     82
5-I                                    (-2329.399976)
  Ir     -0.47930       -0.63774       -0.06847
  P      -2.04997        1.06692       -0.43986
  N       1.74323       -2.84754        0.38872
  N      -0.25076       -3.50227        0.85438
  N      -2.42542       -1.80461       -0.39568
  C       0.45547       -2.41620        0.44555
  C       0.58041       -4.59847        1.05293
  H       0.19821       -5.54979        1.38674
  C       1.83708       -4.18607        0.75988
  H       2.78343       -4.70147        0.77636
  C       2.88118       -2.03577        0.05439
  C       3.33628       -2.01353       -1.26886
  C       4.42548       -1.18702       -1.56305
  H       4.78536       -1.13994       -2.58769
  C       5.06225       -0.42923       -0.57575
  C       4.59792       -0.51455        0.74180
  H       5.08607        0.06671        1.51877
  C       3.50895       -1.31827        1.08492
  C       2.72033       -2.88819       -2.33004
  H       3.15973       -3.89300       -2.29906
  H       2.90357       -2.47894       -3.32609
  H       1.64295       -3.00721       -2.19862
  C       6.24343        0.44275       -0.91619
  H       6.16390        0.84151       -1.93188
  H       7.17921       -0.12803       -0.86262
  H       6.32871        1.28245       -0.22186
  C       3.04317       -1.43312        2.51304
  H       1.97959       -1.20411        2.61076
  H       3.59748       -0.74240        3.15212
  H       3.19840       -2.44907        2.89431
  C      -1.66657       -3.48989        1.20784
  H      -1.79507       -2.81894        2.06537
  H      -1.93115       -4.49925        1.51853
  C      -2.61224       -3.03324        0.12451
  C      -3.72635       -3.79964       -0.20607
  H      -3.84267       -4.78939        0.22068
  C      -4.68766       -3.26243       -1.06022
  H      -5.56590       -3.83897       -1.33157
  C      -4.52410       -1.96418       -1.53173
  H      -5.27255       -1.49610       -2.16086
  C      -3.37661       -1.25109       -1.18254
  C      -3.17630        0.17757       -1.61751
  H      -4.13508        0.68725       -1.74240
  C      -3.04151        1.50093        1.02257
  C      -4.34005        1.01777        1.22017
  H      -4.81631        0.38619        0.47890
  C      -5.03540        1.34509        2.38706
  H      -6.04288        0.96806        2.53414
  C      -4.44112        2.15586        3.35368
  H      -4.98490        2.41098        4.25812
  C      -3.14376        2.64004        3.15786
  H      -2.67776        3.27123        3.90823
  C      -2.44334        2.31205        2.00015
  H      -1.43251        2.68180        1.85500
  C      -1.70090        2.65642       -1.25523
  C      -2.69651        3.64668       -1.28450
  H      -3.64668        3.47889       -0.78705
  C      -2.46097        4.85075       -1.94411
  H      -3.23278        5.61410       -1.96384
  C      -1.23304        5.07683       -2.57293
  H      -1.04994        6.01874       -3.08117
  C      -0.24101        4.09647       -2.54145
  H       0.71743        4.27229       -3.02021
  C      -0.47076        2.88638       -1.88447
  H       0.31271        2.14070       -1.84694
  H      -2.66106        0.21803       -2.58540
  H      -0.84851       -0.52257        1.51491
  C       0.13241       -0.65456       -1.91809
  O       0.51724       -0.60114       -3.00296
  C       2.74141        2.08049        0.20856
  C       2.38963        2.01436        1.55777
  C       3.75932        2.89987       -0.24476
  C       3.05182        2.75005        2.52476
  C       4.43732        3.65641        0.72529
  H       4.02653        2.94158       -1.29493
  C       4.09419        3.58026        2.07986
  H       2.77654        2.68648        3.57217
  H       5.24573        4.31109        0.41502
  H       4.64089        4.17629        2.80387
  B       1.06056        0.61809        0.42644
  O       1.93723        1.22501       -0.50343
  O       1.34720        1.12962        1.70809
     82
5-II                                   (-2329.395538)
  Ir     -0.44442       -0.09074        0.47880
  P       1.15643        1.59748        0.74998
  N      -2.83120       -2.02151       -0.10611
