66
[Ru(C5Me5)(O2H---BF4){P(OMe)3}2]+ wB97X
Ru      -0.164829000     -0.495018000      0.255885000
C       -0.706255000     -2.189688000      1.514507000
C       -1.151596000     -0.977216000      2.142986000
C        0.027217000     -0.226626000      2.510628000
C        1.185106000     -0.953825000      2.081926000
C        0.740685000     -2.150803000      1.451790000
C        1.624942000     -3.223760000      0.911693000
H        1.111876000     -3.819702000      0.146223000
H        1.914419000     -3.895629000      1.735381000
H        2.538539000     -2.798943000      0.475066000
C        2.606451000     -0.577396000      2.342872000
H        3.223615000     -0.644037000      1.437784000
H        3.023887000     -1.270982000      3.090060000
H        2.686044000      0.440977000      2.744723000
C       -1.541818000     -3.378238000      1.167857000
H       -2.594332000     -3.113380000      1.019663000
H       -1.473592000     -4.096688000      2.000187000
H       -1.176738000     -3.881106000      0.262133000
C       -2.551768000     -0.655327000      2.561135000
H       -3.287178000     -1.171608000      1.930671000
H       -2.746313000      0.423194000      2.497078000
H       -2.700092000     -0.979169000      3.602942000
C        0.057985000      0.958661000      3.422228000
H       -0.925394000      1.434171000      3.506919000
H        0.796567000      1.709132000      3.111705000
H        0.347421000      0.592722000      4.420222000
P       -0.420805000      1.838138000      0.288914000
P       -2.080942000     -0.444682000     -1.048115000
O       -0.714152000      2.323187000     -1.208116000
O       -1.546304000      2.384203000      1.265438000
O        0.853791000      2.687869000      0.762580000
O       -2.041763000      0.033930000     -2.568552000
O       -2.762358000     -1.898743000     -1.146669000
O       -3.241373000      0.424620000     -0.392272000
C       -2.510397000     -2.830464000     -2.202713000
H       -1.465724000     -3.175338000     -2.179845000
H       -2.729389000     -2.370105000     -3.176591000
H       -3.183095000     -3.680033000     -2.036888000
C       -4.545047000      0.535247000     -0.981172000
H       -4.474303000      1.035434000     -1.956787000
H       -5.147661000      1.138144000     -0.293052000
H       -4.992272000     -0.461596000     -1.098513000
C       -0.947497000      0.203263000     -3.476869000
H       -0.522044000     -0.773274000     -3.744372000
H       -0.175044000      0.841539000     -3.032075000
H       -1.365859000      0.686387000     -4.367316000
C       -0.871682000      3.696575000     -1.598338000
H       -1.917328000      4.000396000     -1.451594000
H       -0.615967000      3.755497000     -2.662566000
H       -0.198211000      4.347583000     -1.022091000
C       -1.665790000      3.725405000      1.772228000
H       -0.673398000      4.158959000      1.952679000
H       -2.221171000      3.653445000      2.714663000
H       -2.230477000      4.341481000      1.059448000
C        2.130394000      2.636614000      0.098038000
H        2.012922000      2.431529000     -0.975433000
H        2.595960000      3.619137000      0.237400000
H        2.764342000      1.860765000      0.549091000
O        1.157824000     -0.411134000     -1.396618000
O        0.379152000     -1.562123000     -1.363251000
H        2.101717000     -0.705527000     -1.165188000
B        4.402699000     -0.016752000     -1.066422000
F        3.476009000     -1.130826000     -0.767858000
F        5.505253000     -0.538368000     -1.702228000
F        4.724722000      0.579312000      0.148527000
F        3.682834000      0.858804000     -1.878844000
66
[Ru(C5Me5)(O2H---BF4){P(OMe)3}2]+ EDF2
Ru       0.171000000      0.509000000      0.197000000
C        0.729000000      2.329000000      1.364000000
C        1.067000000      1.165000000      2.134000000
C       -0.172000000      0.526000000      2.507000000
C       -1.263000000      1.280000000      1.961000000
C       -0.712000000      2.371000000      1.231000000
C       -1.501000000      3.425000000      0.541000000
H       -0.907000000      3.951000000     -0.205000000
H       -1.845000000      4.161000000      1.276000000
H       -2.378000000      3.001000000      0.051000000
