6
ethylene, -78.587458
C        0.000012000      0.665496000      0.000000000
H        0.923684000      1.239415000      0.000000000
H       -0.923638000      1.239449000      0.000000000
C       -0.000012000     -0.665496000      0.000000000
H       -0.923684000     -1.239415000      0.000000000
H        0.923638000     -1.239449000      0.000000000
12
MA, -306.467760
C        2.494185000     -0.010895000      0.000041000
H        2.533021000      1.074775000      0.000195000
H        3.435150000     -0.552650000     -0.000023000
C        1.319272000     -0.643884000     -0.000065000
H        1.241500000     -1.727066000     -0.000218000
C        0.046044000      0.120514000      0.000028000
O       -0.057749000      1.330771000      0.000183000
O       -1.014684000     -0.722038000     -0.000110000
C       -2.300818000     -0.084949000     -0.000070000
H       -2.420153000      0.540494000     -0.889057000
H       -3.030137000     -0.895620000     -0.000432000
H       -2.420387000      0.539889000      0.889315000
15
MMA, -345.786546
C        2.460871000      0.004330000      0.000006000
H        2.446643000      1.089292000      0.000214000
H        3.427143000     -0.492167000     -0.000193000
C        1.317467000     -0.691463000      0.000012000
C        0.042402000      0.095402000      0.000326000
O       -0.041870000      1.307398000      0.000286000
O       -1.041601000     -0.718192000     -0.000041000
C       -2.309760000     -0.046134000     -0.000132000
H       -2.411388000      0.582379000     -0.889015000
H       -3.060704000     -0.836928000     -0.000492000
H       -2.411754000      0.581915000      0.889038000
C        1.249389000     -2.196958000     -0.000267000
H        0.710920000     -2.570681000      0.877895000
H        0.710681000     -2.570347000     -0.878424000
H        2.254617000     -2.628409000     -0.000487000
72
A, -2366.474390
O        3.311416000      7.266339000     13.645061000
O        4.933034000      5.621009000      9.392774000
O        5.743427000      3.772942000     14.413618000
P        5.531158000      5.910805000     12.281027000
P        6.498106000      4.984327000     14.958255000
N        6.514044000      6.183086000     13.707585000
C        7.213604000      7.445273000     13.892732000
C        8.576795000      7.561097000     13.590851000
H        9.126500000      6.706567000     13.216715000
C        9.232794000      8.779426000     13.777512000
H       10.290044000      8.858504000     13.542406000
C        8.535765000      9.888358000     14.259213000
H        9.048238000     10.835713000     14.398169000
C        7.176807000      9.775292000     14.562321000
H        6.627898000     10.633671000     14.938556000
C        6.517287000      8.559463000     14.383260000
H        5.466969000      8.459228000     14.629931000
C        6.679226000      5.396756000     10.953945000
C        6.221107000      5.259447000      9.619723000
C        7.081016000      4.768935000      8.630351000
H        6.741378000      4.676701000      7.605783000
C        8.378950000      4.381141000      8.964219000
H        9.033028000      3.997292000      8.186811000
C        8.829911000      4.469325000     10.280471000
H        9.833665000      4.151004000     10.542857000
C        7.977627000      4.968564000     11.263443000
H        8.317734000      5.010049000     12.290188000
C        2.136202000      7.638752000     14.366582000
H        2.252379000      8.625126000     14.830058000
H        2.020678000      6.883135000     15.143788000
H        1.255898000      7.637517000     13.714175000
C        4.400475000      5.521227000      8.071866000
H        4.419872000      4.485154000      7.714990000
H        4.951003000      6.163313000      7.374835000
H        3.368231000      5.863611000      8.145744000
C        4.814520000      7.520030000     11.849329000
C        3.700023000      8.007709000     12.574698000
C        3.092190000      9.209795000     12.195230000
H        2.229600000      9.584250000     12.733356000
C        3.611385000      9.941181000     11.126279000
H        3.134489000     10.875984000     10.845876000
C        4.732879000      9.491951000     10.428282000
H        5.141756000     10.074025000      9.608796000
C        5.323569000      8.283514000     10.788808000
H        6.191496000      7.927809000     10.244778000
C        8.209502000      4.524679000     15.328722000
C        9.008659000      5.200272000     16.264453000
C        8.730843000      3.413640000     14.641069000
C       10.319566000      4.782288000     16.492057000
H        8.613150000      6.036359000     16.829948000
C       10.041249000      2.999993000     14.877679000
H        8.101581000      2.867249000     13.945907000
C       10.837101000      3.686037000     15.798413000
H       10.932348000      5.306679000     17.219157000
H       10.435885000      2.134970000     14.352858000
H       11.855886000      3.358864000     15.984997000
C        5.688633000      5.619103000     16.455102000
C        4.664113000      4.811863000     16.980875000
C        6.046252000      6.801793000     17.127808000
C        4.003363000      5.187686000     18.151058000
H        4.398670000      3.888631000     16.477347000
C        5.381127000      7.169034000     18.297222000
H        6.829234000      7.445736000     16.745099000
C        4.359730000      6.365344000     18.809784000
H        3.216489000      4.554638000     18.550612000
H        5.664387000      8.083707000     18.809813000
H        3.848535000      6.654262000     19.723578000
C        2.776654000      4.489679000     11.510230000
H        3.054424000      3.992874000     10.577465000
H        1.936820000      3.971036000     12.001738000
H        2.520091000      5.533546000     11.326901000
Pd       4.224210000      4.183722000     12.884668000
78
Ct1_A, -2445.093393
O        3.262796000      7.002666000     13.670004000
O        4.981830000      5.709985000      9.379324000
O        5.621797000      3.886476000     14.617119000
P        5.561505000      5.871506000     12.290977000
P        6.483776000      5.074478000     15.035841000
N        6.562429000      6.176881000     13.709063000
C        7.290125000      7.427193000     13.872831000
C        8.683962000      7.470784000     13.732190000
H        9.236704000      6.569598000     13.498438000
C        9.370113000      8.673995000     13.909443000
H       10.450339000      8.693730000     13.799340000
C        8.674398000      9.842721000     14.221679000
H        9.210304000     10.778328000     14.351821000
C        7.286670000      9.801398000     14.372976000
H        6.737321000     10.703376000     14.626654000
C        6.597575000      8.600218000     14.208642000
H        5.525448000      8.562485000     14.355130000
C        6.740506000      5.502492000     10.931704000
C        6.291634000      5.416092000      9.590619000
C        7.177898000      5.041001000      8.574403000
H        6.841879000      4.990830000      7.545663000
C        8.499202000      4.716174000      8.884407000
H        9.174013000      4.422166000      8.085784000
C        8.945648000      4.755620000     10.203400000
H        9.968899000      4.489536000     10.448694000
C        8.064398000      5.143053000     11.212565000
H        8.405179000      5.153734000     12.238959000
C        2.094265000      7.293232000     14.435886000
H        2.177407000      8.269546000     14.926936000
H        2.039647000      6.511232000     15.193388000
H        1.194234000      7.268776000     13.810976000
C        4.463613000      5.677494000      8.050984000
H        4.547307000      4.674626000      7.616159000
H        4.977558000      6.402047000      7.408757000
H        3.411800000      5.950170000      8.139433000
C        4.755674000      7.457297000     11.905900000
C        3.602080000      7.825244000     12.638704000
C        2.907898000      8.995778000     12.313412000
H        2.014648000      9.278880000     12.857475000
C        3.378577000      9.815384000     11.285848000
H        2.834360000     10.724157000     11.045038000
C        4.535694000      9.485255000     10.580589000
H        4.906118000     10.135318000      9.794449000
C        5.214133000      8.308578000     10.892400000
H        6.113072000      8.046289000     10.345032000
C        8.163725000      4.502083000     15.406572000
C        8.912545000      4.943920000     16.507102000
C        8.702916000      3.522369000     14.551593000
C       10.192293000      4.433815000     16.732963000
H        8.499947000      5.668073000     17.200044000
C        9.980409000      3.017230000     14.782942000
H        8.113943000      3.142527000     13.722405000
C       10.728783000      3.476726000     15.870893000
H       10.764468000      4.779790000     17.588627000
H       10.387569000      2.256695000     14.123091000
H       11.723051000      3.078941000     16.052392000
C        5.781910000      5.904887000     16.491871000
C        4.644724000      5.304779000     17.058914000
C        6.314866000      7.064918000     17.082862000
C        4.046512000      5.858917000     18.191123000
H        4.243376000      4.400863000     16.614018000
C        5.711378000      7.612393000     18.215221000
H        7.190987000      7.548553000     16.666947000
C        4.578106000      7.012835000     18.769632000
H        3.171864000      5.383623000     18.625863000
H        6.130027000      8.507632000     18.665533000
H        4.115260000      7.440939000     19.654146000
C        2.964872000      4.211491000     11.312237000
H        3.440331000      3.741970000     10.447454000
H        2.029204000      3.703122000     11.561617000
H        2.780940000      5.268006000     11.112020000
C        3.726790000      1.767540000     13.018987000
H        4.684110000      1.364812000     13.338380000
H        3.387585000      1.494049000     12.024388000
C        2.904488000      2.408703000     13.904307000
H        1.880289000      2.662545000     13.648144000
H        3.193060000      2.521746000     14.945243000
Pd       4.226131000      4.018619000     12.908050000
78
TSt1_A, -2445.051107, i477.71
O       -0.955747000     -2.440083000      1.251711000
O       -3.907270000      0.893897000     -0.254258000
O        1.008959000     -0.470934000     -2.001354000
P       -1.068462000      0.234919000      0.086031000
P        1.771171000     -0.090430000     -0.727668000
N        0.644715000      0.523033000      0.417753000
C        1.130128000      1.061630000      1.678887000
C        1.649264000      2.361562000      1.754033000
H        1.703665000      2.978424000      0.865394000
C        2.119469000      2.861130000      2.969891000
H        2.519910000      3.869724000      3.013188000
C        2.073074000      2.074008000      4.121203000
H        2.433141000      2.468328000      5.066890000
C        1.567474000      0.774435000      4.048851000
H        1.535659000      0.149950000      4.937003000
C        1.106377000      0.266495000      2.834311000
H        0.737952000     -0.749769000      2.772110000
C       -1.776762000      1.898729000     -0.261944000
C       -3.174331000      2.031715000     -0.440157000
C       -3.731929000      3.263775000     -0.793814000
H       -4.803582000      3.369116000     -0.914870000
C       -2.901476000      4.365925000     -1.009210000
H       -3.344585000      5.317247000     -1.288775000
