   11
GlucoseModel-DFT   scf done:  -268.212682
 O    -3.264945     0.026980     0.412747
 O    -2.001666     0.974395    -1.717539
 C    -3.350723     1.227720     0.237146
 C    -2.712492     1.905162    -0.936723
 H    -3.548567     2.342799    -1.514812
 C    -1.807921     3.028886    -0.462119
 H    -1.369260     3.541704    -1.322989
 H    -2.373181     3.761959     0.123522
 H    -0.997307     2.629689     0.157520
 H    -2.190333     0.103080    -1.330018
 H    -3.906140     1.885376     0.935138
   12
GluconicAcidModel-DFT   scf done:  -343.446720
 O    -3.217013    -0.010960     0.453040
 O    -1.992030     1.001376    -1.687641
 C    -3.301700     1.192278     0.296138
 C    -2.709201     1.914542    -0.889765
 H    -3.568011     2.332208    -1.445323
 C    -1.793303     3.045990    -0.466035
 H    -1.351696     3.505405    -1.355425
 H    -2.343708     3.815035     0.082617
 H    -0.983431     2.666221     0.166491
 O    -3.944804     2.008301     1.126921
 H    -2.284511     0.113121    -1.431744
 H    -4.320980     1.478842     1.851728
   47
(0)-DFT   scf done:  -951.410611
Ir    -0.311513    -0.129855    -0.345606
 C    -2.469312     0.124990     0.150953
 C    -0.886701    -0.832175     1.575286
 C     1.762864     0.079996    -0.205885
 C    -0.225530    -1.820039     2.467493
 H     0.793762    -1.511750     2.722746
 H    -0.790722    -1.904721     3.405154
 H    -0.182425    -2.816452     2.016328
 N     2.659908    -0.897519     0.073900
 C    -2.010977    -1.100691     0.691800
 C    -0.700136     0.602093     1.619446
 C    -1.645560     1.185016     0.709285
 N     2.494523     1.219509    -0.258749
 C     3.830759     0.957802    -0.008479
 H     4.572035     1.744397    -0.000667
 C     2.362517    -2.312702     0.219214
 H     2.796686    -2.686116     1.150571
 H     1.279549    -2.443924     0.244329
 C     3.934788    -0.373706     0.200827
 H     4.786009    -0.998920     0.431081
 C     1.984255     2.554025    -0.525584
 H     0.895434     2.538432    -0.464804
 H     2.288019     2.886325    -1.522773
 C    -2.498190    -2.462227     0.361900
 H    -1.667658    -3.175717     0.316858
 H    -3.188104    -2.810525     1.141009
 H    -3.028224    -2.485017    -0.595166
 C     0.247422     1.327548     2.504784
 H    -0.228672     1.516283     3.475211
 H     1.154072     0.740731     2.686819
 H     0.540575     2.293818     2.082747
 C    -3.570352     0.331953    -0.827494
 H    -3.797255    -0.587040    -1.376996
 H    -4.487770     0.654160    -0.318602
 H    -3.312842     1.109249    -1.556037
 C    -1.830721     2.628845     0.419619
 H    -2.739282     2.987213     0.920932
 H    -0.988603     3.229909     0.774083
 H    -1.960482     2.807957    -0.653612
 H     2.776626    -2.877552    -0.621092
 H     2.379958     3.251257     0.217748
 O    -0.034483    -1.824119    -1.928755
 H    -0.682128    -1.610727    -2.616747
 H     0.828497    -1.703602    -2.353492
 O    -0.263099     1.163381    -2.355253
 H    -0.938395     0.726382    -2.894808
 H     0.575293     0.948339    -2.791235
   58
(I)-R-DFT   scf done: -1219.648093
Ir    -0.088778    -0.290417    -0.015538  
 C    -1.886095    -1.576222     0.367062    
 C    -0.062692    -2.187863    -0.948069    
 C     1.905235     0.323884     0.071036  
 C     0.707037    -2.630777    -2.137856    
 H     1.786277    -2.547053    -1.975626    
 H     0.482460    -3.685638    -2.345978    
 H     0.441769    -2.053368    -3.029602    
 N     2.734545     0.517111    -0.982969  
 C    -1.461922    -1.777325    -0.963234    
 C     0.342922    -2.323217     0.433455    
 C    -0.762441    -1.890532     1.241080    
 N     2.660425     0.578119     1.165032    
 C     3.943268     0.948359     0.799024  
 H     4.696757     1.189288     1.535409  
 C     2.362555     0.442115    -2.385649  
 H     3.046821    -0.225673    -2.916282    
 H     1.343471     0.057382    -2.460856    
 C     3.989112     0.912432    -0.552240  
 H     4.789434     1.119473    -1.248679    
 C     2.209760     0.505701     2.544220    
 H     1.232761     0.020040     2.571316  
 H     2.125957     1.509835     2.970986    
 C    -2.235670    -1.580551    -2.213188  
 H    -1.686683    -0.941983    -2.917073    
 H    -2.383171    -2.550537    -2.705400    
 H    -3.214701    -1.133156    -2.027032    
 C     1.642373    -2.861379     0.914717    
 H     1.575681    -3.951565     1.017579    
 H     2.452221    -2.642127     0.211052    
 H     1.914968    -2.448031     1.891035    
 C    -3.223527    -1.133035     0.841824    
 H    -3.767986    -0.579362     0.070098    
 H    -3.831186    -2.001379     1.128117    
 H    -3.137666    -0.494876     1.728881    
 C    -0.821413    -1.848157     2.723516  
 H    -1.450556    -2.672093     3.085416  
 H     0.168336    -1.956600     3.176325    
 H    -1.270809    -0.914372     3.080512    
 H     2.409355     1.437299    -2.839008    
 H     2.923059    -0.076966     3.133221    
 O    -0.767897     1.659033     1.522896    
 O    -0.534132     1.613596    -1.196888  
 C    -0.676274     2.729644     0.943487    
 C    -0.435046     2.865428    -0.529616  
 H    -0.767889     3.679880     1.502156    
 H    -1.232949     3.525265    -0.910329    
 C     0.909115     3.523083    -0.777234    
 H     1.055583     3.663992    -1.851806    
 H     0.940270     4.504173    -0.292567  
 H     1.730282     2.916832    -0.378129   
 O    -3.137150     1.489951    -1.438762  
 H    -1.511237     1.479061    -1.379087  
 H    -3.401310     2.190189    -2.048305    
 H    -3.357097     1.844828     1.702015    
 O    -3.893603     2.329141     1.061641    
 H    -3.433144     1.802433    -0.552201    
 H    -3.613514     3.247011     1.170759    
   58
(II)-R-DFT   scf done: -1219.627468
Ir    -0.146020    -0.229786    -0.113922
 C    -2.132588    -1.315617     0.108364
 C    -0.211059    -2.247614    -0.841780
 C     1.836201     0.148223     0.311558
 C     0.665436    -2.906892    -1.847034
 H     1.704033    -2.955538    -1.503647
 H     0.324572    -3.934875    -2.027809
 H     0.646894    -2.378883    -2.806624
 N     2.873715     0.098383    -0.561352
 C    -1.529867    -1.692919    -1.109564
 C    -0.023909    -2.239619     0.583922
 C    -1.175673    -1.590354     1.169617
 N     2.398948     0.440387     1.507512
 C     3.772219     0.575973     1.383843
 H     4.396562     0.805355     2.236029
 C     2.766668    -0.101121    -1.996477
 H     3.410181    -0.928477    -2.308873
 H     1.728671    -0.334574    -2.242489
 C     4.069805     0.367019     0.081787
 H     5.009856     0.380580    -0.451713
 C     1.701210     0.576939     2.774130
 H     0.634137     0.426407     2.607358
 H     1.864598     1.579213     3.180960
 C    -2.096528    -1.516307    -2.469952
 H    -1.321806    -1.216040    -3.185284
 H    -2.516822    -2.465355    -2.827248
 H    -2.895725    -0.768066    -2.482542
 C     1.115775    -2.841294     1.325317
 H     0.895287    -3.894146     1.542512
