H      -1.90394       -2.50024        0.71756
  C      -2.89596        0.55566       -1.34970
  H      -3.95136        0.27546       -1.25823
  H      -2.80910        1.64565       -1.31714
  H      -2.51425        0.21274       -2.31567
     43
1-Ir-(Cp) OA TS singlet
  C      -2.41005        1.52376        0.30255
  C      -2.15473        1.20697       -1.08548
  C      -2.81754       -0.02836       -1.39379
  C      -3.33148       -0.53107       -0.17380
  C      -3.11310        0.44067        0.85865
  H      -0.52613       -1.93168        0.17055
  H      -2.88311       -0.49661       -2.36510
  H      -3.85249       -1.47162       -0.04951
  H      -3.42095        0.34365        1.89144
  H      -2.11700        2.42992        0.81508
  H      -1.70995        1.87296       -1.81233
  C      -0.42595       -2.08853        1.42516
  H      -1.19555       -1.82027        2.14614
  H      -0.48265       -3.17617        1.28214
  H       0.56268       -1.84401        1.81170
  C       0.85925        0.14860       -0.14290
  N       1.90764       -0.65898       -0.44189
  C       1.46214        1.52697        0.21810
  C       3.25185       -0.13401       -0.12441
  C       2.97459        1.37215       -0.04463
  C       0.89924        2.65550       -0.65356
  C       1.17927        1.84805        1.69518
  C       4.27659       -0.43418       -1.22367
  C       3.73865       -0.72384        1.20750
  H       3.23174        1.83253       -1.00553
  H       3.58641        1.85774        0.72276
  H       0.97373        2.40624       -1.71769
  H       1.46549        3.57802       -0.47540
  H      -0.14807        2.85496       -0.42026
  H       1.56287        1.06974        2.36279
  H       0.10314        1.92487        1.86942
  H       1.65438        2.79822        1.96898
  H       5.17277        0.17028       -1.04840
  H       3.87577       -0.17425       -2.20913
  H       4.59013       -1.48337       -1.23512
  H       3.04050       -0.49480        2.01775
  H       4.71989       -0.31377        1.47082
  H       3.83635       -1.81327        1.13771
  C       1.77642       -2.01674       -0.92847
  H       2.60872       -2.25462       -1.59476
  H       1.76320       -2.75501       -0.11711
  H       0.83923       -2.09193       -1.48426
  Ir     -1.00773       -0.32468       -0.00855
     43
1-Ir-(Cp) OA TS triplet
  C       2.67025       -1.30370        0.49547
  C       2.36911       -1.45270       -0.88875
  C       2.71324       -0.24260       -1.55287
  C       3.23501        0.66507       -0.57722
  C       3.19842        0.00886        0.68475
  H       0.54888        1.50032        0.95151
  H       2.62030       -0.05170       -2.61307
  H       3.61599        1.65810       -0.76924
  H       3.52696        0.42782        1.62595
  H       2.54411       -2.05319        1.26473
  H       1.95741       -2.33608       -1.35749
  C      -0.37239        2.58057        2.13786
  H      -0.13659        2.04384        3.04966
  H       0.13110        3.52382        1.95704
  H      -1.36323        2.44505        1.71581
  C      -0.85211       -0.20043       -0.06071
  N      -1.84375        0.52299       -0.58076
  C      -1.48402       -1.42682        0.60801
  C      -3.21766       -0.01016       -0.43362
  C      -2.94056       -1.42840        0.09364
  C      -0.76930       -2.72668        0.23016
  C      -1.41058       -1.23453        2.13362
  C      -3.93112       -0.04004       -1.78818
  C      -4.01438        0.84018        0.56524
  H      -3.03999       -2.14787       -0.72711
  H      -3.65644       -1.71928        0.86873
  H      -0.71601       -2.84703       -0.85739
  H      -1.31137       -3.58410        0.64672
  H       0.24991       -2.73639        0.62357
  H      -1.89908       -0.30776        2.45061
  H      -0.36676       -1.18211        2.45567
  H      -1.90058       -2.07517        2.63938
  H      -4.89649       -0.54641       -1.68412
  H      -3.33345       -0.58537       -2.52602
  H      -4.12307        0.96745       -2.17292
  H      -3.51622        0.87613        1.53803
  H      -5.01216        0.41078        0.70454
  H      -4.14323        1.86791        0.20891
  C      -1.62230        1.77859       -1.27630
