31
3-is1, relG = 0 kcal mol/mol (G = -1748.20077112 a.u.) 
Ru       5.245333000      6.897306000      8.778825000
H        6.685073000      5.998722000      8.251957000
Ru       7.282536000      8.743663000      9.796121000
H        6.147553000      8.384430000      8.496834000
Ru       7.898801000      5.879915000      9.535043000
H        8.373923000      7.529755000      9.115744000
C        7.365258000      6.963685000     12.811951000
C        4.731359000      7.937944000     12.114061000
C        5.355879000      5.125773000     11.785182000
C        3.774995000      7.960041000      9.285840000
C        4.267699000      5.291285000      8.989921000
C        4.949382000      7.045101000      6.898336000
C        6.087221000     10.059360000     10.440046000
C        8.051999000      9.839383000      8.435374000
C        8.582956000      9.141819000     11.108518000
C        7.348746000      4.093699000      9.813892000
C        9.247830000      5.808971000     10.857313000
C        9.085119000      5.449802000      8.105668000
Ir       6.110436000      6.834789000     11.375572000
O        8.084365000      7.027622000     13.691228000
O        3.912461000      8.563331000     12.595689000
O        4.902356000      4.118976000     12.059874000
O        2.891965000      8.622927000      9.555598000
O        3.656374000      4.338180000      9.080718000
O        4.749744000      7.150933000      5.785946000
O        5.378603000     10.867441000     10.808396000
O        8.504723000     10.509476000      7.638675000
O        9.383867000      9.396739000     11.872749000
O        7.023043000      3.011283000      9.927598000
O       10.085794000      5.751154000     11.622073000
O        9.814671000      5.172498000      7.281223000
31
3-is2, relG = 20.8 kcal mol/mol (G = -1748.16757533 a.u.) 
Ru       5.207700000      6.923346000      8.890816000
H        6.498428000      5.821577000      8.509329000
Ru       7.354303000      8.659085000      9.879601000
H        6.231338000      8.288825000      8.563240000
Ru       7.870329000      5.824707000      9.637712000
H        7.765681000      7.168222000     10.768803000
C        7.054703000      7.066745000     13.138155000
C        4.514672000      7.851701000     12.016755000
C        5.551487000      4.981670000     11.761950000
C        3.811884000      8.181331000      9.153495000
C        4.079357000      5.434165000      9.206342000
C        5.032694000      6.909398000      6.992846000
C        6.171666000     10.044166000     10.382597000
C        8.247448000      9.403061000      8.372789000
C        8.685803000      9.241828000     11.085394000
C        7.529519000      3.947879000      9.582180000
C        9.409449000      5.582785000     10.695349000
C        8.876200000      6.120020000      8.063220000
Ir       6.032016000      6.814296000     11.522541000
O        7.660724000      7.244796000     14.080841000
O        3.594512000      8.431741000     12.352988000
O        5.257234000      3.902009000     11.970814000
O        2.985014000      8.952619000      9.248538000
O        3.394025000      4.543986000      9.370054000
O        4.924850000      6.870362000      5.864396000
O        5.454182000     10.870969000     10.691429000
O        8.753979000      9.888996000      7.478762000
O        9.481172000      9.601954000     11.812476000
O        7.356105000      2.825844000      9.531396000
O       10.341191000      5.422627000     11.325719000
O        9.476779000      6.275324000      7.110280000
31
3-is3, relG = 4.9 kcal mol/mol (G = -1748.19298689 a.u.) 
Ru       5.280833000      6.941220000      8.790660000
H        6.457634000      5.644612000      8.643179000
Ru       7.132830000      8.626495000      9.928310000
H        4.782558000      6.308474000     10.401312000
Ru       7.842195000      5.804394000      9.718179000
H        8.277156000      7.438379000      9.259581000
C        7.504451000      7.216689000     12.661782000
C        4.704263000      7.861264000     12.425269000
C        5.553575000      5.012701000     12.375426000
C        4.033077000      8.350972000      8.893857000
C        4.037788000      5.601463000      8.194860000
C        5.864445000      7.486120000      7.093657000
C        5.911038000      9.917935000     10.540902000
C        7.504300000      9.580036000      8.352204000
C        8.606339000      9.371132000     10.870776000
C        7.355389000      4.030155000     10.180400000
C        9.381180000      5.797052000     10.825430000
C        8.836234000      5.378798000      8.151897000
Ir       6.030480000      6.726199000     11.592237000
O        8.350454000      7.474355000     13.380157000
O        3.916514000      8.513590000     12.914675000
O        5.289056000      4.041187000     12.898327000
O        3.249690000      9.175528000      8.926943000
O        3.278433000      4.849647000      7.810523000
O        6.222284000      7.762673000      6.049562000
O        5.207041000     10.728614000     10.919857000
O        7.738486000     10.194010000      7.422776000
O        9.504689000      9.841079000     11.385689000
O        7.067536000      2.960809000     10.430787000
O       10.327804000      5.768907000     11.451355000
O        9.425930000      5.115033000      7.219464000
30
2-DFT (G = -1747.73971484 a.u.)