C       -2.710000000      1.046000000      2.211000000
H       -3.295000000      1.008000000      1.291000000
H       -3.106000000      1.865000000      2.822000000
H       -2.879000000      0.119000000      2.758000000
C        1.648000000      3.425000000      0.952000000
H        2.689000000      3.109000000      0.937000000
H        1.551000000      4.249000000      1.667000000
H        1.395000000      3.818000000     -0.033000000
C        2.411000000      0.804000000      2.669000000
H        3.211000000      1.257000000      2.085000000
H        2.558000000     -0.276000000      2.654000000
H        2.505000000      1.153000000      3.702000000
C       -0.301000000     -0.565000000      3.513000000
H        0.605000000     -1.164000000      3.577000000
H       -1.142000000     -1.225000000      3.307000000
H       -0.470000000     -0.105000000      4.494000000
P        0.192000000     -1.837000000      0.458000000
P        2.160000000      0.214000000     -0.992000000
O        0.326000000     -2.470000000     -1.011000000
O        1.365000000     -2.361000000      1.408000000
O       -1.070000000     -2.570000000      1.122000000
O        2.184000000     -0.485000000     -2.428000000
O        2.900000000      1.627000000     -1.227000000
O        3.252000000     -0.603000000     -0.167000000
C        2.813000000      2.389000000     -2.445000000
H        1.788000000      2.716000000     -2.621000000
H        3.169000000      1.796000000     -3.289000000
H        3.461000000      3.252000000     -2.305000000
C        4.585000000     -0.825000000     -0.678000000
H        4.540000000     -1.422000000     -1.590000000
H        5.117000000     -1.367000000      0.101000000
H        5.077000000      0.129000000     -0.873000000
C        1.146000000     -0.586000000     -3.425000000
H        0.852000000      0.403000000     -3.772000000
H        0.286000000     -1.108000000     -3.014000000
H        1.588000000     -1.156000000     -4.240000000
C        0.139000000     -3.868000000     -1.325000000
H       -0.358000000     -3.908000000     -2.293000000
H       -0.479000000     -4.362000000     -0.575000000
H        1.117000000     -4.347000000     -1.389000000
C        1.464000000     -3.714000000      1.906000000
H        0.511000000     -4.040000000      2.323000000
H        2.227000000     -3.692000000      2.681000000
H        1.780000000     -4.384000000      1.105000000
C       -2.418000000     -2.475000000      0.585000000
H       -2.423000000     -2.537000000     -0.502000000
H       -2.964000000     -3.310000000      1.020000000
H       -2.875000000     -1.534000000      0.879000000
O       -1.006000000      0.364000000     -1.561000000
O       -0.150000000      1.475000000     -1.562000000
H       -1.980000000      0.762000000     -1.370000000
B       -4.129000000      0.060000000     -1.249000000
F       -3.161000000      1.230000000     -1.036000000
F       -5.127000000      0.499000000     -2.035000000
F       -4.512000000     -0.306000000      0.028000000
F       -3.318000000     -0.908000000     -1.831000000
66
[Ru(C5Me5)(O2H---BF4){P(OMe)3}2]+ triplet wB97X
Ru      -0.293905000     -0.500326000      0.267712000
C       -0.898778000     -2.493274000      1.040174000
C       -1.609602000     -1.451242000      1.751579000
C       -0.644903000     -0.669253000      2.468994000
C        0.658609000     -1.203176000      2.193250000
C        0.500292000     -2.310579000      1.289220000
C        1.609954000     -3.167869000      0.771338000
H        1.304912000     -3.714431000     -0.130802000
H        1.886120000     -3.907189000      1.539500000
H        2.499224000     -2.566652000      0.535354000
C        1.944079000     -0.726922000      2.781876000
H        2.779728000     -0.860729000      2.082183000
H        2.159326000     -1.309192000      3.693013000
H        1.883113000      0.332098000      3.068597000
C       -1.508491000     -3.662677000      0.336495000
H       -2.538343000     -3.454001000      0.024822000
H       -1.524080000     -4.520384000      1.027653000
H       -0.923787000     -3.957305000     -0.546011000
C       -3.093899000     -1.343952000      1.908028000
H       -3.622624000     -1.766448000      1.043752000
H       -3.407604000     -0.298764000      2.026788000
H       -3.397622000     -1.903094000      2.807105000