C       -1.520404000      4.243718000     -0.880652000
H       -0.872393000      5.095807000     -1.060411000
C       -0.970932000      3.014100000     -0.513148000
H        0.102968000      2.916492000     -0.428376000
C       -0.781791000     -3.812795000      1.597618000
H       -0.298166000     -3.916963000      2.575806000
H       -0.132553000     -4.229482000      0.826939000
H       -1.739649000     -4.346509000      1.603930000
C       -5.331380000      0.981815000     -0.246907000
H       -5.718782000      1.275885000     -1.229563000
H       -5.676862000      1.692074000      0.512724000
H       -5.687863000     -0.018451000      0.001410000
C       -1.794537000     -0.280349000      1.682611000
C       -1.697453000     -1.637977000      2.069408000
C       -2.310446000     -2.082518000      3.245667000
H       -2.246772000     -3.122294000      3.543732000
C       -3.005652000     -1.175742000      4.048589000
H       -3.476401000     -1.531183000      4.960813000
C       -3.092324000      0.169719000      3.693661000
H       -3.622208000      0.873737000      4.327409000
C       -2.488723000      0.606620000      2.515199000
H       -2.553436000      1.653287000      2.236848000
C        2.954515000      1.217426000     -1.135212000
C        4.269634000      1.250707000     -0.649643000
C        2.513356000      2.220215000     -2.018793000
C        5.125028000      2.288589000     -1.023363000
H        4.636020000      0.467281000      0.004298000
C        3.373411000      3.251790000     -2.388589000
H        1.508854000      2.177720000     -2.428331000
C        4.677988000      3.289737000     -1.886692000
H        6.142683000      2.308489000     -0.644989000
H        3.031042000      4.019517000     -3.076290000
H        5.348033000      4.093214000     -2.178695000
C        2.654743000     -1.529820000     -0.057962000
C        2.632700000     -2.695788000     -0.841880000
C        3.363583000     -1.529259000      1.156953000
C        3.300447000     -3.843939000     -0.413877000
H        2.099508000     -2.691730000     -1.786387000
C        4.030638000     -2.680564000      1.576480000
H        3.396242000     -0.643187000      1.780533000
C        3.999322000     -3.837913000      0.794645000
H        3.282778000     -4.738613000     -1.029671000
H        4.577921000     -2.671077000      2.514589000
H        4.524518000     -4.729820000      1.124177000
C       -3.115699000     -2.022499000     -1.801134000
H       -3.476455000     -1.007191000     -1.633206000
H       -3.914674000     -2.586107000     -2.274434000
H       -2.836485000     -2.532032000     -0.876648000
C       -2.179534000     -2.595617000     -3.528604000
H       -2.928444000     -2.127187000     -4.160839000
H       -2.368234000     -3.643299000     -3.313032000
C       -0.821298000     -2.203340000     -3.715243000
H       -0.038151000     -2.944869000     -3.564762000
H       -0.591020000     -1.424584000     -4.441218000
Pd      -1.012049000     -1.177345000     -1.928107000
78
Pt1_A, -2445.093126
O        2.889605000      8.634605000     12.606917000
O        4.504339000      6.633042000      8.787925000
O        5.163691000      6.327823000     14.086836000
P        5.342962000      7.681362000     11.323473000
P        6.270289000      7.388898000     14.149071000
N        6.353175000      8.246516000     12.654332000
C        7.060990000      9.519139000     12.668220000
C        8.463167000      9.546975000     12.693163000
H        9.022860000      8.618003000     12.690479000
C        9.142299000     10.765997000     12.745176000
H       10.228271000     10.772768000     12.764023000
C        8.430656000     11.966467000     12.768635000
H        8.959608000     12.914332000     12.801856000
C        7.034785000     11.940743000     12.759281000
H        6.471851000     12.868898000     12.794322000
C        6.350323000     10.725416000     12.723447000
H        5.268137000     10.710553000     12.749718000
C        6.449745000      7.362157000      9.893507000
C        5.857878000      6.794656000      8.737924000
C        6.644923000      6.439817000      7.638451000
H        6.192892000      6.008518000      6.753102000
C        8.026168000      6.642167000      7.679561000
H        8.628421000      6.364326000      6.819509000
C        8.625782000      7.196067000      8.807749000
H        9.698219000      7.361033000      8.837247000
C        7.836180000      7.550659000      9.903835000
H        8.306047000      7.995627000     10.769469000
C        1.698103000      8.864550000     13.354787000
H        1.696694000      9.865967000     13.801014000
H        1.697975000      8.113621000     14.145427000
H        0.806056000      8.738820000     12.730012000
C        3.816127000      6.198026000      7.617653000
H        4.113438000      5.181423000      7.333240000
H        3.994807000      6.880230000      6.778669000
H        2.756396000      6.210240000      7.875784000
C        4.328295000      9.109877000     10.800485000
C        3.145831000      9.411991000     11.517160000
C        2.327648000     10.470752000     11.107991000
H        1.419685000     10.709024000     11.649033000
C        2.684151000     11.231736000      9.992188000
H        2.040434000     12.051085000      9.684989000
C        3.848333000     10.950318000      9.279241000
H        4.124260000     11.547035000      8.415662000
C        4.660778000      9.892863000      9.687821000
H        5.568284000      9.670351000      9.136090000
C        7.881423000      6.615018000     14.448314000
C        8.404618000      6.523137000     15.747757000
C        8.543833000      5.968890000     13.389088000
C        9.583087000      5.811648000     15.979153000
H        7.897069000      7.002798000     16.578046000
C        9.718244000      5.257885000     13.627297000
H        8.145643000      6.023813000     12.380179000
C       10.240778000      5.181643000     14.921916000
H        9.984507000      5.749896000     16.986259000
H       10.226189000      4.763858000     12.804162000
H       11.157955000      4.629338000     15.104867000
C        5.903433000      8.543437000     15.495437000
C        4.641251000      8.433349000     16.102154000
C        6.814260000      9.510802000     15.954517000
C        4.292628000      9.287009000     17.148752000
H        3.952304000      7.668793000     15.759657000
C        6.456891000     10.360929000     17.000238000
H        7.796261000      9.604077000     15.502684000
C        5.197888000     10.251204000     17.596377000
H        3.318885000      9.192603000     17.620625000
H        7.163497000     11.107097000     17.351237000
H        4.926406000     10.912759000     18.414080000
C        3.335787000      3.984549000     12.877128000
H        4.082741000      3.284858000     13.251193000
H        2.562263000      4.248476000     13.596994000
C        2.978347000      3.922642000     11.454805000
H        1.915332000      4.103009000     11.266674000
H        3.426959000      4.935068000     10.913503000
C        3.555032000      2.783330000     10.610886000
H        3.039769000      1.850430000     10.861748000
H        3.421511000      2.967649000      9.540661000
H        4.622742000      2.649580000     10.808612000
Pd       4.281431000      5.725560000     12.262061000
78
TSct1_A, -2445.067198, i-84.56
O        1.165575000      2.589281000      0.222892000
O        3.847350000     -0.972455000     -0.001373000
O       -0.955581000      0.777726000     -1.845399000
P        1.062092000     -0.317803000      0.217271000
P       -1.739228000      0.093357000     -0.725710000
N       -0.672392000     -0.442458000      0.520596000
C       -1.272855000     -0.739411000      1.813032000
C       -2.000076000     -1.924243000      2.000093000
H       -2.107208000     -2.627859000      1.181728000
C       -2.608396000     -2.191828000      3.228255000
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Cc1_A, -2445.085185
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TSc1_A, -2445.064001, i328.66
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C       -1.471103000      4.260260000     -0.199391000
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C       -0.948941000      2.973861000     -0.063314000
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C        8.279042000      5.949330000     14.749054000
C        9.061344000      6.329112000     15.848744000
C        8.786469000      5.007452000     13.834077000
C       10.341535000      5.796096000     16.016169000
H        8.675448000      7.027060000     16.583148000
C       10.063977000      4.479688000     14.005820000
H        8.175173000      4.674761000     13.000123000
C       10.845536000      4.877621000     15.095296000
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H       10.446730000      3.750946000     13.297102000
H       11.840572000      4.463256000     15.229635000
C        6.039525000      7.515997000     15.902979000
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C        6.677383000      8.679580000     16.370099000
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C        6.184875000      9.340474000     17.495717000
H        7.551839000      9.074672000     15.865517000
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H        6.682504000     10.238297000     17.850437000
H        4.686115000      9.366439000     19.044783000
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H        2.815379000      4.203654000     10.812619000
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H        5.397094000      1.995952000      9.108491000
H        5.508632000      2.517287000     10.799474000
C        1.383537000      4.426587000     13.603772000
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H        0.398928000      4.816297000     13.844928000
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O        3.969037000      3.105720000     13.008873000
O        3.143127000      1.358767000     14.132961000
C        4.384304000      0.655734000     13.907799000
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H        4.260175000     -0.305816000     14.403635000
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90
21MACt2_A, -2751.586355
O        3.216759000      8.305992000     12.934301000
O        5.088921000      7.253644000      8.610626000
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P        6.516833000      6.410127000     14.316198000
N        6.567334000      7.526971000     12.998419000
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C        8.700196000      8.796096000     12.877174000
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90
21MATSt2_A, -2751.553625, i376.42
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21MAPt2_A, -2751.585492
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H        3.086721000      5.973116000      9.272572000
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H       -1.888681000      5.787843000     12.682298000
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12MACt2_A, -2751.584969
O        3.123942000      7.988146000     12.435431000
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12MACc2_A, -2751.578608
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C        3.766251000      0.862471000      3.198054000
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12MATSc2_A, -2751.561082, i297.85
