2
CO, G = -113.116266 a.u., no imaginary frequency
C        0.000000000      0.000000000     -0.644456000
O        0.000000000      0.000000000      0.483342000
68
[Pd(CO)(dppf)], G = -3496.285204 a.u., no imaginary frequency
Fe       0.006780000      2.579912000     -0.005834000
H        2.593181000      2.717903000      1.088667000
C        2.042116000      2.661755000      0.151258000
C        1.565198000      3.768979000     -0.606458000
H        1.686596000      4.819513000     -0.344265000
C        0.865017000      3.263814000     -1.739519000
H        0.358925000      3.859158000     -2.498665000
C        0.897840000      1.842728000     -1.680680000
H        0.432182000      1.161802000     -2.392211000
C        1.633354000      1.457544000     -0.509543000
H       -0.342014000      3.862686000      2.484900000
C       -0.849437000      3.266850000      1.727021000
C       -0.883522000      1.845592000      1.670305000
H       -1.671055000      4.821415000      0.330452000
H       -0.417823000      1.166181000      2.383128000
C       -1.621493000      1.459626000      0.501034000
C       -2.029506000      2.663153000     -0.161071000
H       -2.582916000      2.717804000     -1.097171000
C       -1.550133000      3.771168000      0.593968000
P        1.896759000     -0.280107000     -0.029116000
P       -1.887362000     -0.276682000      0.014019000
C        3.356789000     -0.742915000     -1.056281000
C        5.567308000     -1.571060000     -2.574988000
C        4.102568000      0.188067000     -1.790875000
C        3.724666000     -2.095414000     -1.101634000
C        4.827815000     -2.505626000     -1.847227000
C        5.199986000     -0.226271000     -2.548016000
H        3.825537000      1.244934000     -1.774597000
H        3.131299000     -2.832459000     -0.551842000
H        5.105447000     -3.562477000     -1.869469000
H        5.771471000      0.509712000     -3.119269000
H        6.426577000     -1.893320000     -3.168364000
C        2.636519000     -0.135817000      1.651154000
C        3.683413000      0.044145000      4.246830000
C        3.919367000      0.387754000      1.864347000
C        1.892207000     -0.581672000      2.751174000
C        2.410562000     -0.488048000      4.043385000
C        4.437850000      0.478720000      3.155335000
H        4.522462000      0.721081000      1.015556000
H        0.900938000     -1.017006000      2.586522000
H        1.819567000     -0.839537000      4.892672000
H        5.439220000      0.888327000      3.309752000
H        4.093109000      0.113850000      5.257576000
C       -3.290050000     -0.767074000      1.105645000
C       -5.413889000     -1.635908000      2.722020000
C       -3.622222000     -2.127601000      1.176250000
C       -4.027184000      0.151733000      1.864303000
C       -5.081556000     -0.282637000      2.669490000
C       -4.682636000     -2.558254000      1.971033000
H       -3.034092000     -2.853854000      0.606976000
H       -3.776595000      1.214745000      1.829433000
H       -5.646803000      0.443993000      3.258635000
H       -4.932644000     -3.621367000      2.013161000
H       -6.239265000     -1.973924000      3.353524000
C       -2.705676000     -0.112451000     -1.627716000
C       -3.868526000      0.101863000     -4.170682000
C       -4.004478000      0.394485000     -1.773536000
C       -2.003249000     -0.522631000     -2.768212000
C       -2.579122000     -0.411602000     -4.034411000
C       -4.581008000      0.501572000     -3.038394000
H       -4.574184000      0.702604000     -0.892765000
H       -0.999257000     -0.944959000     -2.654910000
H       -2.020194000     -0.735170000     -4.915900000
H       -5.594787000      0.896843000     -3.140325000
H       -4.323679000      0.184442000     -5.160809000
Pd       0.003450000     -1.727948000     -0.065986000
C       -0.010898000     -3.622687000     -0.146394000
O       -0.021885000     -4.773058000     -0.193801000
70
[Pd(CO)2(dppf)], G = -3609.403644 a.u., no imaginary frequency
Fe       0.000071000      0.001558000      2.615215000
H       -2.632888000      0.964676000      2.822146000
C       -2.037144000      0.058108000      2.730165000
C       -1.510427000     -0.710161000      3.806755000
H       -1.631956000     -0.487882000      4.866399000
C       -0.763545000     -1.791824000      3.257688000
H       -0.215003000     -2.544928000      3.822237000
C       -0.816647000     -1.690088000      1.839676000
H       -0.326009000     -2.354881000      1.130537000
C       -1.611638000     -0.543816000      1.500257000
H        0.215279000      2.549473000      3.819240000
C        0.763766000      1.795681000      3.255556000
C        0.816799000      1.692265000      1.837665000
H        1.632195000      0.493600000      4.865766000
H        0.326182000      2.356258000      1.127765000
C        1.611728000      0.545556000      1.499561000
C        2.037277000     -0.054920000      2.730164000
H        2.632971000     -0.961414000      2.823198000
C        1.510636000      0.714641000      3.805866000
P       -1.913628000      0.005055000     -0.209475000
P        1.913628000     -0.005295000     -0.209546000
C       -3.280674000     -1.107621000     -0.747259000
C       -5.345553000     -2.756828000     -1.694865000
C       -3.898214000     -2.032057000      0.104059000
C       -3.704471000     -1.025236000     -2.082248000
C       -4.735045000     -1.837014000     -2.550321000
C       -4.922772000     -2.854097000     -0.370167000
H       -3.578812000     -2.113612000      1.145676000
H       -3.216964000     -0.320139000     -2.762436000