 H     2.041802    -2.809744     0.741899
 H     1.293627    -2.335607     2.279722
 C    -3.500568    -0.769294     0.308631
 H    -4.210817    -1.589692     0.475685
 H    -3.548717    -0.115740     1.184898
 H    -3.846974    -0.203712    -0.562614
 C    -1.450729    -1.403825     2.617751
 H    -2.163149    -2.167779     2.956542
 H    -0.544122    -1.497546     3.222896
 H    -1.903303    -0.425552     2.816916
 H     3.069822     0.807542    -2.526295
 H     2.072333    -0.163774     3.488857
 O    -0.483756     1.779242     0.771245
 O    -0.236351     1.416917    -1.993251
 C    -0.947840     2.719622    -0.085818
 C    -0.260439     2.740066    -1.442827
 H    -0.892478     3.731162     0.358020
 H    -0.839497     3.388915    -2.116477
 C     1.158990     3.239248    -1.340869
 H     1.635655     3.236759    -2.326074
 H     1.167207     4.265924    -0.959862
 H     1.753875     2.616359    -0.660540
 O    -2.395193     2.453322    -0.302609
 H    -1.139770     1.176405    -2.250052
 H    -2.806632     3.241247    -0.693248
 H    -1.647374     1.804032     1.914188
 O    -2.640505     1.993752     2.055601
 H    -2.805625     2.268078     1.021181
 H    -2.727635     2.779964     2.621135
   58
(III)-R-DFT   scf done: -1219.658135
Ir    -0.096201    -0.311277    -0.093922
 C    -2.040212    -1.426908     0.156822
 C    -0.046323    -2.357232    -0.613988
 C     1.847006     0.293369     0.324514
 C     0.902762    -3.069969    -1.505719
 H     1.933394    -2.985756    -1.145413
 H     0.645428    -4.137166    -1.536499
 H     0.858608    -2.688755    -2.531190
 N     2.922760     0.226650    -0.496116
 C    -1.380103    -1.895584    -0.996265
 C     0.076756    -2.212081     0.818766
 C    -1.124001    -1.567102     1.282756
 N     2.320852     0.795900     1.488336
 C     3.675428     1.065481     1.390327
 H     4.233134     1.477980     2.219330
 C     2.916073    -0.195710    -1.886690
 H     3.677967    -0.963816    -2.045841
 H     1.933181    -0.602690    -2.128935
 C     4.053502     0.706949     0.142525
 H     5.012601     0.740032    -0.354921
 C     1.523937     1.095137     2.665088
 H     0.504157     0.742162     2.497092
 H     1.508534     2.174993     2.842499
 C    -1.873797    -1.873064    -2.394800
 H    -1.093296    -1.520608    -3.080470
 H    -2.147174    -2.887735    -2.711530
 H    -2.753169    -1.232135    -2.507544
 C     1.214403    -2.675636     1.654594
 H     1.046059    -3.715150     1.962664
 H     2.158689    -2.637957     1.101553
 H     1.319763    -2.071014     2.561115
 C    -3.406394    -0.851550     0.262611
 H    -3.804904    -0.561778    -0.713759
 H    -4.088305    -1.591970     0.700671
 H    -3.420811     0.027188     0.917777
 C    -1.466599    -1.217760     2.684065
 H    -2.161486    -1.966026     3.088155
 H    -0.582744    -1.197277     3.328303
 H    -1.966362    -0.243736     2.741453
 H     3.124999     0.657190    -2.539674
 H     1.944738     0.592194     3.540454
 O    -0.954797     1.969710     0.499883
 O     0.040112     1.224808    -2.003180
 C    -1.396487     2.630939    -0.660293
 C    -0.280273     2.590125    -1.685924
 H    -1.634492     3.677556    -0.407839
 H    -0.661268     3.067394    -2.599206
 C     0.976674     3.281830    -1.226752
 H     1.742036     3.229465    -2.007913
 H     0.768224     4.337250    -1.021938
 H     1.376334     2.827457    -0.312512
 O    -2.514005     2.000294    -1.227260
 H    -0.697678     0.851126    -2.509850
 H    -3.264912     2.109916    -0.627312
 H    -1.685592     1.998863     1.169522
 O    -3.000322     2.291939     2.204870
 H    -3.807648     2.261380     1.674848
 H    -2.917828     3.220491     2.459009
   58
(IV)-R-DFT   scf done: -1219.649900
Ir     0.481660    -0.159823    -0.107851
 C     1.605576    -2.076505     0.294373
 C     2.574586     0.011883    -0.076473
 C    -0.239822     1.762459     0.221522
 C     3.398854     1.071239    -0.708588
 H     3.174295     2.058677    -0.293440
 H     4.461415     0.863510    -0.524311
 H     3.249427     1.104011    -1.792455
 N    -0.038578     2.851033    -0.554908
 C     2.309084    -1.302423    -0.653381
 C     2.067232     0.012736     1.278426
 C     1.414353    -1.256876     1.479890
 N    -0.970024     2.199484     1.271418
 C    -1.241637     3.551616     1.145515
 H    -1.819383     4.085256     1.887135
 C     0.607371     2.836421    -1.856166
 H     1.511384     3.452120    -1.845557
 H     0.870649     1.803518    -2.102310
 C    -0.658380     3.960881    -0.005080
 H    -0.616430     4.929822    -0.482160
 C    -1.471660     1.361287     2.346332
 H    -1.036027     0.364740     2.237495
 H    -2.562561     1.290903     2.291471
 C     2.645105    -1.666409    -2.051036
 H     2.390839    -0.847767    -2.735761
 H     3.724209    -1.843327    -2.144070
 H     2.120915    -2.569445    -2.376059
 C     2.244564     1.095376     2.280823
 H     3.182060     0.941982     2.829550
 H     2.294641     2.078049     1.799940
 H     1.427507     1.109726     3.008738
 C     1.103643    -3.465732     0.134739
 H     0.923453    -3.714881    -0.915919
 H     1.838962    -4.179677     0.527576
 H     0.171701    -3.618439     0.688375
 C     0.730356    -1.720378     2.711103
 H     1.357559    -2.467244     3.215563
 H     0.546105    -0.901426     3.411986
 H    -0.225480    -2.203734     2.474461
 H    -0.080507     3.225536    -2.612817
 H    -1.187473     1.781475     3.315193
 O    -2.164280    -2.397783    -0.538633
 O    -0.793751    -0.598562    -2.191414
 C    -2.602658    -1.062048    -0.674357
 C    -2.218583    -0.498493    -2.032514
 H    -2.058697    -0.508315     0.118373
 H    -2.693239    -1.126675    -2.803913
 C    -2.617345     0.942309    -2.217421
 H    -2.213428     1.329920    -3.158324
 H    -3.706618     1.028886    -2.251896
 H    -2.250198     1.566747    -1.392116
 O    -3.977486    -0.950550    -0.509026
 H    -2.676302    -2.931305    -1.165992
 H    -4.136949    -1.156914     0.438737
 H    -0.556281    -1.540016    -2.193194
 O    -3.714646    -1.548488     2.145896
 H    -4.421770    -1.320670     2.761924
 H    -3.733932    -2.513301     2.111896
   58
(V)-R-DFT   scf done: -1219.606207
Ir     0.002373    -0.336337    -0.071180
 C    -1.669511    -1.832648    -0.224411
 C     0.589233    -2.476660    -0.201476
 C     1.799732     0.585952     0.348841
 C     1.895111    -3.065394    -0.604149
 H     2.723573    -2.644337    -0.024108
 H     1.893843    -4.149737    -0.431132
 H     2.105900    -2.901038    -1.665867
 N     2.887193     0.634569    -0.460775
 C    -0.561425    -2.279351    -1.030180
 C     0.218228    -2.075379     1.136091
 C    -1.186750    -1.703287     1.117055
 N     2.169849     1.258078     1.468100
 C     3.459282     1.747613     1.342611
 H     3.932117     2.310974     2.134695
 C     2.957709     0.089342    -1.804908
 H     3.851949    -0.531772    -1.907026
 H     2.065951    -0.518209    -1.982221
 C     3.910043     1.356954     0.129081
 H     4.860683     1.505466    -0.363504