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C        4.838228000      1.408163000      1.302378000
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90
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C        4.255297000      1.952744000      2.151022000
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C        3.611194000      2.621827000      3.193934000
H        4.207264000      3.082486000      3.976251000
C        2.220219000      2.682041000      3.241785000
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H       -6.343933000      1.327730000     -0.994163000
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O       -1.146089000     -3.665453000     -1.582293000
O       -2.210273000     -4.256805000      0.319193000
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H       -4.174250000     -4.739528000      0.294515000
H       -3.741759000     -3.385305000     -0.799612000
H        3.680961000     -4.119801000      1.300599000
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93
21MMAPt2_A, -2790.901227
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P       -1.769330000      0.297395000      0.565165000
N       -0.516583000      1.259385000     -0.108241000
C       -0.821187000      2.512666000     -0.782221000
C       -0.530903000      3.743152000     -0.177428000
H       -0.080176000      3.770071000      0.807198000
C       -0.805586000      4.936176000     -0.849675000
H       -0.575263000      5.884062000     -0.371835000
C       -1.370047000      4.912027000     -2.125729000
H       -1.585158000      5.841314000     -2.644947000
C       -1.648165000      3.686778000     -2.734873000
H       -2.076135000      3.657771000     -3.732675000
C       -1.368944000      2.492033000     -2.072016000
H       -1.570888000      1.540382000     -2.549889000
C        2.104029000      1.411230000      1.067038000
C        3.507259000      1.230972000      1.077269000
C        4.285238000      1.794106000      2.094387000
H        5.362680000      1.677808000      2.091401000
C        3.668525000      2.493066000      3.133777000
H        4.281545000      2.919778000      3.922282000
C        2.281764000      2.626807000      3.172040000
H        1.800503000      3.149533000      3.992551000
C        1.510732000      2.081840000      2.144450000
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C        0.299756000     -1.613612000     -3.856580000
H       -0.299014000     -1.095824000     -4.615165000
H       -0.271752000     -2.432135000     -3.418822000
H        1.216858000     -2.000038000     -4.316679000
C        5.427319000      0.432256000     -0.128874000
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H        5.837945000      1.441642000     -0.246150000
H        5.584854000     -0.135257000     -1.046505000
C        1.696866000      1.133412000     -1.838151000
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C        1.841931000      0.748713000     -4.240599000
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C        2.461378000      2.295681000     -1.998102000
H        2.699977000      2.896867000     -1.126461000
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C       -2.525101000      2.334202000      2.391877000
C       -2.383581000      0.062967000      3.242743000
C       -2.915101000      2.777658000      3.655587000
H       -2.427140000      3.051007000      1.582923000
C       -2.772309000      0.516050000      4.504063000
H       -2.172989000     -0.988277000      3.077607000
C       -3.039346000      1.870359000      4.711244000
H       -3.122253000      3.831807000      3.815377000
H       -2.866434000     -0.190112000      5.323762000
H       -3.344129000      2.220161000      5.693342000
C       -3.203234000      0.304562000     -0.540360000
C       -3.208752000     -0.626968000     -1.595522000
C       -4.299139000      1.161696000     -0.361986000
C       -4.293696000     -0.677515000     -2.469702000
H       -2.381997000     -1.319322000     -1.720279000
C       -5.379334000      1.105322000     -1.243522000
H       -4.321171000      1.863895000      0.464400000
C       -5.376148000      0.190648000     -2.297992000
H       -4.297262000     -1.400651000     -3.280208000
H       -6.225013000      1.771411000     -1.100891000
H       -6.220644000      0.146309000     -2.979786000
C        2.633697000     -3.592932000     -0.339362000
H        3.118715000     -3.517353000     -1.319391000
H        2.492054000     -2.504840000     -0.057788000
C        3.620986000     -4.165755000      0.685828000
H        3.838787000     -5.200431000      0.384748000
C        1.309545000     -4.404295000     -0.490266000
H        1.010179000     -4.411024000     -1.541045000
H        1.500460000     -5.450817000     -0.205812000
C        0.153425000     -3.833313000      0.332894000
C       -1.160928000     -3.921635000     -0.389902000
O       -1.298528000     -3.699654000     -1.587323000
O       -2.178892000     -4.262324000      0.413277000
C       -3.477370000     -4.348875000     -0.203472000
H       -3.451340000     -5.037280000     -1.051444000
H       -4.142392000     -4.721211000      0.575425000
H       -3.800165000     -3.362280000     -0.544294000
H        3.145048000     -4.230583000      1.671405000
C        4.921077000     -3.365943000      0.791246000
H        5.440563000     -3.322649000     -0.173717000
H        4.723084000     -2.336524000      1.114419000
H        5.603723000     -3.819779000      1.516991000
C        0.138215000     -4.150099000      1.815022000
H       -0.665023000     -3.619067000      2.329695000
H       -0.019782000     -5.227953000      1.974759000
H        1.090059000     -3.888982000      2.289080000
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93
21MMACc2'_A, -2790.891563
O        2.787491000      9.179564000     12.618755000
O        4.029264000      7.867176000      8.370180000
O        4.743699000      6.379797000     13.684089000
P        5.011840000      8.053704000     11.096109000
P        5.975389000      7.280553000     13.827210000
N        6.159105000      8.268980000     12.431124000
C        7.070512000      9.398613000     12.556772000
C        8.457920000      9.196500000     12.511047000
H        8.856072000      8.197595000     12.373128000
C        9.333826000     10.271960000     12.672218000
H       10.405433000     10.098655000     12.634713000
C        8.835981000     11.559672000     12.876005000
H        9.517698000     12.396841000     12.993819000
C        7.456102000     11.762167000     12.938940000
H        7.058007000     12.757108000     13.115827000
C        6.576578000     10.688777000     12.795232000
H        5.509560000     10.848480000     12.880460000
C        6.044550000      7.810543000      9.589170000
C        5.383539000      7.698144000      8.341540000
C        6.105332000      7.428283000      7.175012000
H        5.599169000      7.354647000      6.219614000
C        7.488434000      7.243898000      7.238795000
H        8.038971000      7.033367000      6.326485000
C        8.153032000      7.326939000      8.459008000
H        9.228071000      7.186094000      8.512629000
C        7.428307000      7.607950000      9.619732000
H        7.952693000      7.685975000     10.560897000
C        1.652952000      9.460048000     13.432986000
H        1.817104000     10.351655000     14.049805000
H        1.530484000      8.588249000     14.076264000
H        0.750635000      9.594568000     12.824773000
C        3.329093000      8.003336000      7.137130000
H        3.349402000      7.071800000      6.558802000
H        3.746587000      8.817881000      6.534104000
H        2.298927000      8.241542000      7.404767000
C        4.252146000      9.705466000     10.848303000
C        3.152573000     10.074888000     11.659067000
C        2.522076000     11.310665000     11.471291000
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C        2.986371000     12.183774000     10.485119000
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C        4.074752000     11.839611000      9.685057000
H        4.438999000     12.523869000      8.925160000
C        4.698542000     10.606355000      9.873608000
H        5.549331000     10.338443000      9.255627000
C        7.470179000      6.269970000     14.014614000
C        8.041577000      6.040364000     15.275487000
C        7.976921000      5.588057000     12.893432000
C        9.116593000      5.159194000     15.408000000
H        7.651276000      6.543466000     16.153614000
C        9.048048000      4.708201000     13.032106000
H        7.535623000      5.745298000     11.913811000
C        9.621743000      4.495833000     14.289551000
H        9.555998000      4.991521000     16.386818000
H        9.435431000      4.187207000     12.161325000
H       10.458278000      3.811207000     14.395527000
C        5.776544000      8.321562000     15.298258000
C        4.526795000      8.285197000     15.938395000
C        6.800015000      9.133561000     15.817789000
C        4.302183000      9.057734000     17.078005000
H        3.747969000      7.640213000     15.546298000
C        6.566696000      9.902970000     16.957101000
H        7.774212000      9.168217000     15.341426000
C        5.319725000      9.867306000     17.586445000
H        3.336515000      9.019544000     17.573862000
H        7.360588000     10.528524000     17.354300000
H        5.144786000     10.465211000     18.476372000
C        2.574640000      4.643971000     12.926818000
H        2.766513000      4.875831000     13.979013000
H        1.531675000      4.859700000     12.668290000
C        2.984321000      3.226827000     12.561618000
H        2.273463000      2.541932000     13.055218000
H        2.851528000      3.058244000     11.484614000
C        4.406957000      2.840085000     12.981619000
H        4.549514000      2.980067000     14.059285000
H        4.613351000      1.789794000     12.747284000
H        5.156270000      3.456665000     12.472184000
C        4.407255000      4.236688000      9.140981000
H        4.672971000      4.754568000     10.058256000
H        5.166476000      3.603978000      8.690613000
C        3.197928000      4.362570000      8.575572000
C        2.183717000      5.240371000      9.220202000
O        2.253307000      5.814849000     10.311941000
O        1.087600000      5.370009000      8.473238000
C        0.008639000      6.163740000      9.010547000
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H       -0.771328000      6.134276000      8.250920000
H       -0.346856000      5.729310000      9.947626000
C        2.806354000      3.654191000      7.300493000
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H        2.534067000      4.364532000      6.512239000
H        3.634371000      3.038103000      6.940638000
Pd       3.611759000      6.121651000     11.934539000 
93
21MMACc2_A, -2790.891198
O        2.980715000      9.219834000     12.240787000
O        4.685344000      7.722546000      8.084716000
O        4.811215000      6.336002000     13.542038000
P        5.266423000      7.948725000     10.967929000
P        5.945051000      7.325622000     13.820297000
N        6.266402000      8.239691000     12.402058000
C        7.170626000      9.374291000     12.546437000
C        8.554680000      9.168428000     12.647086000
H        8.959518000      8.164101000     12.608039000
C        9.418106000     10.250456000     12.829451000