H       -5.057847000     -1.757877000     -3.591465000
H       -5.393963000     -3.573458000      0.304446000
H       -6.148185000     -3.400231000     -2.063681000
C       -2.823556000      1.590044000      0.050777000
C       -4.156453000      4.027009000      0.455647000
C       -4.130065000      1.611062000      0.561632000
C       -2.201775000      2.802991000     -0.264797000
C       -2.861092000      4.015895000     -0.059282000
C       -4.790633000      2.821693000      0.763311000
H       -4.639043000      0.673567000      0.800326000
H       -1.194004000      2.795438000     -0.687761000
H       -2.361086000      4.954475000     -0.310656000
H       -5.808769000      2.823654000      1.160523000
H       -4.676833000      4.975230000      0.611787000
C        3.280724000      1.106696000     -0.748632000
C        5.345668000      2.754737000     -1.698117000
C        3.704406000      1.022882000     -2.083564000
C        3.898411000      2.031967000      0.101676000
C        4.923002000      2.853423000     -0.373485000
C        4.735013000      1.834087000     -2.552565000
H        3.216783000      0.317118000     -2.762976000
H        3.579091000      2.114641000      1.143230000
H        5.394310000      3.573445000      0.300340000
H        5.057721000      1.753839000     -3.593652000
H        6.148327000      3.397688000     -2.067667000
C        2.823489000     -1.590034000      0.052505000
C        4.156324000     -4.026576000      0.460110000
C        4.130002000     -1.610511000      0.563375000
C        2.201671000     -2.803318000     -0.261695000
C        2.860962000     -4.016008000     -0.054821000
C        4.790536000     -2.820931000      0.766420000
H        4.639012000     -0.672762000      0.801001000
H        1.193886000     -2.796220000     -0.684638000
H        2.360932000     -4.954856000     -0.305143000
H        5.808673000     -2.822472000      1.163634000
H        4.676681000     -4.974635000      0.617311000
Pd      -0.000028000     -0.000943000     -1.708556000
C       -0.211474000     -1.658493000     -2.701131000
O       -0.408003000     -2.616947000     -3.298068000
C        0.211225000      1.655472000     -2.703047000
O        0.407500000      2.613280000     -3.301105000
6
MeOH, G = -115.481771 a.u., no imaginary frequency
O        0.742897000      0.122904000      0.000006000
H        1.129049000     -0.759526000      0.000009000
C       -0.651785000     -0.019205000      0.000004000
H       -1.033671000     -0.547403000      0.894430000
H       -1.033454000     -0.549487000     -0.893272000
H       -1.094390000      0.988412000     -0.001241000
72
[Pd(MeOH)(dppf)], G = -3498.610518 a.u., no imaginary frequency
Fe       0.089622000     -2.546442000     -0.048681000
H       -2.519480000     -2.824166000      0.970673000
C       -1.947492000     -2.711548000      0.051069000
C       -1.404158000     -3.772630000     -0.729308000
H       -1.487392000     -4.835889000     -0.505675000
C       -0.696987000     -3.199398000     -1.825271000
H       -0.146793000     -3.746059000     -2.590485000
C       -0.792026000     -1.783339000     -1.716677000
H       -0.331586000     -1.056142000     -2.384386000
C       -1.575174000     -1.468607000     -0.555867000
H        0.393730000     -3.820473000      2.449904000
C        0.912645000     -3.218529000      1.704582000
C        0.931828000     -1.796451000      1.646293000
H        1.787336000     -4.762920000      0.328237000
H        0.435183000     -1.119858000      2.340605000
C        1.695936000     -1.399728000      0.498228000
C        2.132874000     -2.598497000     -0.152397000
H        2.709995000     -2.647147000     -1.074422000
C        1.647307000     -3.714207000      0.589086000
P       -1.937035000      0.247558000     -0.031860000
P        1.962535000      0.350143000      0.030369000
C       -3.442039000      0.619192000     -1.045048000
C       -5.684220000      1.367370000     -2.570157000
C       -3.982290000     -0.256125000     -1.995484000
C       -4.037799000      1.879377000     -0.876373000
C       -5.154313000      2.247301000     -1.622652000
C       -5.093338000      0.118804000     -2.755406000
H       -3.534407000     -1.241295000     -2.145417000
H       -3.617859000      2.581411000     -0.148718000
H       -5.609279000      3.229712000     -1.471667000
H       -5.500903000     -0.575601000     -3.494882000
H       -6.554145000      1.658138000     -3.164290000
C       -2.710277000     -0.002487000      1.627848000
C       -3.802046000     -0.331875000      4.193892000
C       -3.962406000     -0.611044000      1.796325000
C       -2.021129000      0.450177000      2.760352000
C       -2.560271000      0.283407000      4.036888000
C       -4.503298000     -0.775958000      3.070980000
H       -4.523839000     -0.954021000      0.922956000
H       -1.054332000      0.947430000      2.625518000
H       -2.010855000      0.642526000      4.910788000
H       -5.480289000     -1.251814000      3.188551000
H       -4.229014000     -0.459478000      5.191865000
C        3.391552000      0.794981000      1.120663000
C        5.518810000      1.642752000      2.752706000
C        3.827127000      2.128962000      1.096792000
C        4.031204000     -0.105065000      1.982669000
C        5.085259000      0.318532000      2.795678000
C        4.887840000      2.548271000      1.896191000
H        3.323387000      2.848175000      0.442636000
H        3.705206000     -1.147240000      2.021358000
H        5.572065000     -0.395522000      3.465173000
H        5.217925000      3.589684000      1.859284000