C       -0.948893000      0.379102000      3.490962000
H       -1.918538000      0.856575000      3.306440000
H       -0.173199000      1.156522000      3.523921000
H       -0.983565000     -0.104842000      4.479839000
P       -0.300477000      1.835326000      0.427356000
P       -2.105330000     -0.227735000     -1.173217000
O       -0.345311000      2.551313000     -1.011130000
O       -1.463674000      2.444801000      1.330932000
O        0.996833000      2.440313000      1.171881000
O       -1.936504000      0.381317000     -2.646240000
O       -2.963720000     -1.568005000     -1.459363000
O       -3.205477000      0.713181000     -0.502432000
C       -2.792793000     -2.378382000     -2.623694000
H       -1.775959000     -2.798850000     -2.671578000
H       -2.994976000     -1.793175000     -3.531753000
H       -3.517106000     -3.197812000     -2.545087000
C       -4.471328000      0.974393000     -1.122151000
H       -4.322911000      1.484397000     -2.084169000
H       -5.026660000      1.623927000     -0.436484000
H       -5.018154000      0.033615000     -1.275172000
C       -0.766578000      0.532334000     -3.453773000
H       -0.271093000     -0.436097000     -3.615898000
H       -0.073788000      1.246372000     -2.990334000
H       -1.111346000      0.924438000     -4.417711000
C       -0.324255000      3.972802000     -1.195087000
H       -1.339820000      4.378150000     -1.081637000
H        0.032177000      4.158708000     -2.215024000
H        0.358097000      4.452055000     -0.477162000
C       -1.438083000      3.685268000      2.050791000
H       -0.448678000      3.855414000      2.495266000
H       -2.194509000      3.602835000      2.840390000
H       -1.699581000      4.516253000      1.380807000
C        2.338441000      2.320869000      0.673178000
H        2.400470000      2.678216000     -0.365122000
H        2.964141000      2.950939000      1.315580000
H        2.691513000      1.281355000      0.721394000
O        1.757255000      0.221105000     -1.567101000
O        1.048480000     -0.839885000     -1.326223000
H        2.667685000     -0.105638000     -1.922450000
B        4.709089000     -0.244875000     -0.805333000
F        4.058137000     -0.472251000     -2.098185000
F        5.916272000     -0.898865000     -0.796660000
F        3.825634000     -0.776185000      0.162383000
F        4.833869000      1.123944000     -0.629810000
66
[Ru(C5Me5)(O2H---BF4){P(OMe)3}2]+ transition state EDF2
Ru      -0.003000000      0.362000000      0.474000000
C        0.572000000      2.042000000      1.855000000
C        0.862000000      0.801000000      2.516000000
C       -0.386000000      0.114000000      2.681000000
C       -1.451000000      0.982000000      2.213000000
C       -0.856000000      2.140000000      1.647000000
C       -1.593000000      3.293000000      1.055000000
H       -0.945000000      3.894000000      0.416000000
H       -1.976000000      3.947000000      1.846000000
H       -2.439000000      2.952000000      0.457000000
C       -2.905000000      0.728000000      2.338000000
H       -3.411000000      0.719000000      1.369000000
H       -3.358000000      1.528000000      2.935000000
H       -3.110000000     -0.220000000      2.835000000
C        1.551000000      3.125000000      1.569000000
H        2.574000000      2.755000000      1.508000000
H        1.509000000      3.857000000      2.383000000
H        1.319000000      3.651000000      0.643000000
C        2.184000000      0.344000000      3.023000000
H        3.005000000      0.802000000      2.474000000
H        2.288000000     -0.738000000      2.930000000
H        2.293000000      0.609000000      4.081000000
C       -0.590000000     -1.147000000      3.452000000
H        0.316000000     -1.750000000      3.474000000
H       -1.389000000     -1.755000000      3.029000000
H       -0.859000000     -0.902000000      4.485000000
P        0.376000000     -1.937000000      0.201000000
P        1.923000000      0.694000000     -1.146000000
O        0.645000000     -2.375000000     -1.320000000
O        1.516000000     -2.523000000      1.165000000
O       -0.881000000     -2.838000000      0.669000000
O        1.984000000     -0.109000000     -2.511000000
O        2.784000000      2.054000000     -1.268000000