H       10.486854000     10.073260000     12.906891000
C        8.912799000     11.548939000     12.906929000
H        9.586231000     12.390418000     13.040500000
C        7.534928000     11.756984000     12.822952000
H        7.128538000     12.761256000     12.900155000
C        6.665999000     10.678035000     12.658666000
H        5.597653000     10.845896000     12.631518000
C        6.473930000      7.587635000      9.619336000
C        6.015640000      7.471741000      8.284667000
C        6.891350000      7.108150000      7.257497000
H        6.539920000      7.033925000      6.235283000
C        8.227209000      6.825008000      7.548907000
H        8.897639000      6.539897000      6.743542000
C        8.690168000      6.898078000      8.859538000
H        9.725904000      6.671686000      9.092441000
C        7.813221000      7.274447000      9.878384000
H        8.178400000      7.329996000     10.893293000
C        1.842749000      9.617842000     13.001918000
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H        1.666249000      8.809758000     13.711862000
H        0.960786000      9.743531000     12.362690000
C        4.184455000      7.776789000      6.748800000
H        4.258873000      6.801026000      6.254749000
H        4.719029000      8.530393000      6.160000000
H        3.135336000      8.060646000      6.837238000
C        4.579247000      9.597417000     10.550047000
C        3.437536000     10.045842000     11.255987000
C        2.860424000     11.283594000     10.950536000
H        1.984973000     11.633043000     11.484781000
C        3.421258000     12.081579000      9.950618000
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C        4.553902000     11.660871000      9.255499000
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C        5.124300000     10.425241000      9.560888000
H        6.012481000     10.100892000      9.028998000
C        7.449332000      6.421465000     14.278190000
C        7.994176000      6.476211000     15.569367000
C        8.010449000      5.547162000     13.328421000
C        9.098674000      5.686834000     15.897731000
H        7.559492000      7.125276000     16.321347000
C        9.110138000      4.760713000     13.662539000
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C        9.658736000      4.833547000     14.947224000
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H        9.536818000      4.087746000     12.924543000
H       10.516714000      4.219873000     15.206004000
C        5.469944000      8.424704000     15.182481000
C        4.183355000      8.246481000     15.717809000
C        6.318620000      9.404776000     15.727869000
C        3.748281000      9.044588000     16.776184000
H        3.540056000      7.474770000     15.308736000
C        5.874894000     10.198663000     16.785404000
H        7.320410000      9.549991000     15.338408000
C        4.591648000     10.021522000     17.308731000
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H        6.534629000     10.953641000     17.202681000
H        4.253714000     10.639273000     18.135874000
C        3.130892000      4.184492000     12.754258000
H        3.552766000      4.450033000     13.726579000
H        2.041415000      4.238086000     12.789847000
C        3.640432000      2.847843000     12.249553000
H        3.301212000      2.098071000     12.985057000
H        3.142309000      2.573570000     11.313946000
C        5.163874000      2.742254000     12.111777000
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H        5.461945000      1.720615000     11.852322000
H        5.538833000      3.409215000     11.325034000
C        3.275605000      5.132095000      9.714690000
H        3.367242000      4.052182000      9.723846000
H        3.943177000      5.685213000      9.063636000
C        2.102948000      5.723088000     10.168348000
C        0.998209000      4.799938000     10.634093000
O        0.986151000      3.600600000     10.452850000
O        0.005308000      5.478545000     11.236432000
C       -1.129441000      4.685901000     11.645397000
H       -0.825434000      3.939873000     12.383500000
H       -1.835164000      5.393493000     12.079182000
H       -1.567413000      4.179707000     10.782079000
C        1.691164000      7.131917000      9.808981000
H        0.916068000      7.087944000      9.031199000
H        1.256267000      7.654446000     10.662677000
H        2.536496000      7.704173000      9.425995000
Pd       3.803109000      5.869209000     11.712834000
93
21MMATSc2_A, -2790.871381, i224.76
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H       -1.166455000     -4.117165000      0.828218000
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21MMAPc2_A, -2790.911505
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P        6.318235000      7.173974000     13.829566000
N        6.422333000      8.221038000     12.464766000
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C        8.608467000      9.388120000     12.352956000
H        9.089019000      8.450304000     12.105064000
C        9.373477000     10.549896000     12.470456000
H       10.446042000     10.502265000     12.306908000
C        8.765025000     11.764110000     12.792337000
H        9.362057000     12.667334000     12.877981000
C        7.386067000     11.811564000     13.008561000
H        6.905214000     12.750464000     13.267117000
C        6.617391000     10.652384000     12.901901000
H        5.551480000     10.686656000     13.091378000
C        6.635316000      7.696030000      9.679380000
C        6.348648000      7.930096000      8.311299000
C        7.307348000      7.635852000      7.332423000
H        7.097609000      7.835223000      6.288519000
C        8.527716000      7.067026000      7.691248000
H        9.255499000      6.839468000      6.917893000
C        8.803368000      6.775236000      9.026461000
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C        7.858868000      7.086361000     10.000926000
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C        1.803865000      8.864928000     13.209609000
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H        1.768244000      7.977901000     13.841191000
H        0.956517000      8.851424000     12.518674000
C        4.771980000      8.704555000      6.665724000
H        4.799007000      7.797396000      6.051348000
H        5.438942000      9.461846000      6.237584000
H        3.753117000      9.089465000      6.701494000
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C        9.629603000      4.822201000     13.654105000
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H        9.928372000      3.944597000     13.088258000
H       11.470355000      4.927709000     14.772564000
C        5.690522000      8.067097000     15.280251000
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C        6.270647000      9.225287000     15.829026000
C        4.019654000      8.090240000     17.042512000
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C        5.721935000      9.806000000     16.972320000
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21MMAPc2'_A, -2790.928201
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C        9.677627000      5.397232000     16.009609000
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H        8.997212000      3.749948000     14.792434000
H       10.542089000      4.861661000     16.391357000
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C        4.121716000      8.560364000     16.102719000
C        6.051481000     10.011993000     15.852186000
C        3.578903000      9.447935000     17.032935000
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12MMACt2_A, -2790.903279
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P        6.685328000      6.474972000     14.262394000
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C        8.365919000      9.363338000     12.937340000
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C        8.001683000     11.629532000     13.711668000
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C        6.682951000     11.303697000     14.039759000
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C        6.205927000     10.011907000     13.822783000
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C        6.940189000      7.098452000     10.279556000
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C        7.635407000      6.894301000      7.947853000
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C        8.919244000      6.536047000      8.359209000
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C        9.221136000      6.431738000      9.715191000
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C        8.232850000      6.709743000     10.658670000
H        8.470507000      6.614252000     11.710938000
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H        1.488062000      7.322769000     13.625974000
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C        5.027636000      7.692920000      7.195522000
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H        5.647599000      8.489820000      6.768818000
H        3.982456000      8.003438000      7.191484000
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C        2.789062000     10.277613000     11.442909000
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C        5.330150000      9.853349000     10.370545000
H        6.320997000      9.693677000      9.958878000
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C        8.768658000      4.722626000     13.816731000
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H       10.338141000      3.300278000     13.440654000
H       12.093278000      4.675538000     14.540536000
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C        5.214014000      6.307787000     16.553106000
C        6.666360000      8.255184000     16.513037000
C        4.789823000      6.660210000     17.835809000
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H        7.389151000      8.892380000     16.018101000
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H        6.630679000      9.487994000     18.272237000
H        4.965359000      8.072799000     19.455625000
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H        9.773158000      5.864568000     17.180728000
H       10.141569000      4.555961000     13.097713000
H       10.959572000      4.540607000     15.445436000
C        5.833106000      8.649722000     15.351590000
C        4.521197000      8.529310000     15.839170000
C        6.697085000      9.607115000     15.912137000
C        4.077099000      9.361437000     16.866912000
H        3.866529000      7.773972000     15.417865000
C        6.244891000     10.435310000     16.938911000
H        7.716887000      9.708457000     15.556099000
C        4.936878000     10.315012000     17.415414000
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H        6.916155000     11.172870000     17.368690000
H        4.591619000     10.959632000     18.218679000
C        1.448290000      5.132061000     11.852422000
H        1.167307000      6.109157000     12.267653000
H        1.523198000      5.229900000     10.769994000
C        0.329111000      4.110509000     12.181531000
H       -0.577002000      4.445999000     11.661787000
H        0.599802000      3.145611000     11.737907000