H        6.344078000      1.972077000      3.388979000
C        2.819075000      0.186131000     -1.599784000
C        4.034095000     -0.012038000     -4.123796000
C        4.117601000     -0.327731000     -1.726768000
C        2.144492000      0.609711000     -2.752256000
C        2.744992000      0.507552000     -4.007997000
C        4.720092000     -0.426777000     -2.980480000
H        4.666875000     -0.648300000     -0.837328000
H        1.139564000      1.033676000     -2.650569000
H        2.205875000      0.842660000     -4.897708000
H        5.733334000     -0.827925000     -3.065384000
H        4.509096000     -0.088003000     -5.105191000
Pd      -0.016453000      1.474285000     -0.022784000
O       -0.004743000      3.941530000     -0.118208000
H        0.598172000      4.258855000      0.563662000
C       -1.148868000      4.766451000     -0.142875000
H       -1.728552000      4.707679000      0.794798000
H       -1.790075000      4.418863000     -0.964269000
H       -0.888506000      5.821967000     -0.332645000
21
BzAc, G = -498.393051 a.u., no imaginary frequency
C        2.302064000      0.199200000     -0.238024000
O        2.033613000      1.367057000     -0.285944000
O        1.689064000     -0.660412000      0.583015000
C        0.633521000     -0.143597000      1.401027000
H        0.568726000     -0.846305000      2.242755000
H        0.916075000      0.847579000      1.781202000
C        3.337143000     -0.489576000     -1.073000000
H        3.938560000      0.253344000     -1.608242000
H        2.835355000     -1.146582000     -1.799691000
H        3.977717000     -1.124130000     -0.445345000
C       -0.673744000     -0.077558000      0.658296000
C       -3.101900000      0.023955000     -0.742324000
C       -1.292915000     -1.256123000      0.221668000
C       -1.282159000      1.150367000      0.380743000
C       -2.493102000      1.202038000     -0.310757000
C       -2.497800000     -1.206738000     -0.476319000
H       -0.825260000     -2.221942000      0.433196000
H       -0.798109000      2.074692000      0.706412000
H       -2.960107000      2.168175000     -0.517989000
H       -2.972070000     -2.133041000     -0.810315000
H       -4.048953000      0.063248000     -1.286410000
87
[Pd(CH2Ph)(Ac)(DPPF)], G = -3881.532684 a.u., no imaginary frequency
Fe       0.742437000     -3.182920000      0.367618000
H        3.454418000     -2.707465000     -0.212843000
C        2.725130000     -2.754555000      0.594054000
C        2.392117000     -3.907407000      1.358263000
H        2.824726000     -4.899377000      1.234307000
C        1.374173000     -3.546706000      2.286410000
H        0.889815000     -4.213353000      2.998863000
C        1.063396000     -2.171588000      2.094256000
H        0.308985000     -1.605618000      2.638582000
C        1.902675000     -1.668319000      1.041860000
H        1.154670000     -4.614818000     -2.041384000
C        0.402910000     -4.111320000     -1.434984000
C        0.078656000     -2.728229000     -1.493191000
H       -0.352238000     -5.751533000     -0.100908000
H        0.529950000     -1.985756000     -2.150613000
C       -0.923823000     -2.459103000     -0.499254000
C       -1.212082000     -3.701225000      0.162109000
H       -1.901470000     -3.848287000      0.990650000
C       -0.391294000     -4.709298000     -0.415567000
P        1.806146000     -0.010311000      0.295653000
P       -1.651863000     -0.812488000     -0.240037000
C        2.240525000      1.112494000      1.686447000
C        2.854266000      2.914758000      3.745202000
C        2.731895000      0.646730000      2.913159000
C        2.060262000      2.492446000      1.498577000
C        2.369218000      3.385040000      2.523568000
C        3.036188000      1.545740000      3.936527000
H        2.878607000     -0.423081000      3.076529000
H        1.686676000      2.858713000      0.537753000
H        2.224706000      4.457115000      2.367480000
H        3.417978000      1.170172000      4.889152000
H        3.090114000      3.616480000      4.549125000
C        3.311841000     -0.006895000     -0.756508000
C        5.587823000     -0.117693000     -2.385379000
C        4.590624000      0.115385000     -0.195394000
C        3.182711000     -0.175465000     -2.139712000
C        4.318153000     -0.234004000     -2.949497000
C        5.722142000      0.060476000     -1.007022000
H        4.705431000      0.255767000      0.882520000
H        2.191004000     -0.224846000     -2.595560000
H        4.205931000     -0.361268000     -4.029024000
H        6.714668000      0.158655000     -0.560389000
H        6.476086000     -0.159227000     -3.020692000
C       -3.183766000     -0.944704000     -1.252388000
C       -5.435836000     -1.059288000     -2.924279000
C       -3.071398000     -1.417212000     -2.568306000
C       -4.435411000     -0.521834000     -0.788358000
C       -5.554600000     -0.582185000     -1.620310000
C       -4.190049000     -1.475988000     -3.396404000
H       -2.102704000     -1.744738000     -2.954159000
H       -4.548903000     -0.147659000      0.231276000
H       -6.525205000     -0.252957000     -1.241559000
H       -4.086859000     -1.850691000     -4.417597000
H       -6.313037000     -1.106440000     -3.573976000
Pd      -0.201021000      0.851128000     -0.781097000
C       -1.771919000      2.017148000     -1.498663000
C       -2.029658000      3.074260000     -0.491538000
C       -2.529397000      5.083963000      1.445053000
C       -3.111956000      2.978288000      0.405228000