Ir      10.280045000      7.469313000     13.222209000
Ru       9.450870000      9.695589000     14.611214000
H        7.721825000      9.081640000     14.463662000
Ru       7.551872000      7.876361000     13.224055000
C       12.157521000      7.565628000     13.222804000
C       10.145422000      5.593075000     13.221507000
C       10.095942000      7.947664000     15.388010000
C       11.077106000     10.542738000     14.902327000
C        8.675964000     10.511824000     16.105675000
C        8.828058000     11.164092000     13.222538000
C        5.737216000      8.441707000     13.222439000
C        7.450306000      6.583057000     11.841614000
O       13.299727000      7.609050000     13.223260000
O       10.041878000      4.452954000     13.221245000
O       10.342366000      7.330752000     16.339081000
O       12.074829000     11.070992000     15.084280000
O        8.193998000     11.009996000     17.016132000
O        8.385547000     12.239039000     13.222604000
O        4.637152000      8.744090000     13.215290000
O        7.353221000      5.806762000     11.012583000
Ru       9.449826000      9.695344000     11.833874000
H        7.720651000      9.082026000     11.984902000
C       10.095417000      7.947857000     11.056452000
C       11.076285000     10.541965000     11.542823000
C        8.674691000     10.511081000     10.339151000
C        7.451218000      6.581758000     14.605688000
O       10.342281000      7.331403000     10.105214000
O       12.074481000     11.069721000     11.362045000
O        8.192984000     11.008916000      9.428380000
O        7.354567000      5.804612000     15.433942000
29
4-is1, relG = 2.9 kcal mol/mol (G = -1747.13378545 a.u.)  
Ir       0.116659000     13.913901000     13.249848000
Ru      -0.594493000     15.356797000     10.926952000
C       -1.634818000     13.922183000     13.983021000
C       -2.257907000     14.072058000     11.070458000
C       -1.317114000     16.733393000     11.906512000
C       -0.974405000     16.224169000      9.342869000
O       -2.664288000     13.908495000     14.498675000
O       -3.418227000     14.148108000     11.182017000
O       -1.786537000     17.600356000     12.501948000
O       -1.232716000     16.802575000      8.377957000
Ru      -0.771952000     12.569619000     10.943325000
C        0.989102000     12.388354000     13.963161000
C        1.162348000     11.769528000     11.058890000
C       -1.595137000     11.302933000     11.987425000
C       -1.302228000     11.750517000      9.377354000
O        1.512348000     11.494869000     14.466807000
O        1.678797000     10.724444000     11.139371000
O       -2.107983000     10.493453000     12.626404000
O       -1.642979000     11.211069000      8.415277000
Ru       1.729201000     13.805260000     10.943950000
C        1.009597000     15.407612000     14.003524000
C        1.440339000     15.886245000     11.099282000
C        3.268881000     13.678262000     11.938500000
C        2.670683000     13.757048000      9.358410000
O        1.530920000     16.282082000     14.541254000
O        2.080711000     16.855141000     11.227854000
O        4.244408000     13.595028000     12.545041000
O        3.278244000     13.733798000      8.377105000
H        0.115956000     13.905111000      9.928445000
29
4-is2, relG = 0.0 kcal mol/mol (G = -1747.13838290 a.u.) 