 C     1.303379     1.574930     2.589933
 H     0.501447     0.836403     2.649447
 H     0.865722     2.571761     2.463030
 C    -0.606826    -2.465724    -2.502695
 H     0.386442    -2.372439    -2.953436
 H    -0.991191    -3.465312    -2.743929
 H    -1.274298    -1.737389    -2.977090
 C     1.066470    -2.221923     2.348299
 H     0.943496    -3.228666     2.768843
 H     2.127512    -2.090069     2.110874
 H     0.794593    -1.501219     3.126326
 C    -3.064389    -1.603591    -0.692150
 H    -3.088931    -1.272407    -1.736378
 H    -3.655017    -2.526769    -0.626563
 H    -3.570555    -0.842000    -0.088015
 C    -1.990375    -1.313044     2.303321
 H    -2.437991    -2.204776     2.761820
 H    -1.374558    -0.823641     3.064658
 H    -2.804798    -0.634642     2.028654
 H     2.995668     0.898498    -2.541178
 H     1.888062     1.554418     3.512948
 O    -2.739454     1.660625    -0.711304
 O    -0.340489     1.158641    -2.150663
 C    -1.648954     2.307729    -0.480456
 C    -0.695960     2.437618    -1.655130
 H    -0.697011     1.133565     0.454069
 H    -1.292608     2.969007    -2.415915
 C     0.546533     3.229079    -1.342231
 H     1.222282     3.184701    -2.201443
 H     0.293858     4.276841    -1.160021
 H     1.064304     2.837917    -0.459786
 O    -1.588201     3.276334     0.401986
 H    -3.382132     1.591178     0.087700
 H    -2.362393     3.302008     0.992049
 H    -1.132562     0.710408    -2.485956
 O    -4.275595     1.474465     1.324311
 H    -3.710263     1.489260     2.109417
 H    -4.704406     0.607599     1.349286
   58
(VI)-R-DFT   scf done: -1219.617466
Ir     0.061596    -0.303679     0.013474
 C    -1.354420    -2.016997    -0.420978
 C     0.933125    -2.426882    -0.216365
 C     1.787966     0.769452     0.291568
 C     2.354172    -2.789561    -0.470900
 H     3.042935    -2.116611     0.053573
 H     2.558242    -3.805292    -0.106429
 H     2.599201    -2.762911    -1.537485
 N     2.746082     0.994644    -0.646954
 C    -0.119393    -2.334769    -1.140564
 C     0.394440    -2.081978     1.099206
 C    -1.049517    -1.936322     0.960375
 N     2.235216     1.422222     1.397576
 C     3.428466     2.075825     1.136609
 H     3.938547     2.650968     1.896428
 C     2.728589     0.492224    -2.008963
 H     3.680582     0.002709    -2.234006
 H     1.912311    -0.229369    -2.104111
 C     3.749545     1.807052    -0.149045
 H     4.600304     2.096069    -0.750247
 C     1.519247     1.546743     2.655029
 H     1.022097     0.605552     2.899778
 H     0.768759     2.343185     2.597470
 C    -0.054339    -2.491616    -2.618461
 H     0.974338    -2.604645    -2.973917
 H    -0.622080    -3.375146    -2.938786
 H    -0.498201    -1.626451    -3.128702
 C     1.140897    -2.238092     2.378696
 H     1.197040    -3.297652     2.663902
 H     2.168058    -1.865642     2.289847
 H     0.653132    -1.699610     3.198431
 C    -2.696985    -1.926373    -1.059639
 H    -2.646435    -1.406893    -2.024472
 H    -3.109341    -2.926253    -1.252098
 H    -3.409055    -1.387937    -0.424306
 C    -2.004910    -1.760066     2.088275
 H    -2.312463    -2.737185     2.483431
 H    -1.549447    -1.199096     2.911639
 H    -2.909264    -1.227599     1.773289
 H     2.572191     1.311159    -2.718305
 H     2.236635     1.788213     3.442551
 O    -3.002855     1.370514    -0.596864
 O    -0.553601     1.219109    -1.816533
 C    -2.194130     2.298757    -0.447539
 C    -1.072126     2.486690    -1.442075
 H    -0.597633     0.832917     0.962293
 H    -1.556076     2.948897    -2.318779
 C     0.050403     3.373569    -0.966060
 H     0.823331     3.414620    -1.739542
 H    -0.316947     4.389029    -0.796929
 H     0.492859     2.998607    -0.036863
 O    -2.278127     3.207440     0.482941
 H    -3.838446     1.082098     0.303248
 H    -3.070449     3.092587     1.041241
 H    -1.256972     0.689724    -2.224973
 O    -4.587185     0.792806     1.120593
 H    -4.138348     0.802369     1.983208
 H    -4.893420    -0.120103     0.981692
   58
(VII)-R-DFT   scf done: -1219.629611
Ir     0.239611    -0.316525     0.052243
 C     0.063312    -2.422495     0.778866
 C     0.994308    -1.903463    -1.280200
 C     1.380371     1.409912     0.324986
 C     1.136451    -1.810459    -2.752435
 H     2.009992    -1.223599    -3.048527
 H     1.252549    -2.822579    -3.162616
 H     0.242368    -1.377572    -3.215460
 N     2.020593     2.122708    -0.630129
 C    -0.178467    -2.451801    -0.613608
 C     1.970735    -1.573943    -0.292746
 C     1.376048    -1.828059     1.006277
 N     1.675399     2.031004     1.490959
 C     2.490601     3.126764     1.264386
 H     2.839677     3.751000     2.074581
 C     1.993154     1.842678    -2.054952
 H     3.014451     1.772619    -2.439665
 H     1.477356     0.893923    -2.208710
 C     2.707772     3.184192    -0.069171
 H     3.285532     3.869112    -0.673566
 C     1.162175     1.677466     2.805303
 H     0.766699     0.660428     2.777007
 H     0.364714     2.368324     3.096261
 C    -1.365017    -3.000555    -1.318303
 H    -1.667791    -2.366531    -2.158796
 H    -1.122443    -3.989137    -1.729441
 H    -2.219874    -3.116943    -0.646563
 C     3.368444    -1.126870    -0.523125
 H     4.029807    -2.002423    -0.520005
 H     3.484540    -0.623263    -1.487240
 H     3.710822    -0.451313     0.267642
 C    -0.860804    -2.849355     1.858430
 H    -1.902949    -2.840290     1.525270
 H    -0.610930    -3.868884     2.177829
 H    -0.771416    -2.197473     2.733988
 C     2.080413    -1.754034     2.310118
 H     2.615478    -2.696426     2.488004
 H     2.817955    -0.945204     2.324621
 H     1.382334    -1.605838     3.139884
 H     1.463851     2.637252    -2.589366
 H     1.971169     1.729570     3.537822
 O    -3.225137    -0.286849    -0.529303
 O    -1.342880     0.864445    -1.995973
 C    -3.248325     0.936073    -0.562806
 C    -2.372717     1.715461    -1.521831
 H    -1.207117     0.032722     1.118072
 H    -3.032762     1.995648    -2.361430
 C    -1.769692     2.969253    -0.928954
 H    -1.114205     3.442839    -1.667367
 H    -2.551191     3.684010    -0.658327
 H    -1.178162     2.736518    -0.033503
 O    -4.024249     1.686025     0.186501
 H    -1.643741    -0.050181    -1.850188
 H    -4.549629     1.097213     0.813359
 H    -0.863779     0.781180     1.054685
 O    -5.229354     0.096803     1.915014
 H    -5.971671    -0.344243     1.482196
 H    -5.643251     0.637971     2.599679
   56
(VIII)-R-DFT   scf done: -1218.465041
Ir     0.525870    -0.143869    -0.059562
 C     1.937584    -1.672669     0.721068
 C     2.541402     0.108495    -0.632436
 C    -0.649561     1.529668     0.395241
 C     2.997223     0.865245    -1.824608
 H     2.847032     1.941985    -1.703327
 H     4.068146     0.686583    -1.988107
 H     2.469381     0.539892    -2.728621
 N    -0.731110     2.747435    -0.181947
 C     2.347600    -1.334971    -0.586409