C       -1.208249000      4.215407000     -0.390134000
C       -1.453988000      5.202471000      0.561622000
C       -3.358821000      3.964279000      1.358144000
H       -3.778024000      2.113833000      0.343266000
H       -0.356406000      4.305769000     -1.067009000
H       -0.799839000      6.077502000      0.612946000
H       -4.210627000      3.859994000      2.035927000
H       -2.722900000      5.859929000      2.190005000
O        1.073468000      2.370357000     -1.515734000
C        1.297447000      2.406835000     -2.780745000
O        0.856283000      1.605845000     -3.606793000
C        2.172296000      3.566846000     -3.220000000
H        1.632682000      4.514395000     -3.065729000
H        2.439030000      3.474877000     -4.280258000
H        3.085065000      3.611149000     -2.608134000
H       -2.674430000      1.438961000     -1.727844000
H       -1.335387000      2.406954000     -2.427513000
C       -2.239990000     -0.770639000      1.491197000
C       -3.044263000     -0.660266000      4.173469000
C       -1.715188000      0.203277000      2.350709000
C       -3.189907000     -1.678229000      1.985169000
C       -3.584841000     -1.624111000      3.320064000
C       -2.112950000      0.255646000      3.686913000
H       -0.988476000      0.924437000      1.966147000
H       -3.638803000     -2.424124000      1.325345000
H       -4.322837000     -2.337171000      3.694915000
H       -1.694206000      1.018832000      4.346923000
H       -3.357204000     -0.620100000      5.219633000
89
[Pd(CH2Ph)(CO)(DPPF)][Ac], G = -3994.627265 a.u., no imaginary frequency
Fe      -2.463377000      1.435931000     -1.710948000
H       -3.253930000     -1.167830000     -2.454771000
C       -3.459189000     -0.347750000     -1.768750000
C       -4.371343000      0.721613000     -1.984600000
H       -4.982672000      0.865229000     -2.874540000
C       -4.319244000      1.586725000     -0.854689000
H       -4.883276000      2.509831000     -0.727078000
C       -3.366925000      1.065174000      0.064502000
H       -3.090302000      1.509063000      1.019596000
C       -2.830331000     -0.144928000     -0.496110000
H       -1.765407000      1.394079000     -4.459223000
C       -1.516780000      1.836075000     -3.495002000
C       -0.608709000      1.293676000     -2.545586000
H       -2.838863000      3.651238000     -3.427010000
H        0.001677000      0.386959000     -2.645421000
C       -0.615045000      2.160030000     -1.396900000
C       -1.528715000      3.237023000     -1.661054000
H       -1.792166000      4.047132000     -0.984270000
C       -2.081749000      3.026876000     -2.953888000
P       -1.529930000     -1.195474000      0.218449000
P        0.402113000      1.846638000      0.065158000
C       -2.129251000     -1.554862000      1.914951000
C       -2.976482000     -2.178930000      4.515219000
C       -3.473355000     -1.396631000      2.281022000
C       -1.215258000     -2.028098000      2.867964000
C       -1.637459000     -2.341152000      4.158678000
C       -3.891707000     -1.706872000      3.574785000
H       -4.201408000     -1.028621000      1.555144000
H       -0.160215000     -2.146071000      2.607735000
H       -0.913552000     -2.707484000      4.890217000
H       -4.941917000     -1.578029000      3.847180000
H       -3.306480000     -2.418376000      5.528932000
C       -1.788649000     -2.771148000     -0.692214000
C       -2.232666000     -5.104478000     -2.172042000
C       -2.780139000     -3.680617000     -0.297141000
C       -1.013967000     -3.037268000     -1.829809000
C       -1.245531000     -4.202212000     -2.565042000
C       -2.997466000     -4.843031000     -1.034005000
H       -3.385087000     -3.487824000      0.591674000
H       -0.212359000     -2.354046000     -2.145068000
H       -0.638539000     -4.406158000     -3.451065000
H       -3.768645000     -5.548593000     -0.715353000
H       -2.404445000     -6.016804000     -2.748748000
C        1.850568000      2.939991000     -0.189427000
C        4.120449000      4.534713000     -0.581618000
C        2.311554000      3.207990000     -1.484897000
C        2.541042000      3.472588000      0.908475000
C        3.669183000      4.267233000      0.710863000
C        3.440301000      4.003470000     -1.677380000
H        1.787766000      2.797216000     -2.350974000
H        2.192191000      3.279541000      1.926204000
H        4.195840000      4.681314000      1.573916000
H        3.787245000      4.210771000     -2.692435000
H        5.003288000      5.159929000     -0.735180000
C       -0.431610000      2.583672000      1.513103000
C       -1.717878000      3.670964000      3.749796000
C       -0.714016000      3.957448000      1.568842000
C       -0.771448000      1.769750000      2.599838000
C       -1.416111000      2.311005000      3.712897000
C       -1.360615000      4.493902000      2.679270000
H       -0.413185000      4.618046000      0.752456000
H       -0.528729000      0.704645000      2.578513000
H       -1.677719000      1.664270000      4.553507000
H       -1.581014000      5.563404000      2.712091000
H       -2.223189000      4.096342000      4.620190000
Pd       0.827010000     -0.488498000      0.274910000
C        1.394686000     -2.329759000      0.263234000
O        1.730829000     -3.409847000      0.197675000
C        2.860120000      0.050052000      0.570231000
H        2.790341000      0.867961000      1.298955000
H        3.139625000      0.424893000     -0.423771000
C        3.800066000     -0.995634000      1.047651000
C        5.612109000     -2.966370000      1.945157000