C        0.026993000      3.946027000     13.674818000
H       -0.238004000      4.905737000     14.136840000
H       -0.816696000      3.264329000     13.825884000
H        0.880276000      3.533291000     14.226159000
C        2.775821000      4.731075000     12.447772000
H        2.882576000      4.927178000     13.514969000
H        3.969706000      6.158450000     10.254297000
C        3.774978000      3.941136000     11.908167000
C        3.658847000      3.387059000     10.505907000
O        2.670302000      3.433128000      9.802261000
O        4.803432000      2.781357000     10.132714000
C        4.783637000      2.169516000      8.829914000
H        4.626039000      2.926277000      8.056935000
H        5.760036000      1.699499000      8.715513000
H        3.985359000      1.425974000      8.770093000
C        4.853773000      3.341138000     12.790036000
H        4.886530000      3.842779000     13.759482000
H        4.640762000      2.276050000     12.951282000
H        5.840712000      3.401220000     12.326403000
Pd       4.436097000      6.212358000     11.717589000
75
Ct1_AH, -2405.782471
O        3.071882000      8.971682000     12.596723000
O        4.662958000      7.616701000      8.459501000
O        5.194689000      6.300182000     13.790966000
P        5.478516000      8.013988000     11.223378000
P        6.305953000      7.319368000     14.034659000
N        6.489452000      8.318531000     12.629953000
C        7.294368000      9.525200000     12.776677000
C        8.693836000      9.440221000     12.812706000
H        9.181822000      8.476491000     12.721416000
C        9.464026000     10.590143000     12.996630000
H       10.546758000     10.509449000     13.023595000
C        8.847443000     11.834188000     13.139954000
H        9.448080000     12.728869000     13.274585000
C        7.454141000     11.919617000     13.120328000
H        6.964172000     12.880250000     13.249281000
C        6.678604000     10.771708000     12.954856000
H        5.598591000     10.839678000     12.977448000
C        6.592268000      7.740669000      9.797609000
C        6.013249000      7.502644000      8.525039000
C        6.824995000      7.175112000      7.433006000
H        6.386453000      6.994972000      6.458795000
C        8.207358000      7.080247000      7.596353000
H        8.825859000      6.828074000      6.739918000
C        8.790993000      7.304811000      8.841764000
H        9.866567000      7.233508000      8.968113000
C        7.981444000      7.627495000      9.930732000
H        8.436835000      7.799739000     10.895037000
C        1.876344000      9.187192000     13.344519000
H        1.929118000     10.122583000     13.913474000
H        1.805803000      8.345873000     14.034166000
H        0.997394000      9.200323000     12.690099000
C        3.998774000      7.377588000      7.219858000
H        4.173222000      6.354370000      6.867882000
H        4.322791000      8.092613000      6.454908000
H        2.937209000      7.518383000      7.424534000
C        4.571938000      9.555066000     10.874652000
C        3.404484000      9.854777000     11.615268000
C        2.678901000     11.018288000     11.335745000
H        1.780402000     11.256282000     11.892299000
C        3.118070000     11.885271000     10.333009000
H        2.546309000     12.785662000     10.127187000
C        4.273683000     11.608065000      9.603567000
H        4.613650000     12.288004000      8.829074000
C        4.991391000     10.445143000      9.877745000
H        5.890223000     10.223184000      9.311967000
C        7.887741000      6.484845000     14.331066000
C        8.458699000      6.416864000     15.610746000
C        8.480747000      5.774257000     13.271022000
C        9.618294000      5.667555000     15.821157000
H        8.002530000      6.940811000     16.443578000
C        9.635936000      5.026982000     13.487809000
H        8.039925000      5.802839000     12.278746000
C       10.208470000      4.976462000     14.762979000
H       10.056215000      5.623494000     16.813871000
H       10.088640000      4.481713000     12.664794000
H       11.110014000      4.394175000     14.929809000
C        5.897840000      8.362433000     15.459518000
C        4.633424000      8.167554000     16.039852000
C        6.772690000      9.318165000     16.006232000
C        4.245993000      8.924933000     17.145361000
H        3.971731000      7.412864000     15.628580000
C        6.377165000     10.071297000     17.111236000
H        7.757476000      9.475984000     15.579414000
C        5.115596000      9.877524000     17.679819000
H        3.270385000      8.764030000     17.594888000
H        7.056672000     10.807747000     17.529805000
H        4.814826000     10.463793000     18.543403000
H        3.638943000      6.137832000     10.414206000
Pd       4.238501000      6.144227000     11.831925000
C        2.711067000      4.576498000     12.566302000
H        2.713744000      4.772660000     13.635145000
H        1.797379000      4.801224000     12.023545000
C        3.735358000      3.887441000     11.979026000
H        3.670652000      3.541781000     10.951917000
H        4.575992000      3.527723000     12.566535000
75
Cc1_AH, -2405.765407
O        3.050885000      8.810190000     12.566468000
O        4.689313000      7.484607000      8.480569000
O        5.193211000      6.316320000     13.840703000
P        5.490240000      7.932722000     11.234761000
P        6.327071000      7.328289000     14.047598000
N        6.503944000      8.296302000     12.631234000
C        7.295083000      9.512993000     12.768554000
C        8.694553000      9.440936000     12.828169000
H        9.191596000      8.479594000     12.760945000
C        9.452342000     10.600532000     13.003620000
H       10.535174000     10.529598000     13.048892000
C        8.823122000     11.841347000     13.115768000
H        9.413777000     12.743478000     13.244617000
C        7.429585000     11.913917000     13.072641000
H        6.929544000     12.872300000     13.177563000
C        6.666041000     10.756815000     12.914810000
H        5.585248000     10.816232000     12.918501000
C        6.625572000      7.724169000      9.804162000
C        6.055600000      7.474642000      8.532103000
C        6.870377000      7.231099000      7.422968000
H        6.434326000      7.049291000      6.447883000
C        8.258998000      7.212688000      7.571880000
H        8.882727000      7.019585000      6.704106000
C        8.837263000      7.434702000      8.818622000
H        9.916102000      7.420585000      8.936633000
C        8.019383000      7.686641000      9.921896000
H        8.474609000      7.869314000     10.884351000
C        1.863013000      9.001963000     13.333988000
H        1.916879000      9.926812000     13.919652000
H        1.806743000      8.145666000     14.006195000
H        0.975037000      9.022676000     12.691680000
C        4.047561000      7.408921000      7.206835000
H        4.230763000      6.441609000      6.724630000
H        4.383662000      8.218612000      6.549888000
H        2.980775000      7.520108000      7.403732000
C        4.556326000      9.463511000     10.873077000
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C        2.618135000     10.869839000     11.338086000
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H        4.531464000     12.221330000      8.858270000
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C        8.502612000      5.780683000     13.281834000
C        9.570022000      5.582159000     15.857223000
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C        6.823347000      9.322280000     16.009280000
C        4.298190000      8.963209000     17.163512000
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H        3.481670000      4.706726000     12.709191000
Pd       4.198192000      5.916725000     12.035782000
C        2.679022000      5.729856000     10.463638000
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H        1.765210000      5.407730000     10.954034000
C        3.694676000      4.826952000     10.191117000
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H        4.485843000      5.081263000      9.492864000
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TSc1_AH, -2405.761806, i79.62
O        0.912086000      2.667052000      0.539707000
O        3.985641000     -0.832923000     -0.279397000
O       -1.086805000      0.073823000     -2.110002000
P        1.103272000     -0.180512000     -0.046561000
P       -1.777854000     -0.052224000     -0.744884000
N       -0.577928000     -0.449083000      0.422104000
C       -0.972082000     -0.811732000      1.776225000
C       -1.430532000     -2.103887000      2.067884000
H       -1.507970000     -2.844606000      1.281811000
C       -1.811336000     -2.437569000      3.368726000
H       -2.166561000     -3.441971000      3.579349000
C       -1.734925000     -1.490875000      4.390973000
H       -2.026240000     -1.755494000      5.403131000
C       -1.287569000     -0.199836000      4.103693000
H       -1.231235000      0.547009000      4.890309000
C       -0.914095000      0.141790000      2.803607000
H       -0.584801000      1.148584000      2.579276000
C        1.863022000     -1.851958000     -0.124482000
C        3.262734000     -1.990417000     -0.286849000
C        3.832949000     -3.256660000     -0.453390000
H        4.905344000     -3.367010000     -0.560878000
C        3.017027000     -4.388475000     -0.498461000
H        3.472419000     -5.365063000     -0.633816000
C        1.634179000     -4.266349000     -0.387130000
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C        1.070637000     -3.003025000     -0.207022000
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H       -0.079033000      4.276203000     -0.159979000
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H        5.806032000     -1.487310000      0.508873000
H        5.762967000      0.122672000     -0.259351000
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H        3.802909000      0.162483000      4.136609000
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C       -2.624855000     -2.519856000     -1.613079000
C       -5.098594000     -2.442833000     -0.308707000
H       -4.518770000     -0.494537000      0.385684000
C       -3.507412000     -3.591906000     -1.727322000
H       -1.678447000     -2.534572000     -2.144595000
C       -4.741593000     -3.556275000     -1.071332000
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H       -3.238545000     -4.449086000     -2.337513000
H       -5.429333000     -4.391684000     -1.165435000
C       -2.624229000      1.497531000     -0.324860000
C       -2.721978000      2.451529000     -1.352851000
C       -3.202847000      1.767870000      0.928093000
C       -3.379919000      3.661232000     -1.125168000
H       -2.288901000      2.239073000     -2.324682000
C       -3.859911000      2.979146000      1.145615000
H       -3.141445000      1.046616000      1.735208000
C       -3.948409000      3.926299000      0.122250000
H       -3.455902000      4.390701000     -1.926312000
H       -4.306333000      3.180673000      2.115025000
H       -4.465849000      4.865508000      0.295665000
H        0.452773000      1.424864000     -3.703632000
Pd       0.845998000      0.900789000     -2.283821000
C        2.999442000      1.346353000     -2.464862000