  H      -2.48084        2.44162       -1.13968
  H      -0.72887        2.25508       -0.86632
  H      -1.47054        1.60712       -2.34721
  Ir      1.04386        0.28108       -0.04937
     46
6-Ir-(Cp) OA TS singlet
  C      -1.07593       -1.54969        1.93550
  C      -2.26725       -0.82679        1.66623
  C      -2.77105       -1.25969        0.39128
  C      -1.80037       -2.17069       -0.14722
  C      -0.79241       -2.36412        0.82877
  H      -3.77517       -1.10526        0.01631
  H      -1.88918       -2.69917       -1.08692
  H       0.08881       -2.97812        0.70491
  H      -0.44737       -1.42422        2.80726
  H      -2.78646       -0.17295        2.35472
  C       0.78877        0.29990        0.01634
  C       3.00112       -0.75399       -0.26331
  C       3.60690        0.41913        0.52859
  H       3.95131        1.17546       -0.18747
  H       4.49715        0.05975        1.05957
  C       2.62969        1.05033        1.50984
  H       3.09793        1.91631        1.99828
  H       2.38414        0.33445        2.30466
  C       1.31919        1.48498        0.81984
  N       1.71929       -0.29306       -0.86123
  C       1.19132       -1.13842       -1.91454
  H       0.91027       -2.14770       -1.57013
  H       0.29590       -0.67425       -2.33093
  H       1.91926       -1.24089       -2.72327
  C       4.00609       -1.12962       -1.36004
  H       4.99725       -1.25906       -0.91178
  H       3.75163       -2.06835       -1.86217
  H       4.07176       -0.33506       -2.11148
  C       2.77934       -1.96721        0.65745
  H       3.71836       -2.27031        1.13435
  H       2.04839       -1.73220        1.43617
  H       2.40531       -2.82562        0.08786
  C       0.34155        1.92931        1.91654
  H      -0.60374        2.30360        1.50067
  H       0.10458        1.10463        2.59679
  H       0.78168        2.74413        2.50508
  C       1.58698        2.68715       -0.11278
  H       2.20329        2.39132       -0.96678
  H       0.64464        3.08422       -0.50658
  H       2.09444        3.50117        0.42241
  H      -2.15772        0.42926       -1.69169
  C      -1.71292        1.92799       -1.66340
  H      -1.78059        2.69404       -0.88011
  H      -0.76765        2.02773       -2.20530
  H      -2.54067        2.09727       -2.35767
  Ir     -1.35375        0.25052       -0.29042
     46
6-Ir-(Cp) OA TS triplet
  C      -1.35352       -0.84940        1.73785
  C      -2.53898       -0.05021        1.62448
  C      -3.31132       -0.55309        0.54828
  C      -2.64071       -1.68474        0.01185
  C      -1.43195       -1.88311        0.74265
  H      -4.24573       -0.14171        0.19158
  H      -2.97745       -2.28606       -0.82183
  H      -0.72679       -2.69030        0.60666
  H      -0.60088       -0.76282        2.50962
  H      -2.78520        0.80862        2.23493
  C       0.86662        0.49525       -0.37164
  C       2.78968       -1.03164        0.08664
  C       3.42055        0.09061        0.93038
  H       4.12434        0.64363        0.29652
  H       4.01331       -0.36672        1.73275
  C       2.40319        1.05880        1.51621
  H       2.92389        1.86927        2.04578
  H       1.78255        0.54477        2.26333
  C       1.47395        1.64503        0.43242
  N       1.82599       -0.41699       -0.86357
  C       1.38894       -1.26581       -1.95338
  H       0.71082       -2.07856       -1.64007
  H       0.85475       -0.65265       -2.68231
  H       2.24592       -1.70743       -2.46718
  C       3.93486       -1.72089       -0.66963
  H       4.74474       -1.94954        0.03193
  H       3.62971       -2.66542       -1.13111
  H       4.33200       -1.05977       -1.44770
  C       2.10554       -2.06833        0.99596
  H       2.83331       -2.53762        1.66813
  H       1.32560       -1.60398        1.60417
  H       1.64429       -2.86221        0.39756
  C       0.43306        2.52241        1.14018
  H      -0.25679        2.99236        0.43055
  H      -0.15808        1.95115        1.86570
  H       0.93805        3.32941        1.68637
  C       2.27129        2.54754       -0.53322