C        3.882276000     -1.339871000      2.408969000
C        4.655559000     -1.655602000      0.146410000
C        5.548879000     -2.628712000      0.591710000
C        4.774745000     -2.313422000      2.852566000
H        3.231041000     -0.833454000      3.128281000
H        4.600462000     -1.387842000     -0.914009000
H        6.205925000     -3.128102000     -0.125879000
H        4.820133000     -2.563200000      3.916102000
H        6.312379000     -3.730334000      2.292244000
O        1.370933000     -1.175327000     -2.614889000
C        2.598842000     -1.276863000     -2.896288000
O        3.458258000     -0.382222000     -2.769088000
C        3.063965000     -2.648315000     -3.394987000
H        3.239991000     -3.299224000     -2.522060000
H        4.006474000     -2.573275000     -3.955061000
H        2.294903000     -3.132860000     -4.014150000
8
HAc, G = -228.646982 a.u., no imaginary frequency
C        0.092407000      0.117805000     -0.000312000
O        0.636095000      1.195304000      0.000041000
O        0.777286000     -1.030355000     -0.000067000
H        1.721884000     -0.805480000      0.000819000
C       -1.387195000     -0.111842000     -0.000113000
H       -1.914371000      0.847962000     -0.009056000
H       -1.673434000     -0.690327000      0.890500000
H       -1.672401000     -0.707526000     -0.879503000
85
[Pd(CH2Ph)(OMe)(DPPF)], G = -3768.345092 a.u., no imaginary frequency
Fe      -2.843997000      1.870431000     -0.287785000
H       -4.210761000     -0.319003000     -1.424187000
C       -3.967822000      0.172922000     -0.483703000
C       -4.733027000      1.189893000      0.152818000
H       -5.663891000      1.614370000     -0.221488000
C       -4.052563000      1.578296000      1.341890000
H       -4.369416000      2.353303000      2.038903000
C       -2.857159000      0.812160000      1.440041000
H       -2.112133000      0.892725000      2.230353000
C       -2.796883000     -0.069520000      0.306887000
H       -3.492188000      2.862631000     -2.862020000
C       -2.781517000      2.944393000     -2.040569000
C       -1.609590000      2.156741000     -1.873465000
H       -3.693040000      4.530655000     -0.739431000
H       -1.254932000      1.377640000     -2.546277000
C       -0.977594000      2.544656000     -0.642974000
C       -1.777796000      3.586924000     -0.064143000
H       -1.600511000      4.080976000      0.889014000
C       -2.884984000      3.823978000     -0.925471000
P       -1.417702000     -1.195805000     -0.096621000
P        0.560906000      1.797480000     -0.029924000
C       -1.443234000     -2.373100000      1.318209000
C       -1.391437000     -4.196151000      3.449512000
C       -2.490324000     -2.406088000      2.249886000
C       -0.369748000     -3.267195000      1.459708000
C       -0.349407000     -4.171986000      2.520789000
C       -2.461808000     -3.313351000      3.310074000
H       -3.336043000     -1.722221000      2.152677000
H        0.427843000     -3.243625000      0.707401000
H        0.489750000     -4.865229000      2.623206000
H       -3.283921000     -3.328492000      4.030132000
H       -1.370529000     -4.904687000      4.281601000
C       -2.147644000     -2.146340000     -1.486839000
C       -3.330108000     -3.464577000     -3.661703000
C       -2.925227000     -3.292814000     -1.282426000
C       -1.958924000     -1.675378000     -2.792364000
C       -2.555421000     -2.324043000     -3.873439000
C       -3.508598000     -3.950113000     -2.365697000
H       -3.078529000     -3.676884000     -0.270951000
H       -1.330896000     -0.798062000     -2.965807000
H       -2.402997000     -1.942585000     -4.886053000
H       -4.109749000     -4.846553000     -2.193959000
H       -3.791168000     -3.979239000     -4.508404000
C        1.823692000      2.974953000     -0.665124000
C        3.805443000      4.655579000     -1.728883000
C        1.678184000      3.526049000     -1.945899000
C        2.978360000      3.270264000      0.072734000
C        3.960490000      4.107825000     -0.455970000
C        2.661953000      4.361936000     -2.472456000
H        0.786847000      3.308988000     -2.539410000
H        3.112928000      2.855570000      1.074623000
H        4.852056000      4.333305000      0.134333000
H        2.530494000      4.789035000     -3.469684000
H        4.574720000      5.313155000     -2.141148000
Pd       0.826598000     -0.415162000     -0.570240000
C        2.867064000      0.006343000     -0.839237000
C        3.789807000     -1.142015000     -0.982275000
C        5.643255000     -3.273829000     -1.228217000
C        4.149172000     -1.933776000      0.126090000
C        4.396410000     -1.448393000     -2.213861000
C        5.309219000     -2.496822000     -2.337420000
C        5.057915000     -2.981450000      0.007635000
H        3.698897000     -1.716490000      1.099502000
H        4.155803000     -0.837604000     -3.089513000
H        5.767147000     -2.704482000     -3.308820000
H        5.316147000     -3.576548000      0.888412000
H        6.359213000     -4.094554000     -1.321888000
O        1.088679000     -2.399782000     -0.997592000
H        3.127990000      0.570614000      0.069464000
H        2.942428000      0.691217000     -1.698083000
C        0.575078000      2.099415000      1.777971000
C        0.564664000      2.483081000      4.555176000
C        0.572488000      1.000816000      2.647155000
C        0.593932000      3.395368000      2.315971000
C        0.583907000      3.583886000      3.696448000
C        0.563485000      1.191910000      4.029671000