O        2.993000000     -0.128000000     -0.259000000
C        2.597000000      3.028000000     -2.315000000
H        1.679000000      3.594000000     -2.156000000
H        2.575000000      2.539000000     -3.290000000
H        3.459000000      3.690000000     -2.259000000
C        4.363000000     -0.293000000     -0.704000000
H        4.385000000     -0.819000000     -1.658000000
H        4.845000000     -0.893000000      0.066000000
H        4.853000000      0.677000000     -0.789000000
C        1.017000000     -0.098000000     -3.583000000
H        0.652000000      0.909000000     -3.778000000
H        0.184000000     -0.745000000     -3.317000000
H        1.547000000     -0.483000000     -4.452000000
C        0.609000000     -3.729000000     -1.813000000
H        1.631000000     -4.106000000     -1.890000000
H        0.156000000     -3.695000000     -2.802000000
H        0.016000000     -4.374000000     -1.163000000
C        1.666000000     -3.923000000      1.481000000
H        0.715000000     -4.347000000      1.804000000
H        2.394000000     -3.971000000      2.290000000
H        2.051000000     -4.468000000      0.618000000
C       -2.179000000     -2.742000000      0.028000000
H       -2.083000000     -2.607000000     -1.048000000
H       -2.687000000     -3.679000000      0.250000000
H       -2.746000000     -1.903000000      0.429000000
O       -0.908000000      0.286000000     -1.308000000
O        0.455000000      1.526000000     -1.280000000
H       -1.729000000      0.937000000     -1.359000000
B       -3.821000000      0.254000000     -1.504000000
F       -2.991000000      1.474000000     -1.248000000
F       -4.839000000      0.579000000     -2.319000000
F       -4.204000000     -0.219000000     -0.258000000
F       -2.907000000     -0.646000000     -2.093000000
66
[Ru(C5Me5)(OH---BF4){P(OMe)3}{PO(OMe)3}]+ wB97X
Ru       0.032613000     -0.318807000      0.300846000
C       -0.964411000     -1.651419000      1.891977000
C       -0.186964000     -0.569718000      2.430865000
C        1.185585000     -0.786570000      2.022079000
C        1.212584000     -1.991043000      1.223029000
C       -0.111851000     -2.512745000      1.141110000
C       -0.515368000     -3.769896000      0.445048000
H       -1.557456000     -3.722532000      0.101746000
H       -0.428040000     -4.617808000      1.142932000
H        0.135538000     -3.976506000     -0.415087000
C        2.437507000     -2.648969000      0.691862000
H        2.253590000     -3.152788000     -0.266131000
H        2.754641000     -3.411086000      1.422038000
H        3.256348000     -1.932388000      0.558853000
C       -2.423340000     -1.852463000      2.117964000
H       -2.956801000     -0.898027000      2.212492000
H       -2.551878000     -2.407673000      3.061115000
H       -2.885415000     -2.441559000      1.314983000
C       -0.664638000      0.441132000      3.424440000
H       -1.715595000      0.710620000      3.251675000
H       -0.064334000      1.359396000      3.394325000
H       -0.586966000      0.012464000      4.435987000
C        2.393046000     -0.044684000      2.493405000
H        2.139731000      0.966334000      2.835197000
H        3.148912000      0.025735000      1.698723000
H        2.826640000     -0.594815000      3.343793000
P        0.309804000      1.978891000      0.273557000
P       -3.031739000     -0.367842000     -0.940031000
O       -0.045210000      2.539623000     -1.189149000
O       -0.545664000      2.874525000      1.301471000
O        1.790620000      2.417514000      0.646109000
O       -3.214141000      0.370251000     -2.317406000
O       -2.821772000     -1.877861000     -1.332569000
O       -4.358169000     -0.318526000     -0.099774000
C       -2.018382000     -2.319869000     -2.446866000
H       -0.955351000     -2.118768000     -2.249298000
H       -2.340984000     -1.808188000     -3.362541000
H       -2.185998000     -3.398374000     -2.535703000
C       -5.618481000     -0.781095000     -0.622353000
H       -5.843900000     -0.274023000     -1.570504000
H       -6.373766000     -0.526674000      0.127938000
H       -5.581099000     -1.868585000     -0.770432000
C       -3.123244000      1.799440000     -2.484075000
H       -2.141730000      2.148608000     -2.135732000