  H       2.96792        1.96061       -1.13734
  H       1.58523        3.05541       -1.22056
  H       2.83646        3.31419        0.01446
  H      -1.09762        0.03171       -1.85627
  C      -1.52606        1.46083       -1.91206
  H      -1.55935        2.33716       -1.25076
  H      -0.74978        1.65508       -2.65875
  H      -2.49705        1.35161       -2.40083
  Ir     -1.14716        0.10596       -0.24393
     39
7-Ir-(Cp) OA TS singlet
  C       2.21846       -1.48927        1.04736
  C       3.05365       -0.99396       -0.01069
  C       3.16046        0.41283        0.14052
  C       2.41174        0.81357        1.28992
  C       1.81644       -0.36895        1.82598
  H       0.45306       -1.06229       -1.45123
  H       3.71939        1.07241       -0.51020
  H       2.34670        1.81124        1.70067
  H       1.18413       -0.41144        2.70374
  H       1.98135       -2.52520        1.24453
  H       3.53812       -1.58923       -0.77184
  C       0.79000        1.28594       -1.87326
  H       1.28906        2.23121       -1.61420
  H       1.27123        0.90848       -2.78277
  H      -0.24729        1.53241       -2.13417
  C      -0.95131        0.16423        0.06947
  N      -1.93036       -0.77936        0.08537
  C      -3.28226       -0.19135        0.14966
  C      -2.93889        1.17961        0.74470
  C      -0.87670        2.57040        0.72845
  C      -4.22790       -0.97853        1.05420
  C      -3.85815       -0.05035       -1.26601
  H      -3.03997        1.18316        1.84208
  H      -3.56472        1.98153        0.33825
  H      -1.41525        3.42600        0.30710
  H       0.13742        2.55168        0.33428
  H      -0.83495        2.68422        1.82133
  H      -5.13707       -0.39431        1.23370
  H      -3.75432       -1.18940        2.01815
  H      -4.53385       -1.92545        0.59850
  H      -3.19045        0.55291       -1.88983
  H      -4.84136        0.43200       -1.23302
  H      -3.97858       -1.03107       -1.73753
  C      -1.74505       -2.14370       -0.36084
  H      -1.77192       -2.22860       -1.45381
  H      -0.77546       -2.50168       -0.01687
  H      -2.53114       -2.76996        0.06937
  N      -1.55061        1.34862        0.36393
  Ir      0.96935       -0.10372       -0.29868
     39
7-Ir-(Cp) OA TS triplet
  C       0.31007       -1.90805        1.68442
  C      -0.06964       -2.64910        0.53678
  C       0.90751       -2.48579       -0.43191
  C       1.93524       -1.60549        0.09180
  C       1.53339       -1.25723        1.42888
  H       1.06505        1.42995       -1.62924
  H       0.91527       -2.91713       -1.42570
  H       2.96767       -1.62903       -0.24607
  H       2.15463       -0.76848        2.16901
  H      -0.25307       -1.84811        2.61025
  H      -0.98567       -3.21935        0.42828
  C       3.09829        1.27686        0.01421
  H       3.58260        0.85761        0.90516
  H       3.74467        1.08997       -0.85675
  H       3.01591        2.36415        0.12728
  C      -0.78402        0.48557        0.03010
  N      -1.77315       -0.03395       -0.70741
  C      -3.11095        0.15197       -0.10754
  C      -2.71307        0.61213        1.30791
  C      -0.58026        1.48791        2.28439
  C      -3.89678       -1.15682       -0.08812
  C      -3.87008        1.25621       -0.85305
  H      -2.77049       -0.21217        2.03559
  H      -3.33561        1.43718        1.66969
  H       0.40952        1.81167        1.95956
  H      -0.46157        0.68942        3.02878
  H      -1.10359        2.33271        2.74391
  H      -4.82407       -1.03063        0.48087
  H      -3.30377       -1.94986        0.37829
  H      -4.16695       -1.47302       -1.10103
  H      -3.29703        2.18863       -0.83633
  H      -4.84237        1.43230       -0.38017
  H      -4.05167        0.98070       -1.89668
  C      -1.59631       -0.66605       -1.99530
  H      -0.61764       -0.39007       -2.39199
  H      -1.64471       -1.75658       -1.90837
  H      -2.36844       -0.32318       -2.69178
  N      -1.32920        1.02495        1.14019
  Ir      1.23256        0.42485       -0.38464