H        0.577959000     -0.012138000      2.233641000
H        0.633431000      4.265601000      1.656314000
H        0.596363000      4.597447000      4.104416000
H        0.559559000      0.326767000      4.696964000
H        0.558820000      2.634236000      5.637419000
C        1.274138000     -2.799590000     -2.301847000
H        2.123903000     -2.295504000     -2.810180000
H        0.382235000     -2.653270000     -2.950196000
H        1.503574000     -3.887551000     -2.341768000
89
[Pd(COCH2Ph)(Ac)(DPPF)], G = -3994.666813 a.u., no imaginary frequency
Fe      -2.592609000     -2.104699000     -1.217736000
H       -0.472189000     -3.768506000     -2.065598000
C       -1.157374000     -3.559959000     -1.246488000
C       -2.440516000     -4.147220000     -1.065736000
H       -2.907432000     -4.868481000     -1.735270000
C       -3.017655000     -3.602854000      0.116240000
H       -4.005773000     -3.832106000      0.513190000
C       -2.098275000     -2.669844000      0.669597000
H       -2.253984000     -2.079792000      1.571422000
C       -0.934862000     -2.636532000     -0.172162000
H       -2.862968000     -2.046083000     -4.037310000
C       -3.065089000     -1.490171000     -3.122673000
C       -2.177010000     -0.578284000     -2.489475000
H       -5.097550000     -2.231248000     -2.523177000
H       -1.180867000     -0.297227000     -2.831886000
C       -2.808388000     -0.097620000     -1.290827000
C       -4.093443000     -0.727699000     -1.201012000
H       -4.811203000     -0.608819000     -0.391305000
C       -4.242743000     -1.585058000     -2.326665000
P        0.542216000     -1.610867000      0.150523000
P       -1.970854000      1.030514000     -0.146797000
C        0.912458000     -2.062313000      1.888592000
C        1.461551000     -2.734530000      4.551469000
C        0.808932000     -3.394193000      2.319136000
C        1.282191000     -1.072887000      2.807040000
C        1.556337000     -1.408405000      4.134018000
C        1.086567000     -3.726678000      3.642537000
H        0.506617000     -4.176043000      1.617632000
H        1.343651000     -0.030302000      2.483774000
H        1.840494000     -0.626789000      4.842365000
H        1.005768000     -4.766510000      3.968062000
H        1.674425000     -2.997995000      5.590349000
C        1.831012000     -2.446240000     -0.852485000
C        3.795303000     -3.607712000     -2.481384000
C        2.912285000     -3.126552000     -0.280566000
C        1.755707000     -2.333018000     -2.249051000
C        2.724357000     -2.921891000     -3.057392000
C        3.890246000     -3.702014000     -1.094163000
H        2.999793000     -3.211351000      0.804488000
H        0.940934000     -1.770053000     -2.711505000
H        2.648997000     -2.833332000     -4.143771000
H        4.729392000     -4.230477000     -0.635358000
H        4.559751000     -4.062553000     -3.115940000
C       -2.477004000      2.692391000     -0.740400000
C       -3.152935000      5.272495000     -1.606763000
C       -2.998285000      2.894417000     -2.023537000
C       -2.289261000      3.796906000      0.103163000
C       -2.630449000      5.077078000     -0.326338000
C       -3.333238000      4.179904000     -2.453204000
H       -3.152506000      2.045270000     -2.693311000
H       -1.867936000      3.656843000      1.102291000
H       -2.484555000      5.929006000      0.342468000
H       -3.743607000      4.323849000     -3.455785000
H       -3.419685000      6.277447000     -1.942919000
C       -2.877634000      0.900947000      1.440118000
C       -4.203647000      0.700725000      3.899988000
C       -4.224845000      1.276915000      1.551604000
C       -2.198778000      0.447562000      2.576956000
C       -2.859712000      0.344479000      3.801937000
C       -4.884101000      1.170181000      2.774158000
H       -4.760057000      1.666766000      0.681894000
H       -1.142586000      0.177240000      2.504292000
H       -2.317789000     -0.010873000      4.681596000
H       -5.934637000      1.460912000      2.850479000
H       -4.722614000      0.621942000      4.858417000
Pd       0.459254000      0.654135000     -0.192747000
C        2.434422000      0.649844000     -0.550226000
O        2.817064000      0.585671000     -1.687311000
C        3.363714000      0.904412000      0.632260000
C        4.735858000      1.390117000      0.262791000
C        7.287254000      2.320711000     -0.468386000
C        5.678511000      0.521907000     -0.304186000
C        5.091119000      2.730675000      0.455394000
C        6.357141000      3.194091000      0.094967000
C        6.943346000      0.982078000     -0.666680000
H        5.417540000     -0.528712000     -0.460329000
H        4.366482000      3.419062000      0.900148000
H        6.617944000      4.243035000      0.257862000
H        7.667741000      0.290485000     -1.104813000
H        8.279848000      2.680906000     -0.750372000
O        0.792882000      2.720357000     -0.561890000
C        0.960340000      3.461705000      0.471792000
O        0.904321000      3.070901000      1.641800000
C        1.266975000      4.913882000      0.157572000
H        2.235798000      4.978749000     -0.361573000
H        1.308333000      5.511357000      1.076726000
H        0.505836000      5.324887000     -0.521209000
H        2.848398000      1.602161000      1.310035000
H        3.415495000     -0.061310000      1.165585000
95
[Pd(COCH2Ph)(MeOH---Ac)(DPPF)], G = -4110.130250 a.u., no imaginary frequency
Fe      -2.864157000     -1.132432000     -1.689291000