 C     2.329760     0.639862     0.697695
 C     1.889898    -0.454619     1.526391
 N    -1.518416     1.564354     1.432777
 C    -2.156429     2.790711     1.492772
 H    -2.893556     3.013763     2.251039
 C    -0.021763     3.162488    -1.379636
 H     0.747263     3.901804    -1.135667
 H     0.443737     2.286190    -1.837018
 C    -1.660807     3.535523     0.477168
 H    -1.873293     4.547279     0.161912
 C    -1.798264     0.437889     2.308923
 H    -1.063664    -0.345751     2.094858
 H    -2.806246     0.051850     2.126552
 C     2.465208    -2.243279    -1.755894
 H     2.227960    -1.720823    -2.688563
 H     3.490113    -2.624737    -1.843953
 H     1.791818    -3.102070    -1.666813
 C     2.568373     2.035425     1.145608
 H     3.592465     2.127717     1.528369
 H     2.450623     2.750486     0.325605
 H     1.881820     2.317366     1.950777
 C     1.517155    -3.005810     1.215284
 H     1.296190    -3.694449     0.394734
 H     2.314856    -3.446117     1.827054
 H     0.627188    -2.922978     1.850340
 C     1.624074    -0.397843     2.986690
 H     2.545615    -0.622518     3.539662
 H     1.282911     0.596646     3.292966
 H     0.868388    -1.130062     3.289199
 H    -0.730750     3.603774    -2.086179
 H    -1.710728     0.746345     3.354150
 O    -1.590492    -1.939993    -0.199301
 O    -0.543297    -0.518782    -2.188224
 C    -2.379884    -1.373578    -0.948982
 C    -1.968900    -0.618511    -2.196513
 H    -2.265669    -1.253079    -3.046669
 C    -2.651456     0.728887    -2.318207
 H    -2.239446     1.273253    -3.175041
 H    -3.722249     0.592799    -2.489829
 H    -2.517747     1.335472    -1.414534
 O    -3.680095    -1.380235    -0.772206
 H    -0.280905     0.204125    -2.777657
 H    -3.888773    -1.871346     0.084458
 O    -4.060296    -2.540110     1.561028
 H    -4.899867    -3.014312     1.620527
 H    -3.391785    -3.238245     1.564879
   56
(IX)-R-DFT   scf done: -1218.467039
Ir    -0.344528    -0.329037    -0.105733
 C    -1.091088    -2.289951    -0.689194
 C    -0.613621    -1.743650     1.507338
 C    -0.965984     1.686291    -0.113671
 C     0.045026    -1.706151     2.835234
 H    -0.098454    -0.743391     3.336053
 H    -0.403917    -2.478522     3.474046
 H     1.116915    -1.918058     2.770491
 N    -0.909661     2.592720     0.890391
 C    -0.150313    -2.494444     0.356473
 C    -1.857687    -1.102772     1.179212
 C    -2.145043    -1.409549    -0.205096
 N    -1.539940     2.345403    -1.148762
 C    -1.844749     3.647575    -0.793203
 H    -2.315452     4.330784    -1.485967
 C    -0.351489     2.361586     2.210679
 H    -1.046231     2.731180     2.969679
 H    -0.203056     1.288337     2.346141
 C    -1.446585     3.803643     0.490052
 H    -1.491488     4.652843     1.157328
 C    -1.804657     1.791710    -2.466598
 H    -1.562159     0.726903    -2.456534
 H    -1.191649     2.298382    -3.217646
 C     1.110074    -3.281106     0.290424
 H     1.910886    -2.797893     0.861962
 H     0.966105    -4.284802     0.710002
 H     1.455800    -3.395999    -0.741989
 C    -2.749313    -0.364983     2.111517
 H    -3.459380    -1.064823     2.570321
 H    -2.187339     0.116020     2.917904
 H    -3.331219     0.400623     1.587810
 C    -1.013597    -2.804830    -2.077891
 H     0.000992    -3.115951    -2.343088
 H    -1.677044    -3.671736    -2.189530
 H    -1.342854    -2.045576    -2.796361
 C    -3.381463    -1.041086    -0.938899
 H    -4.161301    -1.788585    -0.742501
 H    -3.764447    -0.068268    -0.613015
 H    -3.215824    -1.006094    -2.020135
 H     0.606373     2.880360     2.318794
 H    -2.860577     1.923038    -2.718128
 O     3.430000    -0.817354    -1.004005
 O     2.170712     0.346363     1.154884
 C     4.014470     0.046342    -0.368062
 C     3.377378     0.913162     0.696054
 H     4.102694     1.007358     1.517961
 C     3.063102     2.282078     0.126466
 H     2.600517     2.901404     0.901993
 H     3.973962     2.777786    -0.220752
 H     2.365777     2.192625    -0.715918
 O     5.292281     0.343716    -0.545459
 H     2.339427    -0.549601     1.480226
 H     5.649309    -0.206252    -1.266182
 O     0.959860     0.030618    -1.932658
 H     1.836298    -0.289989    -1.624113
 H     1.073637     0.976929    -2.105905
   46
(X)-R-DFT   scf done:  -876.165084
Ir     0.442795     0.103046     0.044459
 C     2.651353     0.094934    -0.259446
 C     1.541105    -1.173045     1.352803
 C    -1.509115    -0.646239    -0.000300
 C     1.145712    -1.700994     2.683788
 H     0.249712    -2.326601     2.618530
 H     1.957046    -2.317512     3.092450
 H     0.952882    -0.892711     3.397274
 N    -2.350076    -0.835873     1.044344
 C     2.398918    -0.015781     1.125740
 C     1.345419    -1.827575     0.081962
 C     1.986056    -1.019111    -0.923007
 N    -2.164521    -1.145321    -1.075187
 C    -3.399497    -1.649153    -0.706052
 H    -4.070102    -2.094582    -1.427178
 C    -2.116539    -0.427357     2.419539
 H    -2.309329    -1.266750     3.092489
 H    -1.078975    -0.106703     2.525610
 C    -3.516706    -1.453711     0.626634
 H    -4.311816    -1.690486     1.319549
 C    -1.668710    -1.154699    -2.441089
 H    -0.628602    -0.825474    -2.435757
 H    -2.262848    -0.478295    -3.062677
 C     2.819691     0.920445     2.196559
 H     2.013202     1.073449     2.922292
 H     3.673672     0.498234     2.741416
 H     3.118607     1.892689     1.794629
 C     0.655424    -3.124758    -0.132082
 H     1.379049    -3.941855    -0.019148
 H    -0.142367    -3.282596     0.601071
 H     0.224125    -3.196610    -1.135007
 C     3.437704     1.142541    -0.961303
 H     3.530847     2.049877    -0.356842
 H     4.448790     0.777585    -1.182138
 H     2.972024     1.412686    -1.915449
 C     2.082568    -1.306445    -2.374864
 H     3.094067    -1.667094    -2.604126
 H     1.370821    -2.074856    -2.689954
 H     1.914292    -0.404194    -2.973428
 H    -2.779522     0.402532     2.682268
 H    -1.729496    -2.165876    -2.852974
 O    -0.076374     1.662485    -1.713834
 H     0.308171     2.467877    -1.338330
 H    -1.034090     1.801382    -1.666260
 H     0.061925     1.887742     1.104049
 H    -0.669338     1.652278     1.043802
   55
(XI)-R-DFT   scf done: -1143.231665
Ir    -0.115139    -0.281127    -0.105230
 C     0.636284    -2.403590    -0.197027
 C    -0.194763    -1.384574     1.728293
 C    -1.535035     1.233966    -0.136560
 C    -0.220551    -0.879171     3.124978
 H    -1.156049    -0.358816     3.352803
 H    -0.126128    -1.722784     3.821412
 H     0.613785    -0.196211     3.322171
 N    -1.748788     2.190654     0.798216
 C     1.007674    -1.855502     1.044894
 C    -1.324698    -1.693184     0.899130
 C    -0.808591    -2.261061    -0.332028
 N    -2.488512     1.442585    -1.076593
 C    -3.292777     2.513791    -0.729148
 H    -4.114623     2.833085    -1.354384
 C    -0.997147     2.362531     2.029335