Ir      10.476729000      7.458705000     13.071367000
Ru       9.436249000      9.584279000     14.510054000
Ru       7.737311000      7.820506000     13.180014000
C       12.350976000      7.551900000     13.106563000
C       10.174533000      5.616723000     13.126199000
C       10.204598000      7.923991000     15.291098000
C       10.837084000     10.620157000     15.136142000
C        8.225485000     10.074342000     15.822839000
C        8.750222000     11.031191000     13.179235000
C        6.239873000      8.878388000     13.545344000
C        7.159391000      6.494094000     11.968523000
O       13.502501000      7.557722000     13.132604000
O       10.003673000      4.477377000     13.160620000
O       10.516406000      7.304066000     16.227354000
O       11.702154000     11.254145000     15.560818000
O        7.478519000     10.395474000     16.640292000
O        8.235268000     12.080945000     13.168417000
O        5.291070000      9.496715000     13.753516000
O        6.720727000      5.687304000     11.273262000
Ru       9.521132000      9.674035000     11.735891000
H        7.876218000      8.841922000     11.768879000
C       10.233520000      7.898240000     10.994170000
C       11.094170000     10.604301000     11.491669000
C        8.730707000     10.460601000     10.253987000
C        7.568126000      6.807059000     14.748324000
O       10.451344000      7.312045000     10.007972000
O       12.067131000     11.196897000     11.327581000
O        8.234825000     10.950863000      9.335508000
O        7.391500000      6.175378000     15.693098000
29
4-is3, relG = 7.5 kcal mol/mol (G = -1747.12637737 a.u.) 
Ir       7.725466000     11.728429000     11.295168000
Ru       6.986602000     14.478110000     11.376301000
Ru       5.388052000     12.416438000     12.627269000
H        5.709383000     11.216378000     11.204371000
Ru       5.481002000     12.548330000      9.852703000
C        5.394821000     15.478992000     11.455019000
C        7.724614000     15.349068000      9.882501000
C        7.711028000     15.270636000     12.915419000
C        4.440534000     11.051617000     13.426115000
C        4.918527000     13.639709000     13.927616000
C        4.456487000     11.387953000      8.846533000
C        5.286231000     13.898507000      8.616754000
C        8.978355000     10.385009000     11.318650000
C        8.851841000     13.336181000     11.357096000
C        3.958362000     13.065070000     11.200350000
C        7.257436000     11.889002000     13.382555000
C        7.391218000     11.960406000      9.202975000
O        4.492736000     16.190125000     11.516027000
O        8.190568000     15.968255000      9.030482000
O        8.168305000     15.843830000     13.804135000
O        3.876561000     10.199867000     13.963288000
O        4.576322000     14.374999000     14.744414000
O        3.806769000     10.705347000      8.179903000
O        5.128227000     14.704934000      7.809634000
O        9.788607000      9.559471000     11.338280000
O        9.995693000     13.599431000     11.384695000
O        2.857905000     13.454089000     11.190339000
O        7.823682000     11.765356000     14.394338000
O        8.003835000     11.840547000      8.218209000
29
6-is1, relG = 1.6 kcal mol/mol (G = -1753.31046639 a.u.) 
Rh       7.702295000     11.724490000     11.290978000
Ru       7.001888000     14.469882000     11.378814000
Ru       5.390320000     12.418506000     12.629221000
H        5.720844000     11.244543000     11.206388000
Ru       5.480457000     12.549503000      9.855897000
C        5.404979000     15.468434000     11.434326000
C        7.739353000     15.346030000      9.889421000
C        7.708794000     15.277230000     12.917480000
C        4.443819000     11.049917000     13.422054000
C        4.913255000     13.643609000     13.928277000
C        4.453663000     11.385623000      8.858763000
C        5.268537000     13.895061000      8.615060000
C        8.982816000     10.396151000     11.302433000
C        8.827505000     13.326081000     11.375937000
C        3.964965000     13.068555000     11.208580000
C        7.247410000     11.887393000     13.374100000
C        7.379470000     11.968515000      9.211629000
O        4.504731000     16.182656000     11.480532000
O        8.203672000     15.972477000      9.041403000
O        8.156140000     15.863654000     13.803035000
O        3.880727000     10.195140000     13.955755000
O        4.568933000     14.381009000     14.742679000
O        3.802677000     10.700286000      8.195749000
O        5.107239000     14.700959000      7.807849000
O        9.803132000      9.586377000     11.311409000
O        9.978802000     13.538986000     11.416229000
O        2.861468000     13.453746000     11.196743000
O        7.848852000     11.758630000     14.362368000
O        8.022425000     11.852645000      8.248031000
29
6-is2, relG = 0.0 kcal mol/mol (G = -1753.31295290 a.u.) 