  N      -1.28851       -2.93345        1.08497
  N       0.63004       -0.88491        2.27604
  C      -1.60465       -1.78947        0.43080
  C      -2.29982       -3.88024        0.95475
  H      -2.22183       -4.86154        1.39479
  C      -3.27333       -3.30501        0.20697
  H      -4.22828       -3.67304       -0.13098
  C      -3.59379       -1.04885       -0.83924
  C      -4.57835       -0.32150       -0.15859
  C      -5.26592        0.66632       -0.87198
  H      -6.02612        1.24965       -0.35927
  C      -4.99868        0.91933       -2.22070
  C      -4.02438        0.14839       -2.86778
  H      -3.81629        0.32476       -3.92010
  C      -3.30829       -0.84630       -2.19777
  C      -4.90685       -0.59985        1.28572
  H      -5.54167       -1.48925        1.37808
  H      -5.44788        0.24040        1.72684
  H      -4.01069       -0.78426        1.88367
  C      -5.76241        1.97691       -2.97641
  H      -6.28526        2.65437       -2.29583
  H      -6.51259        1.52222       -3.63503
  H      -5.09641        2.57167       -3.60977
  C      -2.25556       -1.65486       -2.90847
  H      -1.25113       -1.29900       -2.65767
  H      -2.37758       -1.57527       -3.99151
  H      -2.30511       -2.71289       -2.63327
  C       0.00912       -3.21327        1.69335
  H       0.74303       -3.33250        0.89040
  H      -0.08385       -4.16367        2.21616
  C       0.55931       -2.18132        2.65171
  C       1.13545       -2.62253        3.84112
  H       1.05236       -3.66703        4.11860
  C       1.83459       -1.72149        4.63926
  H       2.29645       -2.04778        5.56519
  C       1.94848       -0.40209        4.21889
  H       2.50561        0.32598        4.79702
  C       1.32936       -0.00286        3.03432
  C       1.43531        1.43111        2.57582
  H       2.38662        1.86288        2.89502
  C       2.78364        1.37732       -0.03895
  C       3.69299        0.44092        0.47431
  H       3.47494       -0.09311        1.39298
  C       4.87993        0.17515       -0.20787
  H       5.57654       -0.55545        0.19105
  C       5.16596        0.83789       -1.40264
  H       6.08397        0.61867       -1.93871
  C       4.26581        1.77613       -1.91160
  H       4.48513        2.29438       -2.83997
  C       3.07767        2.04758       -1.23460
  H       2.37792        2.77177       -1.63890
  C       0.70186        3.33189        0.46937
  C       1.47111        4.36743        1.02294
  H       2.34572        4.13590        1.62347
  C       1.11390        5.69468        0.79662
  H       1.70593        6.49471        1.23028
  C      -0.00247        5.99470        0.00977
  H      -0.27692        7.03040       -0.16617
  C      -0.76168        4.96743       -0.55187
  H      -1.62572        5.19996       -1.16664
  C      -0.41330        3.63504       -0.32314
  H      -0.99908        2.83242       -0.75931
  H       0.63454        2.02209        3.03857
  H      -1.07720        0.42159       -0.87594
  C      -1.79981        0.98155        1.43646
  O      -2.57800        1.70319        1.88341
  C       2.25736       -1.22256       -2.63081
  C       2.67340       -2.12119       -1.64891
  C       2.92391       -1.09592       -3.83652
  C       3.77412       -2.94114       -1.82027
  C       4.04596       -1.91866       -4.02398
  H       2.59971       -0.38732       -4.59092
  C       4.46192       -2.82126       -3.03865
  H       4.09337       -3.63157       -1.04680
  H       4.60270       -1.84923       -4.95322
  H       5.33529       -3.44083       -3.21645
  B       0.92219       -0.97040       -0.85406
  O       1.84318       -2.00063       -0.55549
  O       1.16269       -0.52896       -2.16988
     90
6-I                                 (-2334.160532)
  Ir      0.22373       -0.68738        0.04056
  P       2.21622        0.47078        0.53775
  N      -2.51772       -2.27340       -0.31527
  N      -0.77258       -3.35326       -0.94785
  N       1.73506       -2.39645        0.39204
  C      -1.17185       -2.13667       -0.48409
  C      -1.83978       -4.23420       -1.06159