 H    -1.676986     2.326462     2.885367
 H    -0.269600     1.553281     2.110501
 C    -2.826965     2.985174     0.449281
 H    -3.152509     3.806685     1.071664
 C    -2.691436     0.653056    -2.280329
 H    -2.552254     1.278739    -3.166429
 H    -3.704825     0.241806    -2.287401
 C     2.375359    -1.707183     1.601008
 H     2.521960    -0.709407     2.033790
 H     2.523502    -2.429849     2.414116
 H     3.149172    -1.876586     0.847028
 C    -2.756278    -1.498739     1.244165
 H    -3.144382    -2.398955     1.736437
 H    -2.888949    -0.655343     1.930067
 H    -3.362105    -1.316754     0.350401
 C     1.510195    -2.985658    -1.248120
 H     2.570929    -2.843345    -1.023875
 H     1.322977    -4.063591    -1.332844
 H     1.300245    -2.544157    -2.229809
 C    -1.596918    -2.773026    -1.478630
 H    -1.691306    -3.864335    -1.398988
 H    -2.605004    -2.348732    -1.503290
 H    -1.099062    -2.553998    -2.430351
 H    -0.475860     3.323739     2.023498
 H    -1.967188    -0.162436    -2.294044
 O     3.138055     0.045591    -1.336868
 O     1.944039     1.870419     0.407988
 C     3.840409     0.755640    -0.638845
 C     3.348148     1.855194     0.255967
 H     3.847270     1.708140     1.228316
 C     3.792629     3.181743    -0.335794
 H     3.303086     3.345978    -1.302448
 H     3.523635     3.995393     0.343195
 H     4.876527     3.198590    -0.486783
 H     1.697711     1.155751     1.016134
 O     0.531512     0.402836    -2.162641
 H     1.497899     0.370234    -1.980536
 H     0.320535     1.342459    -2.272187
 H     4.942331     0.631850    -0.643441
   58
(I)-S-DFT   scf done: -1219.645606
Ir     0.044617    -0.305569    -0.015424
 C    -1.306306    -2.064016     0.282726
 C     0.564180    -2.035630    -1.113832
 C     1.765874     0.868349     0.060114
 C     1.380697    -2.129643    -2.351729
 H     2.395735    -1.750815    -2.193827
 H     1.458476    -3.177684    -2.669819
 H     0.927236    -1.566839    -3.174457
 N     2.448173     1.400055    -0.981950
 C    -0.892400    -2.029073    -1.067207
 C     1.045079    -2.163733     0.243532
 C    -0.105323    -2.111961     1.107382
 N     2.491227     1.190452     1.157333
 C     3.616767     1.915418     0.804818
 H     4.324443     2.259427     1.545924
 C     2.044274     1.353758    -2.377141
 H     2.875237     0.993140    -2.989255
 H     1.195604     0.674349    -2.477998
 C     3.588010     2.049782    -0.540390
 H     4.262065     2.542220    -1.227023
 C     2.188728     0.800562     2.524068
 H     1.289836     0.182554     2.521512
 H     2.018351     1.688564     3.139389
 C    -1.736427    -1.936817    -2.284067
 H    -1.394694    -1.122687    -2.936184
 H    -1.646332    -2.867140    -2.859457
 H    -2.790254    -1.774324    -2.047516
 C     2.462971    -2.359852     0.642712
 H     2.716356    -3.425584     0.579751
 H     3.143299    -1.817286    -0.022741
 H     2.647595    -2.031536     1.670198
 C    -2.692188    -2.044102     0.820754
 H    -3.409963    -1.673220     0.083322
 H    -2.999302    -3.055411     1.117249
 H    -2.759018    -1.410635     1.713594
 C    -0.115536    -2.200346     2.588807
 H    -0.478606    -3.191275     2.891806
 H     0.882499    -2.061116     3.014118
 H    -0.791796    -1.456792     3.026854
 H     1.752766     2.350829    -2.721430
 H     3.023932     0.229341     2.939889
 O    -0.882766     1.251885     1.544962
 O    -0.968527     1.466432    -1.128837
 C    -1.188086     2.349041     1.092907
 C    -1.060475     2.668047    -0.366982
 H    -1.538145     3.149218     1.767499
 H    -0.087066     3.181491    -0.461259
 C    -2.162376     3.591313    -0.842286
 H    -2.035553     3.809377    -1.905878
 H    -3.150681     3.146442    -0.683389
 H    -2.115146     4.533697    -0.287036
 O    -3.459840     0.593088    -1.107654
 H    -1.899802     1.100530    -1.208389
 H    -3.979943     1.199562    -1.649830
 H    -3.359157     0.879204     2.099780
 O    -4.069837     1.164726     1.511706
 H    -3.716491     0.800546    -0.179529
 H    -4.109815     2.121489     1.637580
   58
(II)-S-DFT    scf done: -1219.626312
Ir     0.010980    -0.270838    -0.111212
 C    -1.409403    -1.998048    -0.144651
 C     0.673015    -1.978136    -1.214037
 C     1.753744     0.816731     0.279978
 C     1.687544    -2.039474    -2.300169
 H     2.675042    -1.724188    -1.946999
 H     1.780232    -3.067723    -2.673789
 H     1.410598    -1.404403    -3.148440
 N     2.578664     1.405349    -0.619507
 C    -0.763003    -1.893974    -1.403212
 C     0.910830    -2.172684     0.191983
 C    -0.371475    -2.134383     0.860603
 N     2.323615     1.056011     1.485104
 C     3.491413     1.785613     1.340784
 H     4.090951     2.069433     2.194460
 C     2.356147     1.471125    -2.054300
 H     3.257568     1.150922    -2.583664
 H     1.526420     0.809082    -2.311598
 C     3.651382     2.007921     0.016821
 H     4.418474     2.532479    -0.535214
 C     1.817973     0.616229     2.773615
 H     0.903720     0.042041     2.614613
 H     1.595971     1.482685     3.403368
 C    -1.403634    -1.662643    -2.721705
 H    -0.830732    -0.940558    -3.315734
 H    -1.430105    -2.600163    -3.291890
 H    -2.430632    -1.297753    -2.623049
 C     2.232587    -2.440394     0.816044
 H     2.446926    -3.515831     0.772925
 H     3.037170    -1.919134     0.285784
 H     2.258138    -2.137610     1.867184
 C    -2.874041    -2.026580     0.111985
 H    -3.432031    -1.514748    -0.679054
 H    -3.231397    -3.063851     0.152693
 H    -3.126025    -1.555453     1.066956
 C    -0.614198    -2.358105     2.308064
 H    -0.944546    -3.393917     2.463449
 H     0.290749    -2.203747     2.903027
 H    -1.403677    -1.702860     2.691319
 H     2.108314     2.494492    -2.352489
 H     2.562294    -0.009640     3.274775
 O    -0.944410     1.295699     1.196546
 O    -0.940004     1.510533    -1.601171
 C    -1.794354     2.134694     0.578124
 C    -1.309896     2.623272    -0.779139
 H    -2.045289     3.008511     1.207554
 H    -0.368983     3.156985    -0.584708
 C    -2.287800     3.521894    -1.496381
 H    -1.831723     3.949671    -2.393640
 H    -3.182287     2.964104    -1.801378
 H    -2.601514     4.345374    -0.844780
 O    -3.095551     1.406908     0.381752
 H    -1.751702     1.032446    -1.836940
 H    -3.811800     2.049993     0.249026
 H    -1.941627     0.585520     2.379353
 O    -2.916279     0.366907     2.532108
 H    -3.238825     0.822639     1.561036
 H    -3.232116     0.901472     3.279665
   58
(III)-S-DFT   scf done: -1219.655792
Ir     0.023236    -0.303255    -0.118290
 C    -1.493626    -1.954883    -0.300457
 C     0.719676    -2.066585    -1.040449
 C     1.759194     0.722802     0.391123
 C     1.882778    -2.239846    -1.947528
 H     2.809115    -1.885348    -1.483493
 H     2.012564    -3.305894    -2.176850
 H     1.743321    -1.709820    -2.895036
 N     2.712081     1.216643    -0.434082