H       -1.073277000     -2.853481000     -3.039433000
C       -1.777159000     -2.784099000     -2.212640000
C       -3.167669000     -3.077245000     -2.275808000
H       -3.709536000     -3.392848000     -3.166501000
C       -3.729560000     -2.852443000     -0.987104000
H       -4.778646000     -2.963570000     -0.715672000
C       -2.691420000     -2.411375000     -0.120939000
H       -2.805000000     -2.146789000      0.929250000
C       -1.470275000     -2.366005000     -0.875352000
H       -2.816133000     -0.017261000     -4.296696000
C       -2.998912000      0.206584000     -3.246397000
C       -2.019312000      0.615967000     -2.301143000
H       -5.189227000     -0.230128000     -3.014181000
H       -0.962048000      0.801824000     -2.494651000
C       -2.665200000      0.764752000     -1.025432000
C       -4.052206000      0.444572000     -1.206348000
H       -4.815740000      0.417632000     -0.431641000
C       -4.249052000      0.098285000     -2.572369000
P        0.157277000     -1.898422000     -0.190023000
P       -1.732730000      1.188704000      0.474238000
C        0.278744000     -3.025620000      1.250369000
C        0.466413000     -4.733760000      3.463047000
C       -0.187097000     -4.346892000      1.167768000
C        0.828862000     -2.569394000      2.453638000
C        0.923322000     -3.420379000      3.555805000
C       -0.089258000     -5.195443000      2.267783000
H       -0.631749000     -4.714573000      0.239498000
H        1.175729000     -1.535998000      2.531816000
H        1.351733000     -3.050905000      4.490366000
H       -0.452964000     -6.223008000      2.193037000
H        0.537478000     -5.400443000      4.325869000
C        1.304586000     -2.588000000     -1.442854000
C        3.053395000     -3.523350000     -3.422800000
C        2.126347000     -3.692918000     -1.194472000
C        1.385355000     -1.939164000     -2.683803000
C        2.244203000     -2.413530000     -3.671995000
C        2.998036000     -4.155418000     -2.181786000
H        2.092608000     -4.200049000     -0.228090000
H        0.778520000     -1.050992000     -2.878057000
H        2.291059000     -1.904941000     -4.637911000
H        3.634978000     -5.019214000     -1.976286000
H        3.733303000     -3.890434000     -4.195484000
C       -1.872710000      3.023176000      0.536767000
C       -1.962488000      5.828970000      0.599854000
C       -1.681868000      3.767554000     -0.635542000
C       -2.095210000      3.701589000      1.742857000
C       -2.142232000      5.095449000      1.772123000
C       -1.730472000      5.160299000     -0.602664000
H       -1.476771000      3.260408000     -1.580738000
H       -2.240867000      3.143054000      2.670339000
H       -2.323039000      5.609107000      2.719670000
H       -1.583272000      5.726682000     -1.525870000
H       -2.002101000      6.920788000      0.623298000
C       -2.766653000      0.645598000      1.884911000
C       -4.273750000     -0.237096000      4.078978000
C       -4.075938000      1.111873000      2.081793000
C       -2.216929000     -0.247111000      2.813066000
C       -2.967326000     -0.689545000      3.903672000
C       -4.825174000      0.667515000      3.168796000
H       -4.509911000      1.840534000      1.392932000
H       -1.191640000     -0.601009000      2.679228000
H       -2.525174000     -1.388193000      4.617882000
H       -5.844856000      1.034013000      3.309627000
H       -4.863662000     -0.582234000      4.931616000
Pd       0.581254000      0.302388000      0.292544000
C        2.543043000     -0.015467000      0.041153000
O        3.047754000      0.055588000     -1.046398000
C        3.370327000     -0.147647000      1.314744000
C        4.768540000      0.400717000      1.210200000
C        7.366673000      1.464525000      1.059959000
C        5.885085000     -0.404242000      1.458290000
C        4.971099000      1.748011000      0.877563000
C        6.258447000      2.275262000      0.803400000
C        7.176250000      0.122636000      1.386106000
H        5.743574000     -1.458198000      1.714725000
H        4.102661000      2.377675000      0.663383000
H        6.399567000      3.327456000      0.542466000
H        8.036825000     -0.521167000      1.585717000
H        8.376398000      1.878874000      1.002487000
O        1.402126000      2.214889000      0.634321000
H        2.819709000      0.323120000      2.143982000
H        3.392487000     -1.228097000      1.538150000
C        1.369721000      2.784272000      1.900652000
H        0.378832000      2.699645000      2.387776000
H        1.608433000      3.864666000      1.844091000
H        2.110952000      2.330661000      2.591102000
O        1.878308000      3.817145000     -1.122877000
C        1.422144000      3.567295000     -2.314326000
O        0.777235000      2.573707000     -2.623916000
C        1.744243000      4.649699000     -3.316618000
H        1.195189000      5.565442000     -3.047387000
H        1.456875000      4.337897000     -4.327623000
H        2.815552000      4.894740000     -3.284172000
H        1.620189000      3.057132000     -0.373009000
87
[Pd(COCH2Ph)(OMe)(DPPF)], -3881.473865 a.u., no imaginary frequency
Fe      -2.673829000     -2.116058000     -0.830792000
H       -0.640647000     -3.630451000     -2.075968000
C       -1.185245000     -3.480540000     -1.145544000
C       -2.383811000     -4.145820000     -0.762556000
H       -2.919951000     -4.881546000     -1.360860000
C       -2.777455000     -3.655652000      0.515186000
H       -3.668805000     -3.948903000      1.068481000