  H      -1.71142       -5.24289       -1.42012
  C      -2.93995       -3.55373       -0.66465
  H      -3.97651       -3.84114       -0.59763
  C      -3.44364       -1.27642        0.14857
  C      -3.70497       -1.18043        1.52104
  C      -4.62547       -0.21271        1.94099
  H      -4.82588       -0.10644        3.00381
  C      -5.30774        0.59502        1.02791
  C      -5.07614        0.40457       -0.34097
  H      -5.63252        0.99673       -1.06257
  C      -4.14557       -0.52525       -0.80831
  C      -3.10303       -2.14489        2.51099
  H      -3.71641       -3.05301        2.56623
  H      -3.06966       -1.70802        3.51134
  H      -2.09409       -2.45734        2.23589
  C      -6.25729        1.66690        1.49563
  H      -6.60045        1.48282        2.51737
  H      -7.13290        1.73789        0.84274
  H      -5.76405        2.64719        1.48337
  C      -3.92439       -0.73565       -2.28246
  H      -2.91411       -0.43144       -2.56638
  H      -4.63486       -0.14297       -2.86336
  H      -4.05367       -1.78738       -2.55935
  C       0.59181       -3.69205       -1.32988
  H       0.90256       -3.00764       -2.12699
  H       0.58044       -4.70587       -1.72713
  C       1.60313       -3.59119       -0.21501
  C       2.46076       -4.65048        0.06781
  H       2.32127       -5.60272       -0.43146
  C       3.50484       -4.45193        0.96960
  H       4.18629       -5.26143        1.20942
  C       3.68632       -3.18980        1.52505
  H       4.51942       -2.98059        2.18640
  C       2.78603       -2.17011        1.21065
  C       2.99000       -0.76206        1.69801
  H       4.05082       -0.55473        1.86039
  C       3.36159        0.66364       -0.86582
  C       4.29966       -0.32064       -1.20087
  H       4.41739       -1.20686       -0.58728
  C       5.09976       -0.16464       -2.33472
  H       5.82757       -0.93009       -2.58633
  C       4.96977        0.97029       -3.13597
  H       5.59345        1.08840       -4.01674
  C       4.04051        1.95838       -2.79896
  H       3.94145        2.84761       -3.41391
  C       3.23969        1.80795       -1.66899
  H       2.52847        2.58402       -1.40358
  C       2.39314        2.02968        1.47157
  C       3.68325        2.56030        1.64560
  H       4.53792        2.08243        1.17709
  C       3.86996        3.70706        2.41363
  H       4.86897        4.11255        2.54158
  C       2.77385        4.33339        3.01379
  H       2.92046        5.22975        3.60894
  C       1.49264        3.80963        2.84209
  H       0.63737        4.29843        3.29894
  C       1.29750        2.66029        2.07306
  H       0.29726        2.28901        1.90495
  H       2.47703       -0.60440        2.65506
  H       0.71361       -0.73952       -1.51685
  C      -0.46925       -0.34027        1.81713
  O      -0.86229        0.00566        2.84651
  C      -1.56761        3.15809       -0.72959
  C      -1.57840        2.53607       -2.17959
  B      -0.78784        0.97252       -0.67643
  O      -0.84941        2.15415        0.03691
  O      -1.34136        1.11857       -1.93120
  C      -2.89882        2.68849       -2.92360
  H      -3.72703        2.24622       -2.36914
  H      -3.11958        3.74626       -3.09821
  H      -2.83368        2.19266       -3.89660
  C      -0.42170        3.01366       -3.05918
  H       0.54039        2.87230       -2.56050
  H      -0.41167        2.42537       -3.98133
  H      -0.52628        4.06892       -3.32639
  C      -0.81218        4.47693       -0.60358
  H      -1.28378        5.25405       -1.21313
  H      -0.82815        4.80908        0.43861
  H       0.23093        4.37786       -0.90918
  C      -2.95273        3.28541       -0.09794
  H      -3.48942        2.33765       -0.14097
  H      -2.83701        3.56437        0.95376
  H      -3.55203        4.05547       -0.59235
     90
6-II                                   (-2334.163827)   
  Ir     -0.30267        0.05735        0.49917
  P       1.51720        1.52183        0.45105
  N      -2.97518       -1.56437        0.38582