 C    -0.671152    -1.924947    -1.451427
 C     0.735413    -2.239917     0.397299
 C    -0.622477    -2.116559     0.851205
 N     2.190743     1.014654     1.642167
 C     3.403083     1.681556     1.599214
 H     3.911828     1.992345     2.500997
 C     2.680021     1.194075    -1.887131
 H     3.625991     0.802042    -2.270044
 H     1.859046     0.554021    -2.215116
 C     3.729798     1.810923     0.293700
 H     4.583563     2.263457    -0.190484
 C     1.521498     0.649001     2.879576
 H     0.657763     0.024103     2.640028
 H     1.183256     1.544980     3.408130
 C    -1.096047    -1.687952    -2.852781
 H    -0.402963    -1.006158    -3.360249
 H    -1.088782    -2.632696    -3.411227
 H    -2.104551    -1.267177    -2.908470
 C     1.932946    -2.562184     1.216481
 H     2.103399    -3.646156     1.210346
 H     2.831360    -2.081794     0.814178
 H     1.810854    -2.247601     2.257487
 C    -2.974459    -1.833177    -0.243622
 H    -3.369320    -1.308375    -1.119509
 H    -3.437173    -2.828068    -0.213245
 H    -3.299796    -1.294373     0.652798
 C    -1.102474    -2.200085     2.252751
 H    -1.610788    -3.161501     2.404982
 H    -0.281341    -2.133626     2.972068
 H    -1.830018    -1.410317     2.472745
 H     2.525813     2.205161    -2.276792
 H     2.209867     0.092249     3.521502
 O    -1.357916     1.487275     1.242905
 O    -0.491530     1.502236    -1.448826
 C    -1.938119     2.335398     0.292826
 C    -0.873254     2.694684    -0.733196
 H    -2.318472     3.251712     0.772828
 H     0.032255     3.013713    -0.200935
 C    -1.337630     3.748667    -1.705023
 H    -0.549717     3.978002    -2.428166
 H    -2.226480     3.406051    -2.249416
 H    -1.596514     4.669021    -1.170558
 O    -3.004371     1.644684    -0.328039
 H    -1.281796     1.175688    -1.913915
 H    -3.684301     2.286427    -0.575647
 H    -2.089772     1.097952     1.781111
 O    -3.681335     0.524678     2.273925
 H    -4.007178     0.813843     1.407000
 H    -4.079788     1.142848     2.899601
   58
(IV)-S-DFT   scf done: -1219.647870
Ir     0.454871    -0.322847    -0.079831
 C     0.373249    -2.529899     0.224744
 C     2.267640    -1.339679    -0.453899
 C     0.952923     1.720322     0.041311
 C     3.397029    -0.866564    -1.291422
 H     3.789848     0.090205    -0.932121
 H     4.213235    -1.599897    -1.249749
 H     3.104715    -0.751642    -2.339619
 N     1.397690     2.492674    -0.974493
 C     1.193839    -2.224688    -0.891248
 C     2.116253    -1.126999     0.965090
 C     0.921508    -1.828270     1.368400
 N     0.883312     2.541908     1.112858
 C     1.274189     3.824804     0.767441
 H     1.285683     4.628748     1.489965
 C     1.578735     2.045307    -2.345118
 H     2.593494     2.270168    -2.684079
 H     1.411995     0.965514    -2.379747
 C     1.600449     3.793285    -0.545303
 H     1.965049     4.561393    -1.212669
 C     0.368428     2.174322     2.421190
 H     0.358876     1.084832     2.506116
 H    -0.649582     2.556413     2.550976
 C     0.972438    -2.635334    -2.298588
 H     1.167543    -1.803237    -2.985180
 H     1.660735    -3.447899    -2.564085
 H    -0.050443    -2.988193    -2.459656
 C     3.054816    -0.378673     1.842007
 H     3.823777    -1.056253     2.233143
 H     3.560158     0.420157     1.288970
 H     2.539730     0.072300     2.696187
 C    -0.836397    -3.392827     0.236371
 H    -1.362626    -3.361846    -0.723803
 H    -0.556427    -4.436047     0.430042
 H    -1.537605    -3.088663     1.019487
 C     0.339664    -1.863770     2.731900
 H     0.528931    -2.845926     3.184855
 H     0.775827    -1.099841     3.381720
 H    -0.747184    -1.722319     2.703174
 H     0.858780     2.543939    -3.000654
 H     1.012141     2.593092     3.198838
 O    -3.141089    -0.788782     0.508950
 O    -1.314767     0.256869    -1.416878
 C    -2.656814     0.520947     0.564696
 C    -2.329294     1.089577    -0.814187
 H    -1.705429     0.461225     1.136342
 H    -1.848591     2.066496    -0.675062
 C    -3.509342     1.196416    -1.746033
 H    -3.192365     1.594828    -2.714270
 H    -3.969699     0.213866    -1.907365
 H    -4.265400     1.868733    -1.328507
 O    -3.559093     1.402825     1.169549
 H    -4.078456    -0.763472     0.199766
 H    -3.729337     1.077673     2.064582
 H    -1.715162    -0.609564    -1.605744
 O    -5.804805    -0.638862    -0.185060
 H    -5.908413     0.295228     0.038483
 H    -6.243760    -1.098907     0.541453
   58
(V)-S-DFT    scf done: -1219.609541
Ir     0.220899    -0.310187    -0.069929
 C    -0.246089    -2.324527     0.719093
 C     1.432976    -2.033432    -0.871546
 C     1.117726     1.505784     0.299705
 C     2.119965    -2.086530    -2.188877
 H     3.060656    -1.527066    -2.182894
 H     2.347717    -3.126643    -2.457585
 H     1.484118    -1.679516    -2.985442
 N     2.006191     2.144714    -0.502445
 C     0.053193    -2.464167    -0.655265
 C     1.965602    -1.604568     0.368416
 C     0.907709    -1.706112     1.362266
 N     0.999162     2.306015     1.390271
 C     1.796965     3.431470     1.263302
 H     1.834291     4.188352     2.034143
 C     2.490089     1.659195    -1.782311
 H     2.043087     0.681487    -1.973964
 H     2.207288     2.351037    -2.581065
 C     2.431442     3.328976     0.074007
 H     3.147744     3.973510    -0.415867
 C     0.106757     2.090085     2.517587
 H     0.595413     2.438655     3.430585
 H    -0.115600     1.025823     2.609264
 C    -0.836657    -2.968212    -1.736464
 H    -0.796545    -2.315478    -2.618018
 H    -0.525783    -3.969226    -2.063051
 H    -1.878571    -3.031028    -1.408132
 C     3.344749    -1.123024     0.648256
 H     3.950714    -1.934177     1.071837
 H     3.845198    -0.768591    -0.258403
 H     3.337541    -0.304595     1.377393
 C    -1.512531    -2.683104     1.413357
 H    -2.361317    -2.719217     0.722681
 H    -1.420291    -3.671730     1.881380
 H    -1.744235    -1.964658     2.208084
 C     1.079465    -1.490532     2.823963
 H     1.495849    -2.390300     3.296652
 H     1.765947    -0.660619     3.026865
 H     0.123904    -1.271549     3.312410
 H     3.579915     1.566507    -1.759058
 H    -0.829138     2.641587     2.378740
 O    -3.139117    -0.125161    -0.624484
 O    -0.778584     0.815129    -1.953791
 C    -2.549745     0.996882    -0.326685
 C    -1.778205     1.680376    -1.435135
 H    -1.156750     0.401245     0.572882
 H    -1.248331     2.524707    -0.979421
 C    -2.735142     2.151188    -2.507686
 H    -2.187930     2.728233    -3.257677
 H    -3.217792     1.295480    -2.993528
 H    -3.510353     2.790262    -2.072374
 O    -3.008875     1.782256     0.605624
 H    -3.689313    -0.442363     0.149797
 H    -3.596451     1.273472     1.226220
 H    -1.203491     0.096063    -2.451895
 O    -4.260654    -0.274807     1.737825
 H    -3.808982    -0.820181     2.395684
 H    -5.206993    -0.388027     1.896199
   58
(VI)-S-DFT   scf done: -1219.614819