C       -1.829149000     -2.678014000      0.925383000
H       -1.857464000     -2.111867000      1.855642000
C       -0.833017000     -2.563095000     -0.102553000
H       -3.630507000     -2.153192000     -3.492109000
C       -3.611518000     -1.568615000     -2.573096000
C       -2.613219000     -0.623362000     -2.207812000
H       -5.416760000     -2.314305000     -1.465619000
H       -1.748495000     -0.336726000     -2.805913000
C       -2.937122000     -0.110662000     -0.906771000
C       -4.145506000     -0.752413000     -0.481104000
H       -4.642377000     -0.602647000      0.476351000
C       -4.552950000     -1.651734000     -1.507107000
P        0.639133000     -1.488620000      0.028508000
P       -1.943210000      1.158470000     -0.067848000
C        1.308502000     -2.113742000      1.621730000
C        2.226517000     -3.063647000      4.093998000
C        1.438335000     -3.493163000      1.849383000
C        1.623126000     -1.221474000      2.652351000
C        2.080591000     -1.694212000      3.883953000
C        1.902588000     -3.962882000      3.075044000
H        1.168976000     -4.206321000      1.065818000
H        1.499307000     -0.147208000      2.491440000
H        2.320064000     -0.986150000      4.680735000
H        2.006122000     -5.038151000      3.239172000
H        2.585933000     -3.435137000      5.056750000
C        1.741081000     -2.151018000     -1.279027000
C        3.391721000     -3.001450000     -3.381696000
C        2.940780000     -2.819951000     -1.010666000
C        1.389722000     -1.889579000     -2.611858000
C        2.202575000     -2.323684000     -3.656008000
C        3.760994000     -3.240824000     -2.059263000
H        3.247284000     -3.013815000      0.019118000
H        0.476898000     -1.332129000     -2.837368000
H        1.911116000     -2.120532000     -4.689265000
H        4.695183000     -3.761827000     -1.835810000
H        4.034030000     -3.335351000     -4.200155000
C       -2.513560000      2.665686000     -0.959231000
C       -3.325564000      5.002296000     -2.275975000
C       -3.783668000      2.741276000     -1.551994000
C       -1.643377000      3.760687000     -1.052919000
C       -2.054931000      4.923758000     -1.706670000
C       -4.187261000      3.906524000     -2.202215000
H       -4.461030000      1.884362000     -1.516272000
H       -0.629734000      3.666325000     -0.637539000
H       -1.370724000      5.773417000     -1.779156000
H       -5.179298000      3.956190000     -2.658132000
H       -3.643157000      5.913975000     -2.788574000
C       -2.717013000      1.290203000      1.594835000
C       -3.809615000      1.415093000      4.175510000
C       -3.974801000      1.872004000      1.805670000
C       -2.007793000      0.787952000      2.694217000
C       -2.552983000      0.844397000      3.977001000
C       -4.516939000      1.931871000      3.088718000
H       -4.535800000      2.289710000      0.966418000
H       -1.012571000      0.360603000      2.544322000
H       -1.987962000      0.447982000      4.824066000
H       -5.498125000      2.388346000      3.240450000
H       -4.236434000      1.465276000      5.180235000
Pd       0.504456000      0.803984000     -0.032397000
C        2.470686000      0.905934000     -0.398646000
O        2.798361000      0.977378000     -1.555184000
C        3.464578000      1.045382000      0.747012000
C        4.771404000      1.676413000      0.359515000
C        7.191428000      2.879211000     -0.421895000
C        5.767271000      0.929548000     -0.283235000
C        5.005737000      3.035702000      0.600525000
C        6.206352000      3.633445000      0.216202000
C        6.967362000      1.524114000     -0.670823000
H        5.599699000     -0.133348000     -0.479723000
H        4.236889000      3.632281000      1.100004000
H        6.373502000      4.694688000      0.418141000
H        7.734568000      0.924913000     -1.168233000
H        8.133036000      3.345438000     -0.722745000
O        0.975527000      2.832507000      0.177234000
H        2.973202000      1.598781000      1.559281000
H        3.620963000      0.018402000      1.120006000
C        0.772645000      3.306404000      1.456435000
H       -0.299989000      3.325141000      1.763137000
H        1.141636000      4.351028000      1.555712000
H        1.301083000      2.725964000      2.248684000
21
MeAcPh, G = -498.392164 a.u., no imaginary frequency
C       -0.658426000     -0.716489000      1.190580000
H       -0.683006000     -1.783705000      1.445226000
H       -0.836329000     -0.134563000      2.107461000
C       -1.809778000     -0.460405000      0.244246000
O       -2.504672000     -1.314000000     -0.249875000
O       -1.966490000      0.840935000      0.005032000
C        0.670614000     -0.334139000      0.584349000
C        3.115887000      0.380983000     -0.600859000
C        1.243944000      0.918275000      0.832963000
C        1.337680000     -1.222778000     -0.268207000
C        2.551741000     -0.869301000     -0.856331000
C        2.458335000      1.273484000      0.246421000
H        0.733677000      1.622150000      1.495907000
H        0.902497000     -2.205751000     -0.469998000
H        3.061136000     -1.576455000     -1.515908000
H        2.894945000      2.253509000      0.455161000
H        4.068669000      0.658185000     -1.058714000
C       -3.005102000      1.202339000     -0.894948000
H       -3.982528000      0.870129000     -0.516426000
H       -2.836994000      0.753955000     -1.884772000
H       -2.982138000      2.295257000     -0.968474000