H        3.386051000      1.301045000     -1.453690000
H        3.394006000      0.613125000     -3.163911000
C        2.322632000      2.462827000     -2.923891000
H        2.216680000      2.656631000     -3.985206000
H        2.109589000      3.296578000     -2.260760000
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Pc1_AH, -2405.793864
O        3.236310000      9.162742000     12.670247000
O        4.751250000      7.651105000      8.364469000
O        5.615460000      5.930324000     13.550980000
P        5.466706000      7.917534000     11.233988000
P        6.460235000      7.135449000     13.954268000
N        6.508786000      8.231847000     12.615109000
C        7.259974000      9.473163000     12.733173000
C        8.646939000      9.495326000     12.531773000
H        9.177145000      8.582930000     12.288976000
C        9.355628000     10.691272000     12.661276000
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C        8.689498000     11.873690000     12.986329000
H        9.242778000     12.803588000     13.079172000
C        7.309292000     11.853810000     13.198555000
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C        6.597982000     10.659875000     13.081364000
H        5.532865000     10.636839000     13.274545000
C        6.580362000      7.486680000      9.842427000
C        6.069682000      7.356137000      8.527215000
C        6.905075000      6.934969000      7.486748000
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C        8.235674000      6.605973000      7.749317000
H        8.870920000      6.275882000      6.932613000
C        8.740890000      6.684741000      9.045332000
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C        7.910526000      7.117681000     10.078445000
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H        2.084399000      8.785951000     14.279396000
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H        4.710836000      8.340948000      6.393059000
H        3.153133000      7.945890000      7.171491000
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C        2.895227000     11.119442000     11.261242000
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C        3.347932000     11.887485000     10.187015000
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C        8.938417000      7.129744000     15.342972000
C        8.674359000      5.572471000     13.498629000
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H        8.541507000      7.895779000     15.999380000
C        9.967495000      5.100552000     13.714316000
H        8.057063000      5.129458000     12.723182000
C       10.749849000      5.644110000     14.737468000
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H       10.360088000      4.300311000     13.093811000
H       11.755973000      5.271655000     14.907099000
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C        4.662500000      7.290972000     16.013109000
C        6.232454000      9.142675000     15.983798000
C        4.062417000      7.821095000     17.156005000
H        4.301840000      6.361764000     15.585167000
C        5.626835000      9.665005000     17.126834000
H        7.069046000      9.671628000     15.542386000
C        4.542656000      9.007580000     17.713231000
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H        6.005805000     10.585638000     17.560904000
H        4.078730000      9.416328000     18.606324000
H        2.797226000      4.588804000     12.087651000
Pd       4.201671000      6.139298000     11.891559000
C        2.184315000      4.874721000     11.170269000
H        1.183539000      5.048090000     11.575299000
H        2.201099000      3.964015000     10.564939000
C        2.769201000      6.076330000     10.466201000
H        3.198128000      5.891337000      9.482874000
H        2.159653000      6.980482000     10.478105000
81
Ct2_AH, -2484.404059
O        3.208081000      9.283646000     12.722373000
O        4.684370000      7.479049000      8.550200000
O        5.760092000      5.984406000     13.734461000
P        5.420013000      7.897853000     11.405873000
P        6.581319000      7.222808000     14.080207000
N        6.502072000      8.300944000     12.734894000
C        7.211255000      9.569936000     12.767835000
C        8.561908000      9.652236000     12.404777000
H        9.097372000      8.763552000     12.095312000
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H        3.279061000      5.023437000      9.321982000
Pd       4.101177000      6.128174000     12.226333000
C        2.374254000      5.250473000      9.895474000
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H        1.584432000      5.504313000      9.172083000
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H        4.663662000      3.669066000     13.225395000
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Cc2_AH, -2484.396553
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O        5.155974000      5.311652000      9.451601000
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P        6.296536000      5.268496000     15.158382000
N        6.525982000      6.236557000     13.752760000
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TSc2_AH, -2484.374328, i297.42
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C       -1.703811000     -2.939064000      0.556421000
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C       -2.209148000     -3.912840000      1.419888000
H       -2.588635000     -4.844333000      1.010301000
C       -2.224669000     -3.693694000      2.797949000
H       -2.612476000     -4.455927000      3.467353000
C       -1.744744000     -2.486794000      3.311037000
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C       -1.247648000     -1.506688000      2.452106000
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H       -2.948388000     -2.085806000     -4.673760000
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C       -3.475698000      0.802368000      1.663258000
C       -3.352911000      3.579195000      1.347478000
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C        8.596593000      9.423808000     12.488987000
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C        8.686817000     11.842641000     12.554112000
H        9.256769000     12.764962000     12.490988000
C        7.310046000     11.881442000     12.782634000
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C        6.576202000     10.698394000     12.871168000
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C        6.245809000      7.423301000     10.081017000
C        5.612259000      7.313286000      8.818351000
C        6.360130000      6.990021000      7.680136000
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C        7.728283000      6.739605000      7.788602000
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C        8.359538000      6.802639000      9.028526000
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C        7.614935000      7.138191000     10.158666000
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H        0.961294000      8.786782000     13.604679000
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TSc3_AH, -2563.001244, i289.68
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50
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O        2.748991000     -1.614407000      6.635753000
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C        2.280781000      3.003637000      6.149325000
C        0.887919000      3.055119000      6.347985000
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C        1.945673000     -1.535034000      8.931334000
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H        3.458775000     -3.402092000      7.445637000
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H        6.760341000     -0.031842000      7.422153000
H        5.246866000     -0.953907000      7.105564000
H        5.296258000      0.259263000      8.430705000
C        2.438799000      0.549531000      4.593954000
C        1.150791000     -0.013376000      4.435714000
C        3.294721000      0.584983000      3.485442000
C        0.764870000     -0.540580000      3.198511000
C        2.904356000      0.072362000      2.247193000
H        4.275170000      1.036807000      3.594891000
C        1.641171000     -0.495420000      2.112049000
H       -0.217382000     -0.980581000      3.072428000
H        3.585698000      0.118816000      1.403555000
H        1.321910000     -0.904893000      1.157431000
O        0.334336000     -0.007600000      5.528585000
C       -0.950970000     -0.604732000      5.433943000
H       -1.579918000     -0.091744000      4.695540000
H       -0.879570000     -1.668207000      5.173642000
H       -1.397260000     -0.503779000      6.424562000
Pd       5.305017000      1.517927000      6.136361000
56
Ct1_B, -2133.811035
P        2.989062000      1.416058000      6.080396000
S        4.469350000      4.376267000      6.988192000
O        5.318195000      3.776390000      5.863851000
O        4.458460000      3.493208000      8.179639000
O        4.771966000      5.797293000      7.199714000
O        2.726232000     -1.496214000      6.827001000
C        2.786863000      4.292651000      6.319072000
C        2.153517000      3.077506000      5.982675000
C        0.829818000      3.134929000      5.515762000
H        0.306899000      2.218920000      5.272803000
C        0.159718000      4.350562000      5.379554000
H       -0.865473000      4.359338000      5.019335000
C        0.804246000      5.542231000      5.705105000
H        0.291385000      6.493994000      5.596617000
C        2.114705000      5.508576000      6.178143000
H        2.641978000      6.417187000      6.446744000
C        2.359205000      0.685434000      7.648825000
C        1.983750000      1.534828000      8.695506000
H        2.030131000      2.607285000      8.554498000
C        1.583633000      1.026918000      9.933185000
H        1.304951000      1.709266000     10.730151000
C        1.558070000     -0.349297000     10.134850000
H        1.250818000     -0.759314000     11.093294000
C        1.935106000     -1.220315000      9.109686000
H        1.912847000     -2.290269000      9.281081000
C        2.342405000     -0.709424000      7.873225000
C        2.822599000     -2.898276000      7.017372000
H        1.844979000     -3.342245000      7.246841000
H        3.529466000     -3.147035000      7.819008000
H        3.189471000     -3.301778000      6.072269000
C        5.593736000     -0.447235000      6.032526000
H        6.608039000     -0.702116000      5.709466000
H        4.863905000     -0.944228000      5.392351000
H        5.446074000     -0.753391000      7.073254000
C        2.317507000      0.508609000      4.618005000
C        1.069984000     -0.154510000      4.551121000
C        3.138576000      0.483820000      3.483025000
C        0.692195000     -0.829977000      3.384464000
C        2.756960000     -0.169524000      2.309977000
H        4.103837000      0.981557000      3.530348000
C        1.534327000     -0.833530000      2.270723000
H       -0.259924000     -1.345390000      3.334517000
H        3.414469000     -0.165324000      1.446113000
H        1.222428000     -1.358872000      1.371986000
O        0.272515000     -0.073114000      5.653256000
C       -0.941293000     -0.808947000      5.690458000