H       -3.933848000      2.293946000     -1.930978000
H       -3.236992000      1.988195000     -3.556391000
C        0.322502000      3.854694000     -1.628449000
H       -0.221576000      4.041211000     -2.561711000
H        1.403931000      3.896991000     -1.821004000
H        0.038137000      4.612651000     -0.882625000
C       -1.951022000      3.125642000      1.203392000
H       -2.196800000      3.835431000      2.001456000
H       -2.521890000      2.196145000      1.334408000
H       -2.194510000      3.573176000      0.227998000
C        2.221249000      3.653355000      1.233954000
H        2.372582000      4.409470000      0.451126000
H        1.486224000      4.009457000      1.967197000
H        3.177036000      3.444661000      1.728668000
O        1.482928000     -0.076775000     -0.891333000
O       -1.939964000      0.245218000     -0.072456000
H        2.111729000     -0.805346000     -1.074918000
B        4.629614000     -0.690046000     -1.518673000
F        3.498914000     -1.501139000     -1.874730000
F        4.641008000      0.446067000     -2.320237000
F        5.788808000     -1.438950000     -1.679373000
F        4.477734000     -0.319739000     -0.160083000
66
[Ru(C5Me5)(O){P(OMe)3}]+ PO(OMe)3HBF4 wB97X
Ru       1.533302000     -0.280529000     -0.616959000
C        3.788863000     -0.423907000     -0.746360000
C        3.145209000     -1.426194000     -1.540238000
C        2.380982000     -2.265951000     -0.655073000
C        2.535676000     -1.763680000      0.682054000
C        3.439817000     -0.656224000      0.622633000
C        4.035571000      0.029692000      1.812088000
H        4.444143000      1.014379000      1.554296000
H        4.861368000     -0.595424000      2.187183000
H        3.308235000      0.155537000      2.623816000
C        1.941633000     -2.364386000      1.915268000
H        1.866415000     -1.620617000      2.720464000
H        2.580877000     -3.187674000      2.272540000
H        0.938213000     -2.763786000      1.714835000
C        4.756698000      0.595610000     -1.255760000
H        4.563125000      0.836101000     -2.309705000
H        5.779735000      0.193558000     -1.183283000
H        4.702541000      1.523513000     -0.673754000
C        3.287161000     -1.594059000     -3.019495000
H        3.413813000     -0.625320000     -3.520785000
H        2.415213000     -2.098658000     -3.455633000
H        4.176677000     -2.207109000     -3.234533000
C        1.560056000     -3.455782000     -1.042922000
H        1.274321000     -3.421472000     -2.102565000
H        0.649845000     -3.530580000     -0.432443000
H        2.156393000     -4.368330000     -0.883375000
P       -3.814932000      0.738615000     -0.299709000
P        1.533271000      1.810103000      0.561868000
O       -4.129662000      2.259479000     -0.511628000
O       -3.827445000     -0.034303000     -1.660521000
O       -4.982701000      0.154589000      0.549883000
O        0.320125000      2.812014000      0.248061000
O        1.415198000      1.750347000      2.162242000
O        2.888026000      2.642532000      0.379488000
C        0.232649000      1.276061000      2.813991000
H        0.012787000      0.238209000      2.521512000
H       -0.622743000      1.918404000      2.558573000
H        0.426852000      1.326348000      3.891518000
C        3.115453000      3.878044000      1.074011000
H        2.243985000      4.540732000      0.973434000
H        3.991139000      4.343097000      0.607471000
H        3.312820000      3.680850000      2.136532000
C       -0.152661000      3.188873000     -1.046570000
H       -1.224941000      2.957274000     -1.094087000
H        0.371616000      2.645449000     -1.844776000
H        0.003891000      4.269229000     -1.168499000
C       -5.358358000      2.703387000     -1.116055000
H       -5.271845000      3.789168000     -1.223290000
H       -6.204589000      2.452425000     -0.462667000
H       -5.484911000      2.237594000     -2.103178000
C       -2.684096000     -0.243627000     -2.516119000
H       -2.175092000      0.708634000     -2.715857000
H       -3.079837000     -0.664111000     -3.446255000
H       -2.001885000     -0.949938000     -2.028925000
C       -5.484102000     -1.202171000      0.574657000