Rh      10.484901000      7.471512000     13.083465000
Ru       9.418256000      9.593909000     14.504509000
Ru       7.772225000      7.786489000     13.174979000
C       12.356211000      7.471668000     13.121797000
C       10.047034000      5.665078000     13.084781000
C       10.241546000      7.945962000     15.269334000
C       10.785087000     10.677780000     15.119195000
C        8.217616000     10.072464000     15.829414000
C        8.724333000     11.020114000     13.164881000
C        6.301221000      8.860918000     13.557840000
C        7.154965000      6.454625000     11.984595000
O       13.504577000      7.412798000     13.147331000
O        9.862522000      4.527912000     13.078196000
O       10.586847000      7.324585000     16.190879000
O       11.626029000     11.350361000     15.533420000
O        7.474467000     10.390082000     16.652467000
O        8.200700000     12.067219000     13.151106000
O        5.362901000      9.491622000     13.776446000
O        6.683287000      5.645201000     11.314626000
Ru       9.522525000      9.673031000     11.731977000
H        7.904342000      8.802733000     11.751301000
C       10.277820000      7.935590000     10.991983000
C       11.090357000     10.623857000     11.523177000
C        8.734380000     10.466298000     10.251246000
C        7.602281000      6.796348000     14.758091000
O       10.543144000      7.330398000     10.032775000
O       12.062626000     11.223530000     11.381474000
O        8.240098000     10.970784000      9.339202000
O        7.429145000      6.176494000     15.710851000
29
6-is3, relG = 5.1 kcal mol/mol (G = -1753.30475285 a.u.) 
Rh       0.161934000     13.913178000     13.221227000
Ru      -0.596837000     15.349883000     10.909235000
C       -1.557837000     13.893886000     13.991303000
C       -2.257575000     14.075667000     11.071550000
C       -1.327840000     16.724176000     11.885678000
C       -0.967173000     16.236466000      9.337916000
O       -2.558735000     13.858885000     14.556204000
O       -3.418550000     14.151713000     11.183844000
O       -1.812349000     17.583658000     12.479920000
O       -1.202878000     16.820900000      8.370519000
Ru      -0.775132000     12.578660000     10.930243000
C        1.003511000     12.387974000     13.972565000
C        1.160819000     11.779273000     11.070214000
C       -1.614188000     11.322445000     11.974227000
C       -1.309086000     11.746323000      9.376130000
O        1.474084000     11.501882000     14.532758000
O        1.670435000     10.732318000     11.175828000
O       -2.140935000     10.523867000     12.615572000
O       -1.646436000     11.210190000      8.410668000
Ru       1.722460000     13.804140000     10.906904000
C        1.002761000     15.423129000     14.005208000
C        1.441043000     15.870532000     11.105805000
C        3.249771000     13.678997000     11.920940000
C        2.676685000     13.754931000      9.329374000
O        1.459062000     16.294165000     14.600009000
O        2.075436000     16.841382000     11.254883000
O        4.212666000     13.600316000     12.548037000
O        3.292498000     13.730284000      8.352700000
H        0.109799000     13.903187000      9.892174000
28
5-DFT (G = -4175.25814523 a.u.)
Ir       2.917265000      9.882397000     10.752519000
Ir       3.340882000      8.522503000      4.233468000
Ru       0.900365000      8.789288000      8.920915000
Ru       1.096431000      8.133846000      6.039756000
Cl       2.581812000      7.306694000      7.853697000
Cl       1.513608000     10.358489000      7.082080000
Cl       1.722846000     11.892103000     11.113828000
Cl       1.898282000      8.929764000     12.672307000
Cl       4.005610000      6.254055000      4.269796000
Cl       2.065026000      8.108859000      2.278329000
C       -0.302120000      8.027476000      7.491356000
C        0.380690000      7.504476000     10.137135000
C       -0.419004000      9.921983000      9.541813000
C        0.782231000      6.410778000      5.461767000
C       -0.109523000      8.771260000      4.801992000
C        3.905621000      8.335527000     10.597659000
C        3.777458000     10.724909000      9.354669000
C        4.420208000      8.827851000      5.699915000
C        2.861758000     10.293173000      4.075313000
O       -1.424459000      7.652983000      7.499898000
O        0.012940000      6.672248000     10.825699000
O       -1.286247000     10.583339000      9.874445000
O        0.541495000      5.342195000      5.145674000
O       -0.896652000      9.168670000      4.076476000
O        4.552592000      7.394615000     10.570466000
O        4.362325000     11.295963000      8.559260000
O        5.146464000      9.029460000      6.555156000
O        2.587417000     11.392009000      3.921784000