H       -1.651146000     -0.456839000      4.930995000
H       -0.761803000     -1.882099000      5.549007000
H       -1.357907000     -0.637238000      6.684005000
C        7.589628000      1.840271000      6.550087000
H        7.867183000      0.932917000      7.078515000
H        7.505929000      2.748657000      7.138739000
C        7.527735000      1.881172000      5.183673000
H        7.397638000      2.826770000      4.665662000
H        7.762911000      1.010399000      4.578516000
Pd       5.382719000      1.590013000      5.967939000
56
TSt1_B, -2133.766337, i427.40
P        0.244178000      0.127510000     -0.066321000
S       -3.142558000      0.976454000     -0.178251000
O       -2.608497000      0.220618000      1.058012000
O       -3.318128000      0.065153000     -1.330859000
O       -4.275581000      1.833444000      0.191677000
O        2.540079000     -1.722918000      0.214834000
C       -1.786554000      2.103099000     -0.640247000
C       -0.420755000      1.752510000     -0.679143000
C        0.498552000      2.724817000     -1.114585000
H        1.554303000      2.479577000     -1.131935000
C        0.082622000      3.993130000     -1.514269000
H        0.817391000      4.719911000     -1.850568000
C       -1.270934000      4.324652000     -1.469734000
H       -1.606419000      5.313757000     -1.769475000
C       -2.197376000      3.382512000     -1.029665000
H       -3.252750000      3.623487000     -0.969619000
C        1.409376000     -0.412679000     -1.381745000
C        1.204253000     -0.047978000     -2.718141000
H        0.417841000      0.658724000     -2.961205000
C        1.994704000     -0.569972000     -3.745461000
H        1.816351000     -0.264938000     -4.772196000
C        3.006346000     -1.476413000     -3.441250000
H        3.631636000     -1.887634000     -4.229118000
C        3.220385000     -1.877025000     -2.119799000
H        4.003989000     -2.591938000     -1.896730000
C        2.418102000     -1.360975000     -1.097388000
C        3.560589000     -2.636175000      0.586012000
H        4.555538000     -2.247961000      0.333447000
H        3.420491000     -3.613488000      0.105981000
H        3.479212000     -2.747874000      1.668389000
C       -0.416124000     -3.360964000     -0.304983000
H        0.397486000     -3.089810000      0.370502000
H       -0.312908000     -2.903758000     -1.291303000
H       -0.390602000     -4.440208000     -0.431427000
C        1.170300000      0.638858000      1.448518000
C        2.465804000      1.203280000      1.487682000
C        0.481794000      0.470863000      2.657339000
C        3.040621000      1.559236000      2.713119000
C        1.046485000      0.840134000      3.880251000
H       -0.522806000      0.059222000      2.631669000
C        2.329562000      1.377552000      3.901928000
H        4.036698000      1.984982000      2.749598000
H        0.485123000      0.705767000      4.799790000
H        2.789729000      1.666044000      4.843316000
O        3.102126000      1.375839000      0.291269000
C        4.422302000      1.895983000      0.281602000
H        4.458674000      2.914114000      0.690005000
H        5.110613000      1.255445000      0.847954000
H        4.725293000      1.914038000     -0.766701000
C       -3.118852000     -2.753898000      0.834718000
H       -3.908203000     -2.365864000      0.194374000
H       -3.288458000     -2.658650000      1.906163000
C       -2.289704000     -3.810788000      0.355618000
H       -1.920924000     -4.525124000      1.087045000
H       -2.551608000     -4.250900000     -0.602760000
Pd      -1.520792000     -1.503879000      0.424998000
56
Pt1_B, -2133.803765
C       -3.123046000     -5.142043000      2.379216000
C       -2.376640000     -3.977824000      2.571722000
C       -2.026854000     -3.568574000      3.881626000
C       -2.445429000     -4.363906000      4.961107000
C       -3.198413000     -5.521215000      4.760720000
C       -3.533825000     -5.913111000      3.466890000
H       -3.372174000     -5.429210000      1.364038000
H       -2.180478000     -4.069817000      5.970012000
H       -3.514134000     -6.113476000      5.615408000
H       -4.112306000     -6.817338000      3.298415000
P       -0.899385000     -2.138506000      4.145431000
S       -2.018513000     -3.027625000      1.047951000
O       -2.459418000     -3.873584000     -0.067007000
O       -0.473820000     -2.872428000      0.998095000
O       -2.687849000     -1.725920000      1.246572000
C        0.201227000     -2.565475000      5.559113000
C        1.518367000     -2.900228000      5.209707000
C       -0.135030000     -2.528502000      6.932342000
C        2.482211000     -3.198369000      6.174083000
H        1.785863000     -2.917746000      4.156363000
C        0.833153000     -2.806495000      7.904571000
C        2.133370000     -3.142131000      7.520977000
H        3.492048000     -3.459923000      5.873467000
H        0.579981000     -2.773938000      8.957940000
H        2.871335000     -3.360113000      8.288354000
C       -1.880898000     -0.657835000      4.619944000
C       -3.148238000     -0.698354000      5.206462000
C       -1.347343000      0.600610000      4.265177000
C       -3.865367000      0.471005000      5.464957000
H       -3.578290000     -1.662894000      5.454797000
C       -2.049191000      1.776219000      4.531363000
C       -3.308250000      1.703415000      5.134143000
H       -4.852859000      0.416580000      5.913404000
H       -1.645432000      2.743279000      4.257346000
H       -3.854681000      2.622391000      5.326756000
O       -0.100736000      0.608799000      3.637105000
O       -1.431965000     -2.231902000      7.235472000
C        0.548844000      1.867642000      3.428225000
H        0.008926000      2.472284000      2.692004000
H        0.632830000      2.409255000      4.375879000
H        1.542363000      1.629166000      3.049783000
C       -1.799252000     -2.043682000      8.595316000
H       -1.698697000     -2.971561000      9.172538000
H       -1.198039000     -1.255472000      9.064779000
H       -2.846691000     -1.738652000      8.578338000
C        3.077730000     -1.270869000      0.365084000
H        2.933572000     -1.845293000      1.288672000
H        3.547425000     -0.315161000      0.635176000
C        0.730211000     -0.247020000      0.440295000
H        1.145105000      0.707599000      0.802833000
H       -0.194765000     -0.065475000     -0.117467000
C        1.742680000     -1.050569000     -0.356835000
H        1.297557000     -2.016375000     -0.623430000
H        1.934390000     -0.528604000     -1.310347000
H        3.785563000     -1.823132000     -0.264056000
Pd       0.091847000     -1.199715000      2.146085000
56
TSct1_B, -2133.789302, i57.90
Pd       2.351319000     -1.308516000     -0.303395000
P       -0.390093000      0.140533000     -0.133466000
C       -0.043203000      1.970847000     -0.246425000
C        1.244505000      2.498760000     -0.010678000
S        2.648240000      1.465747000      0.472779000
O        3.004093000      0.671752000     -0.799983000
O        2.127718000      0.487666000      1.482860000
O        3.722529000      2.363661000      0.901039000
C        1.508848000      3.863492000     -0.147772000
C        0.493218000      4.736872000     -0.532735000
C       -0.786899000      4.239657000     -0.771171000
C       -1.047290000      2.876257000     -0.627002000
C        3.466406000     -2.034702000     -1.829507000
H        2.511530000      4.222250000      0.056024000
H        0.702997000      5.797411000     -0.640441000
H       -1.589820000      4.911138000     -1.064075000
H       -2.053280000      2.510633000     -0.793412000
H        4.496353000     -1.761926000     -1.587905000
H        3.106622000     -1.481537000     -2.701132000
C        1.426870000     -3.245247000      0.061865000
H        0.467920000     -3.004709000      0.511250000
H        1.388508000     -3.794544000     -0.874955000
C        2.608679000     -3.161845000      0.788803000
H        3.517812000     -3.646672000      0.445064000
H        2.603527000     -2.846619000      1.829721000
H        3.355196000     -3.112914000     -1.964434000
C       -1.260961000     -0.005682000      1.488185000
C       -1.866403000     -1.234339000      1.830271000
C       -1.242587000      1.006322000      2.452072000
C       -2.463207000     -1.419383000      3.079483000
C       -1.825204000      0.826639000      3.709897000
H       -0.768098000      1.952752000      2.218216000
C       -2.440194000     -0.382862000      4.017713000
H       -2.936352000     -2.361333000      3.332925000
H       -1.795322000      1.631239000      4.438821000
H       -2.900271000     -0.535508000      4.990385000
C       -1.659447000     -0.129273000     -1.460007000
C       -1.153135000     -0.697924000     -2.636959000
C       -3.051467000      0.114725000     -1.393640000
C       -1.971350000     -1.009227000     -3.725113000
H       -0.087392000     -0.905899000     -2.693335000
C       -3.882655000     -0.215845000     -2.471401000
C       -3.339672000     -0.772481000     -3.631731000
H       -1.543563000     -1.440692000     -4.625209000
H       -4.949842000     -0.032811000     -2.418552000
H       -3.998479000     -1.017554000     -4.460756000
O       -3.516583000      0.697978000     -0.250525000
O       -1.821886000     -2.207030000      0.861525000
C       -4.912577000      0.890854000     -0.088506000
H       -5.315833000      1.585918000     -0.836790000
H       -5.459082000     -0.059200000     -0.148006000
H       -5.036602000      1.318619000      0.907625000
C       -2.533123000     -3.415920000      1.074812000
H       -2.413100000     -3.999002000      0.159921000
H       -2.126403000     -3.982217000      1.923066000
H       -3.600035000     -3.225409000      1.247633000
56
Cc1_B, -2133.802586
P        2.239495000      0.688944000      5.640715000
S        3.612970000      3.608001000      6.607227000
O        4.511349000      3.050926000      5.483178000
O        3.578170000      2.677446000      7.760434000
O        3.906917000      5.020995000      6.867235000
O        2.310066000     -2.194152000      6.332170000
C        1.952657000      3.534986000      5.890012000
C        1.343314000      2.314623000      5.534104000
C        0.031657000      2.357266000      5.034535000
H       -0.469795000      1.433383000      4.771769000
C       -0.648590000      3.566687000      4.889608000
H       -1.665088000      3.567945000      4.505266000
C       -0.025514000      4.764452000      5.237374000
H       -0.548052000      5.710145000      5.122300000
C        1.274417000      4.745885000      5.740839000
H        1.783230000      5.659492000      6.027786000
C        1.506242000     -0.122797000      7.120906000
C        0.892340000      0.633634000      8.123793000
H        0.792896000      1.704937000      7.994894000
C        0.418796000      0.036458000      9.294744000
H       -0.051520000      0.647174000     10.059339000
C        0.559744000     -1.336197000      9.472850000
H        0.194662000     -1.814025000     10.377978000
C        1.183483000     -2.115148000      8.493642000
H        1.294814000     -3.182148000      8.648630000
C        1.665047000     -1.509467000      7.330341000
C        2.452583000     -3.601516000      6.450272000
H        1.476080000     -4.097581000      6.517525000