H       -4.913200000     -1.779965000      1.310824000
H       -6.537782000     -1.125179000      0.862071000
H       -5.385402000     -1.652218000     -0.420477000
O       -2.434535000      0.808109000      0.398943000
O        0.044147000      0.279391000     -1.104277000
H       -1.996169000     -0.019237000      0.756874000
B       -2.047860000     -2.413875000      1.121621000
F       -1.115974000     -3.415811000      0.885307000
F       -2.940746000     -2.761175000      2.119345000
F       -2.732039000     -2.068574000     -0.060226000
F       -1.342929000     -1.206703000      1.520426000
66
[Ru(C5Me5){PO(OMe)3}{PO(OMe)3HBF4}]+ wB97X
Ru       0.278357000     -1.136606000     -0.012531000
C        1.640709000     -2.705465000      0.288484000
C        0.970815000     -2.866720000     -0.970410000
C       -0.448163000     -2.981535000     -0.707577000
C       -0.651568000     -2.901299000      0.709284000
C        0.634859000     -2.703079000      1.326009000
C        0.893824000     -2.579206000      2.794988000
H        1.794539000     -1.980372000      2.993229000
H        1.047043000     -3.573821000      3.245075000
H        0.046581000     -2.104798000      3.310407000
C       -1.958783000     -3.049178000      1.425333000
H       -1.975225000     -2.464461000      2.356466000
H       -2.125894000     -4.105980000      1.690446000
H       -2.799543000     -2.713435000      0.804572000
C        3.119854000     -2.608054000      0.503279000
H        3.628577000     -2.221140000     -0.390680000
H        3.539015000     -3.602093000      0.728302000
H        3.361321000     -1.939624000      1.342300000
C        1.623328000     -2.935502000     -2.316397000
H        2.550800000     -2.345517000     -2.341592000
H        0.956272000     -2.551989000     -3.101597000
H        1.876829000     -3.977495000     -2.570951000
C       -1.518678000     -3.171779000     -1.737215000
H       -1.241986000     -2.698123000     -2.690323000
H       -2.473639000     -2.740054000     -1.404990000
H       -1.678132000     -4.245173000     -1.931488000
P       -1.227605000      2.074286000      0.218248000
P        2.797480000      1.061483000     -0.146043000
O       -0.062855000      2.679668000      1.068832000
O       -1.025623000      2.404672000     -1.288276000
O       -2.543104000      2.723759000      0.733186000
O        3.000416000      2.631235000     -0.259614000
O        3.282101000      0.724681000      1.316003000
O        3.833127000      0.329333000     -1.083876000
C        2.651074000      1.261945000      2.488871000
H        1.562256000      1.114569000      2.440952000
H        2.886250000      2.331689000      2.579839000
H        3.066104000      0.716484000      3.343348000
C        5.253224000      0.492978000     -0.936041000
H        5.511548000      1.560504000     -0.889019000
H        5.712966000      0.038333000     -1.819902000
H        5.594372000     -0.018945000     -0.025871000
C        2.506361000      3.369966000     -1.386343000
H        1.415918000      3.251722000     -1.468720000
H        2.990260000      3.027083000     -2.312202000
H        2.757597000      4.421262000     -1.207480000
C        0.104783000      4.098905000      1.275213000
H        1.006701000      4.210472000      1.885521000
H       -0.767942000      4.500226000      1.806294000
H        0.237228000      4.607973000      0.310624000
C       -0.949200000      1.531076000     -2.445228000
H        0.048695000      1.076879000     -2.471957000
H       -1.108976000      2.178819000     -3.312867000
H       -1.737080000      0.771994000     -2.380250000
C       -3.700477000      3.173460000     -0.014961000
H       -4.514344000      2.460780000      0.156631000
H       -3.950326000      4.165048000      0.376781000
H       -3.458302000      3.230464000     -1.083041000
O       -1.207765000      0.531259000      0.529563000
O        1.391030000      0.654859000     -0.501038000
H       -2.130982000      0.150620000      0.804479000
B       -4.236460000     -0.294367000     -0.162694000
F       -4.392515000     -1.599752000     -0.583740000
F       -5.432874000      0.331459000      0.110263000
F       -3.473774000      0.449754000     -1.086901000
F       -3.435548000     -0.301541000      1.072320000