Ir     0.345580    -0.180568    -0.009456
 C     1.232316    -1.980545     0.888073
 C     2.192887    -1.109635    -1.056489
 C     0.059137     1.825038     0.258241
 C     2.540291    -1.000571    -2.499712
 H     3.096659    -0.083655    -2.717591
 H     3.159165    -1.851289    -2.814747
 H     1.640723    -1.010588    -3.129402
 N     0.380923     2.815629    -0.617276
 C     1.309040    -2.144165    -0.514541
 C     2.622737    -0.294250     0.002757
 C     1.957553    -0.758462     1.220459
 N    -0.463251     2.480847     1.331926
 C    -0.473925     3.849650     1.118617
 H    -0.849686     4.538296     1.861976
 C     0.972264     2.626623    -1.929037
 H     1.835848     3.287962    -2.041986
 H     1.292214     1.585977    -2.022365
 C     0.054525     4.059965    -0.107384
 H     0.236054     4.968802    -0.663586
 C    -0.998209     1.860745     2.534076
 H    -0.293025     1.128066     2.935757
 H    -1.953413     1.369100     2.323753
 C     0.688686    -3.218233    -1.339097
 H     0.251871    -2.813100    -2.260913
 H     1.438620    -3.962165    -1.640005
 H    -0.101173    -3.743158    -0.792049
 C     3.569961     0.852875    -0.045070
 H     4.548811     0.555135     0.353623
 H     3.722964     1.216781    -1.065919
 H     3.215234     1.690491     0.567027
 C     0.525602    -2.859294     1.861840
 H    -0.318936    -3.379007     1.395401
 H     1.209030    -3.620350     2.260564
 H     0.141624    -2.284217     2.712270
 C     2.265124    -0.270390     2.593880
 H     3.193842    -0.722130     2.968441
 H     2.396399     0.818018     2.607963
 H     1.463613    -0.523923     3.296604
 H     0.243127     2.852281    -2.713402
 H    -1.159208     2.642305     3.279672
 O    -2.759148    -1.895621    -0.747817
 O    -1.184524     0.021717    -1.878938
 C    -3.010650    -0.635369    -0.451113
 C    -2.518211     0.335522    -1.499196
 H    -0.981230    -0.282946     0.912817
 H    -2.470948     1.320728    -1.021519
 C    -3.452970     0.349563    -2.688726
 H    -3.112072     1.095245    -3.412405
 H    -3.474515    -0.635048    -3.169947
 H    -4.469720     0.607131    -2.374384
 O    -3.635043    -0.275871     0.543996
 H    -3.140209    -2.489556    -0.074638
 H    -3.295578    -1.064180     1.816167
 H    -1.166721    -0.850526    -2.306798
 O    -2.909444    -1.574365     2.620747
 H    -2.093159    -1.121538     2.910036
 H    -3.551216    -1.551853     3.355802
   58
(VII)-S-DFT    scf done: -1219.628239
Ir     0.262238    -0.323958     0.046661
 C     0.244195    -2.517146     0.511885
 C     1.208645    -1.631322    -1.408128
 C     1.245377     1.493228     0.397379
 C     1.421380    -1.345079    -2.849229
 H     2.233404    -0.630532    -3.011196
 H     1.680780    -2.276316    -3.369669
 H     0.511511    -0.954217    -3.319035
 N     1.726887     2.359392    -0.524763
 C     0.063243    -2.366516    -0.879114
 C     2.115151    -1.383710    -0.327767
 C     1.492091    -1.860580     0.888104
 N     1.613025     2.012664     1.594513
 C     2.321045     3.188983     1.419235
 H     2.705965     3.748063     2.260288
 C     1.578097     2.254018    -1.966318
 H     2.550005     2.398292    -2.445788
 H     1.188692     1.266710    -2.211326
 C     2.390670     3.407956     0.087397
 H     2.849016     4.200463    -0.487094
 C     1.302829     1.471876     2.908882
 H     0.513669     2.062245     3.384154
 H     2.199092     1.500508     3.533463
 C    -1.071360    -2.865361    -1.697880
 H    -1.323829    -2.167496    -2.504534
 H    -0.800502    -3.818096    -2.170960
 H    -1.966351    -3.032834    -1.091375
 C     3.465497    -0.774200    -0.432576
 H     4.206945    -1.570411    -0.574930
 H     3.539840    -0.092839    -1.285785
 H     3.736229    -0.226326     0.475694
 C    -0.687665    -3.175638     1.461031
 H    -1.722881    -3.124439     1.108963
 H    -0.418412    -4.233886     1.568798
 H    -0.633870    -2.717449     2.453501
 C     2.131060    -1.919709     2.227086
 H     2.684336    -2.862276     2.330641
 H     2.840431    -1.097677     2.368657
 H     1.388216    -1.879946     3.030602
 H     0.880234     3.015397    -2.329430
 H     0.968185     0.438952     2.807994
 O    -3.323223    -0.373808    -0.473953
 O    -1.152445     0.782317    -1.494219
 C    -3.155327     0.804646    -0.197436
 C    -2.130107     1.652474    -0.921787
 H    -1.119933    -0.184030     1.299576
 H    -1.601864     2.283124    -0.195668
 C    -2.798690     2.494143    -1.988297
 H    -2.048183     3.089032    -2.517404
 H    -3.318411     1.850983    -2.708021
 H    -3.527439     3.172423    -1.532873
 O    -3.829432     1.472335     0.711767
 H    -1.632896     0.003749    -1.831781
 H    -4.482791     0.854352     1.169201
 H    -0.786959     0.565883     1.335919
 O    -5.423280    -0.221501     1.951733
 H    -6.306239    -0.173460     1.563019
 H    -5.547434     0.089272     2.857795
   56
(VIII)-S-DFT   scf done: -1218.466960
Ir    -0.574449    -0.153908     0.043164
 C    -1.821920    -1.475481    -1.186255
 C    -2.626858    -0.158539     0.544599
 C     0.589579     1.580481     0.017082
 C    -3.174160     0.223621     1.868876
 H    -3.163297     1.307124     2.016717
 H    -4.212718    -0.122472     1.951631
 H    -2.606147    -0.246639     2.680283
 N     0.589496     2.588748     0.917523
 C    -2.312158    -1.518470     0.141556
 C    -2.390051     0.717773    -0.587084
 C    -1.843140    -0.090325    -1.647127
 N     1.461475     1.962407    -0.945014
 C     2.005789     3.200210    -0.645808
 H     2.727389     3.674032    -1.296425
 C    -0.161334     2.595662     2.161031
 H    -0.813424     3.472427     2.207525
 H    -0.766517     1.686953     2.204885
 C     1.455176     3.595206     0.525472
 H     1.589933     4.489667     1.117219
 C     1.848264     1.160983    -2.095013
 H     2.896104     0.856631    -2.006875
 H     1.719147     1.739762    -3.013584
 C    -2.416451    -2.710392     1.023629
 H    -2.219543    -2.447856     2.069040
 H    -3.427261    -3.134708     0.977519
 H    -1.710698    -3.493343     0.727654
 C    -2.685875     2.170744    -0.663782
 H    -3.689899     2.320239    -1.080215
 H    -2.658272     2.642598     0.323144
 H    -1.972165     2.687406    -1.314281
 C    -1.277813    -2.607585    -1.973388
 H    -0.988407    -3.445474    -1.332179
 H    -2.033879    -2.965990    -2.683617
 H    -0.403339    -2.297130    -2.556787
 C    -1.506251     0.371845    -3.018380
 H    -2.385608     0.277989    -3.668589
 H    -1.197070     1.422118    -3.021066
 H    -0.701145    -0.224862    -3.459389
 H     0.525288     2.614715     3.012674
 H     1.212071     0.272442    -2.132404
 O     1.814380    -1.695213    -0.366592
 O     0.592881    -0.896195     1.910217
 C     2.531081    -1.217653     0.504720
 C     2.018515    -0.817150     1.874670
 H     2.255947     0.247065     2.013615
 C     2.636886    -1.649328     2.976596
 H     2.246256    -1.329720     3.946567
 H     2.404859    -2.711204     2.831571