  N      -1.41543       -2.58888        1.45764
  N       0.83457       -0.70952        2.26573
  C      -1.66668       -1.46342        0.74332
  C      -2.54842       -3.39232        1.54280
  H      -2.53888       -4.33633        2.06370
  C      -3.53166       -2.74629        0.86943
  H      -4.56332       -3.00062        0.68902
  C      -3.71188       -0.54373       -0.30781
  C      -4.46700        0.36034        0.44871
  C      -5.13322        1.38359       -0.23547
  H      -5.71490        2.10306        0.33447
  C      -5.06487        1.50134       -1.62628
  C      -4.32321        0.55391       -2.34508
  H      -4.27748        0.62257       -3.42909
  C      -3.63934       -0.48321       -1.70771
  C      -4.58292        0.22833        1.94576
  H      -5.29248       -0.56362        2.21376
  H      -4.94221        1.16012        2.38827
  H      -3.62823       -0.02910        2.41211
  C      -5.78624        2.61032       -2.34912
  H      -6.27164        3.29433       -1.64803
  H      -6.55672        2.20869       -3.01770
  H      -5.09542        3.19180       -2.96970
  C      -2.84537       -1.49244       -2.49306
  H      -1.77045       -1.32706       -2.37519
  H      -3.08254       -1.41953       -3.55751
  H      -3.06123       -2.51430       -2.16343
  C      -0.09977       -2.97895        1.96015
  H       0.53115       -3.22656        1.10124
  H      -0.23962       -3.87350        2.56522
  C       0.64867       -1.94825        2.77273
  C       1.26958       -2.34766        3.95433
  H       1.09023       -3.34462        4.34021
  C       2.13307       -1.47038        4.60458
  H       2.63279       -1.76602        5.52116
  C       2.36001       -0.21725        4.04850
  H       3.04410        0.48658        4.50831
  C       1.69048        0.14633        2.87976
  C       1.91179        1.50848        2.27022
  H       2.92493        1.86004        2.47717
  C       3.08978        1.08121       -0.36633
  C       3.81641       -0.03119        0.08790
  H       3.44036       -0.64075        0.90138
  C       5.03019       -0.36499       -0.51050
  H       5.59003       -1.22117       -0.14701
  C       5.52152        0.39507       -1.57560
  H       6.46624        0.13144       -2.04111
  C       4.79221        1.48888       -2.04307
  H       5.16477        2.07864       -2.87485
  C       3.58084        1.83382       -1.44159
  H       3.02590        2.69168       -1.80474
  C       1.23236        3.26730        0.03518
  C       2.10803        4.26680        0.48766
  H       2.97390        4.00311        1.08727
  C       1.87059        5.59991        0.15958
  H       2.54573        6.37197        0.51564
  C       0.76739        5.94101       -0.62872
  H       0.58577        6.98077       -0.88345
  C      -0.09884        4.94863       -1.08939
  H      -0.95446        5.21215       -1.70343
  C       0.12981        3.61199       -0.75813
  H      -0.54355        2.83658       -1.10915
  H       1.21503        2.22722        2.72046
  H      -1.01575        0.53360       -0.82741
  C      -1.38971        1.42030        1.43403
  O      -2.02519        2.30862        1.80321
  B       0.66711       -1.18883       -0.91515
  O       1.46819       -2.28022       -0.61317
  O       0.52995       -1.04335       -2.28224
  C       0.63440       -4.18891       -1.79898
  H       0.73962       -4.85435       -2.66050
  H       0.78049       -4.78463       -0.89300
  H      -0.38575       -3.79482       -1.78912
  C       3.07816       -3.63423       -1.81094
  H       3.82846       -2.85190       -1.68670
  H       3.17684       -4.33797       -0.97853
  H       3.28778       -4.17795       -2.73757
  C       0.65974       -2.53658       -4.17897
  H       0.49084       -1.72170       -4.88928
  H       1.25408       -3.30533       -4.68308
  H      -0.31032       -2.96290       -3.91677
  C       2.64962       -1.23936       -3.38810
  H       3.32356       -1.87445       -3.97045
  H       2.35423       -0.39175       -4.01290
  H       3.19343       -0.85318       -2.52652
  C       1.66820       -3.06050       -1.83141
  C       1.39721       -2.00129       -2.95780