 H     3.723517    -1.528187     2.979697
 O     3.812207    -0.970724     0.361120
 H     0.324951    -1.829454     1.948480
 H     4.091392    -1.177009    -0.586806
 O     4.432568    -1.343371    -2.166485
 H     3.610364    -1.686030    -2.541826
 H     5.066015    -2.063839    -2.279789
   56
(IX)-S-DFT   scf done: -1218.463487
Ir    -0.297006    -0.317070    -0.083949
 C    -0.943645    -2.381970    -0.517350
 C    -0.814213    -1.523522     1.631754
 C    -0.894892     1.695788    -0.162334
 C    -0.334371    -1.330116     3.022888
 H    -0.833728    -0.493211     3.518998
 H    -0.536363    -2.238292     3.605930
 H     0.748021    -1.159936     3.051571
 N    -0.821134     2.614974     0.831064
 C    -0.188257    -2.426955     0.674778
 C    -1.991820    -0.966222     1.034043
 C    -2.052110    -1.452173    -0.330140
 N    -1.508141     2.338102    -1.186251
 C    -1.819462     3.640035    -0.833536
 H    -2.314904     4.311203    -1.520724
 C    -0.244777     2.407157     2.148053
 H    -0.918800     2.812825     2.907135
 H    -0.109104     1.337372     2.312289
 C    -1.387766     3.813733     0.435855
 H    -1.425526     4.668390     1.096644
 C    -1.797096     1.786914    -2.499906
 H    -1.578649     0.718397    -2.495707
 H    -1.180717     2.280311    -3.257272
 C     1.035558    -3.226479     0.940123
 H     1.751940    -2.675818     1.560251
 H     0.775058    -4.142850     1.485824
 H     1.537433    -3.521642     0.013551
 C    -3.006396    -0.100792     1.690035
 H    -3.820356    -0.722593     2.083411
 H    -2.580647     0.462585     2.526205
 H    -3.444617     0.610847     0.982023
 C    -0.638795    -3.073064    -1.794950
 H     0.427543    -3.305447    -1.884522
 H    -1.199491    -4.014038    -1.858252
 H    -0.930711    -2.457935    -2.653286
 C    -3.166009    -1.226963    -1.286771
 H    -3.932148    -2.001969    -1.152375
 H    -3.643508    -0.254746    -1.126047
 H    -2.822872    -1.276765    -2.325352
 H     0.725058     2.909363     2.224898
 H    -2.852088     1.944022    -2.739726
 O     3.219780    -1.005291    -1.037007
 O     1.969312     0.388280     0.930168
 C     3.693547     0.073719    -0.716477
 C     3.056025     1.018704     0.281999
 H     2.620823     1.846199    -0.300217
 C     4.053010     1.560667     1.288097
 H     3.531079     2.214107     1.993161
 H     4.518685     0.739953     1.845978
 H     4.839241     2.137402     0.794254
 O     4.818710     0.554375    -1.222342
 H     2.276132    -0.433985     1.343483
 H     5.165108    -0.079585    -1.876735
 O     0.786469    -0.012259    -2.073092
 H     1.603533    -0.514611    -1.884303
 H     1.073587     0.911736    -2.139488
   46
(X)-S-DFT   scf done:  -876.165084
Ir     0.442795     0.103046     0.044459
 C     2.651353     0.094934    -0.259446
 C     1.541105    -1.173045     1.352803
 C    -1.509115    -0.646239    -0.000300
 C     1.145712    -1.700994     2.683788
 H     0.249712    -2.326601     2.618530
 H     1.957046    -2.317512     3.092450
 H     0.952882    -0.892711     3.397274
 N    -2.350076    -0.835873     1.044344
 C     2.398918    -0.015781     1.125740
 C     1.345419    -1.827575     0.081962
 C     1.986056    -1.019111    -0.923007
 N    -2.164521    -1.145321    -1.075187
 C    -3.399497    -1.649153    -0.706052
 H    -4.070102    -2.094582    -1.427178
 C    -2.116539    -0.427357     2.419539
 H    -2.309329    -1.266750     3.092489
 H    -1.078975    -0.106703     2.525610
 C    -3.516706    -1.453711     0.626634
 H    -4.311816    -1.690486     1.319549
 C    -1.668710    -1.154699    -2.441089
 H    -0.628602    -0.825474    -2.435757
 H    -2.262848    -0.478295    -3.062677
 C     2.819691     0.920445     2.196559
 H     2.013202     1.073449     2.922292
 H     3.673672     0.498234     2.741416
 H     3.118607     1.892689     1.794629
 C     0.655424    -3.124758    -0.132082
 H     1.379049    -3.941855    -0.019148
 H    -0.142367    -3.282596     0.601071
 H     0.224125    -3.196610    -1.135007
 C     3.437704     1.142541    -0.961303
 H     3.530847     2.049877    -0.356842
 H     4.448790     0.777585    -1.182138
 H     2.972024     1.412686    -1.915449
 C     2.082568    -1.306445    -2.374864
 H     3.094067    -1.667094    -2.604126
 H     1.370821    -2.074856    -2.689954
 H     1.914292    -0.404194    -2.973428
 H    -2.779522     0.402532     2.682268
 H    -1.729496    -2.165876    -2.852974
 O    -0.076374     1.662485    -1.713834
 H     0.308171     2.467877    -1.338330
 H    -1.034090     1.801382    -1.666260
 H     0.061925     1.887742     1.104049
 H    -0.669338     1.652278     1.043802
   55
(XI)-S-DFT   scf done: -1143.232368
Ir    -0.122697    -0.249938    -0.109258
 C     0.700682    -2.319345    -0.071731
 C     0.448649    -0.995438     1.818604
 C    -1.782320     1.016877    -0.204079
 C     0.822344    -0.209962     3.021816
 H    -0.031780     0.328137     3.443229
 H     1.208127    -0.890066     3.792961
 H     1.615950     0.513256     2.799657
 N    -2.060716     2.063297     0.608388
 C     1.412987    -1.566975     0.881266
 C    -0.861528    -1.460081     1.464018
 C    -0.724334    -2.221518     0.238245
 N    -2.830900     0.944197    -1.057685
 C    -3.760930     1.929400    -0.774188
 H    -4.669750     2.031115    -1.350490
 C    -1.228948     2.528696     1.705105
 H    -1.757398     2.413864     2.656092
 H    -0.309164     1.939766     1.723415
 C    -3.276478     2.633425     0.274254
 H    -3.670208     3.483843     0.812984
 C    -2.978884    -0.002007    -2.151894
 H    -2.970475     0.528549    -3.108274
 H    -3.924066    -0.542112    -2.050633
 C     2.882224    -1.385857     0.983280
 H     3.147289    -0.347694     1.215320
 H     3.267140    -2.004095     1.805012
 H     3.399263    -1.681242     0.066294
 C    -2.122719    -1.249413     2.220442
 H    -2.298080    -2.102948     2.887005
 H    -2.079101    -0.345858     2.836520
 H    -2.984003    -1.168984     1.549029
 C     1.239876    -3.029944    -1.257635
 H     2.276010    -2.748884    -1.466537
 H     1.204991    -4.114065    -1.090974
 H     0.636829    -2.820382    -2.148884
 C    -1.807082    -2.948314    -0.468755
 H    -1.874286    -3.974922    -0.084452
 H    -2.778991    -2.467734    -0.314569
 H    -1.613540    -3.008089    -1.545215
 H    -0.979150     3.583255     1.559602
 H    -2.148934    -0.708710    -2.122453
 O     2.929623     0.207582    -1.890846
 O     1.761946     2.040223    -0.141316
 C     3.623522     1.062001    -1.368860
 C     3.116652     2.190014    -0.513767
 H     3.162818     3.068891    -1.179285
 C     4.029288     2.437339     0.673614
 H     3.711947     3.340102     1.202521
 H     3.998314     1.594352     1.375451
 H     5.065449     2.572855     0.346810
 H     1.715763     1.398376     0.588106
 O     0.207567     0.183008    -2.355447
 H     1.183855     0.282020    -2.281956
 H    -0.127428     1.072400    -2.542509
 H     4.720519     1.067903    -1.533348