H        3.057122000     -3.874284000      7.324861000
H        2.962578000     -3.928177000      5.542504000
C        6.807754000      1.435466000      5.635092000
H        7.456862000      0.576267000      5.444752000
H        7.014028000      1.882601000      6.611510000
H        6.887485000      2.184522000      4.844278000
C        1.669955000     -0.187859000      4.112376000
C        0.475097000     -0.927419000      3.950998000
C        2.539976000     -0.099356000      3.016537000
C        0.198420000     -1.567310000      2.736428000
C        2.258819000     -0.716225000      1.795704000
H        3.461047000      0.467820000      3.128289000
C        1.088643000     -1.458607000      1.665934000
H       -0.713021000     -2.141011000      2.614240000
H        2.950699000     -0.620493000      0.964472000
H        0.854334000     -1.956680000      0.728895000
O       -0.376637000     -0.954952000      5.015568000
C       -1.563495000     -1.729900000      4.936555000
H       -2.235001000     -1.361652000      4.150247000
H       -1.339955000     -2.788769000      4.754019000
H       -2.048866000     -1.623504000      5.907839000
C        5.274395000     -1.147765000      5.193533000
H        6.153239000     -1.135243000      4.555497000
H        4.367731000     -1.556974000      4.760595000
C        5.382878000     -0.968360000      6.562049000
H        4.559677000     -1.222459000      7.221837000
H        6.346933000     -0.811537000      7.035513000
Pd       4.813960000      0.952825000      5.675230000
56
TSc1_B, -2133.778896, i326.39
C       -2.351888000      3.285323000     -0.973062000
C       -1.897612000      2.013996000     -0.607396000
C       -0.519386000      1.718220000     -0.637319000
C        0.368656000      2.734188000     -1.036911000
C       -0.091127000      3.995318000     -1.410369000
C       -1.457142000      4.272929000     -1.377564000
H       -3.416794000      3.482584000     -0.921231000
H        1.433094000      2.529979000     -1.049071000
H        0.619293000      4.757692000     -1.718812000
H       -1.826737000      5.255303000     -1.658739000
P        0.214520000      0.108430000     -0.064899000
S       -3.208255000      0.825186000     -0.173312000
O       -4.383646000      1.630049000      0.182619000
O       -2.648766000      0.082245000      1.050075000
O       -3.329113000     -0.078548000     -1.341028000
C        1.104249000      0.605162000      1.475376000
C        0.415542000      0.374589000      2.673722000
C        2.372431000      1.226959000      1.538851000
C        0.956396000      0.733557000      3.910061000
H       -0.570196000     -0.078101000      2.629077000
C        2.923440000      1.572843000      2.777997000
C        2.214676000      1.325495000      3.955978000
H        0.395709000      0.549233000      4.821225000
H        3.898968000      2.041680000      2.833116000
H        2.656143000      1.606716000      4.908411000
C        1.403912000     -0.337644000     -1.396063000
C        1.157800000      0.051278000     -2.718228000
C        2.486198000     -1.211714000     -1.146433000
C        1.974603000     -0.377075000     -3.767843000
H        0.316517000      0.701257000     -2.933529000
C        3.314235000     -1.632464000     -2.192111000
C        3.055928000     -1.210958000     -3.499025000
H        1.761695000     -0.056792000     -4.783173000
H        4.152732000     -2.291389000     -1.998318000
H        3.703225000     -1.548959000     -4.303736000
C       -3.181802000     -2.831482000      0.830056000
H       -3.754685000     -2.328863000      0.049345000
H       -3.495289000     -3.865779000      0.939183000
H       -3.247393000     -2.320519000      1.792874000
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H        5.016572000      1.436691000      0.916719000
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H       -1.397414000     -4.474592000      1.047685000
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O        4.334624000      3.439019000      5.952529000
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H       -0.404432000      1.433907000      4.671452000
C       -0.786398000      3.529001000      4.875337000
H       -1.761394000      3.460686000      4.400503000
C       -0.307321000      4.754230000      5.333921000
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H       -1.084110000     -2.784139000      4.691890000
H       -1.897554000     -1.659661000      5.817157000
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H        4.844692000     -1.158745000      6.746307000
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H        7.097759000     -0.400382000      6.824842000
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MACt2'_B, -2440.309115
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S        4.774346000      4.044394000      5.628197000
O        5.463266000      2.935316000      4.840366000
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O        5.242101000      5.376833000      5.220978000
O        2.124998000     -1.307832000      7.605003000
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C        1.141657000      5.124584000      4.198146000
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C        2.482340000      5.084875000      4.574550000
H        3.124521000      5.951774000      4.466716000
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C        2.194288000      2.258105000      8.343738000
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C        9.349296000      0.891642000      3.687352000
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21MACt2_A, -2440.300650
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S       -1.903913000     -1.194830000      2.687226000
O       -2.032365000     -1.402848000      1.174936000
O       -2.159630000      0.227684000      3.039652000
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C       -3.549780000      0.006868000     -2.019475000
O       -3.706784000     -1.185249000     -1.857974000
O       -3.304629000      0.576880000     -3.223877000
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H       -3.063851000      0.279554000     -5.209975000
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68
21MATSt2_B, -2440.264410, i335.06
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S        2.203710000     -2.113542000     -0.299137000
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68
21MAPt2_A, -2479.625892
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21MACc2'_A, -2440.288390
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21MACc2_B, -2440.296362
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21MATSc2_B, -2440.296362, i249.38
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21MAPc2_B, -2440.329628
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H       -2.692396000      0.679338000      3.085177000
C       -3.441195000      2.706727000      3.199694000
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12MACt2_B, -2440.301577
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S       -1.653466000     -1.222323000      2.970394000
O       -1.899096000     -1.337689000      1.462106000
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H       -4.573509000      2.817632000      4.451441000
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12MACc2_B, -2440.294179
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C       -0.571473000      2.850819000      1.059943000
C       -1.418889000      1.846844000      0.550831000
C       -2.780989000      2.155015000      0.405196000
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68
12MATSc2_B, -2440.275745, i279.50
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C       -0.603683000      2.966995000      0.768204000
C       -1.460457000      1.957229000      0.282079000
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C       -2.403583000      4.586326000      0.692442000
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68
12MAPc2_B, -2440.335778
C       -1.669651000      3.938627000      2.355287000
C       -1.041502000      2.740798000      2.007346000
C       -1.636450000      1.863475000      1.075239000
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74
21MACt3_B, -2518.929202
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C        0.255857000      4.969967000      7.162527000
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C        2.377840000      0.354064000      8.324028000
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H       -1.560858000      0.184267000      5.311916000
C        6.809264000     -0.474933000      8.057465000
H        6.481361000      0.535805000      8.340223000
H        7.848064000     -0.390198000      7.719117000
C        6.753538000     -1.383249000      9.293791000
H        5.711034000     -1.471434000      9.631710000
H        7.069965000     -2.398272000      9.012318000
C        7.625037000     -0.880064000     10.449472000
H        7.566272000     -1.547393000     11.317251000
H        8.678868000     -0.813558000     10.151515000
H        7.310992000      0.119238000     10.775965000
C        5.924400000     -0.996810000      6.914655000
H        6.277758000     -2.004568000      6.640290000
H        4.914461000     -1.136105000      7.313934000
C        5.793470000     -0.174316000      5.620565000
H        4.926964000     -0.527941000      5.059261000
C        6.926513000     -0.240181000      4.645655000
O        6.829492000     -0.056641000      3.443776000
O        8.125689000     -0.536150000      5.224731000
C        9.234005000     -0.657442000      4.321028000
H        9.430098000      0.290580000      3.812029000
H       10.086959000     -0.939181000      4.939947000
H        9.035582000     -1.424376000      3.567668000
C        7.318355000      2.840769000      5.139769000
H        6.867656000      3.797307000      4.896547000
H        7.616161000      2.219327000      4.301437000
C        7.608302000      2.501797000      6.428985000
H        8.164741000      1.600646000      6.658385000
H        7.408749000      3.196756000      7.239701000
Pd       5.362639000      1.861885000      6.024886000
74
21MACc3_B, -2518.915051
C       -2.014292000     -4.683921000     -1.183285000
C       -1.266187000     -3.526034000     -0.962083000
C       -1.172524000     -2.960860000      0.324745000
C       -1.862780000     -3.591674000      1.372781000
C       -2.614458000     -4.745659000      1.151143000
C       -2.686667000     -5.297264000     -0.127428000
H       -2.054984000     -5.085441000     -2.189744000
H       -1.825904000     -3.165642000      2.368439000
H       -3.142023000     -5.209940000      1.980070000
H       -3.265877000     -6.199134000     -0.305629000
P       -0.134158000     -1.461604000      0.685265000
S       -0.478940000     -2.772596000     -2.408197000
O       -0.753797000     -3.652611000     -3.546515000
O        1.018905000     -2.781599000     -2.032713000
O       -0.992751000     -1.381845000     -2.454735000
C        0.696172000     -1.915894000      2.275827000
C        1.997346000     -2.420779000      2.141971000
C        0.159902000     -1.802478000      3.579696000
C        2.759549000     -2.804666000      3.247238000
H        2.420110000     -2.512266000      1.144284000
C        0.927651000     -2.165310000      4.692911000
C        2.220700000     -2.664932000      4.522790000
H        3.761090000     -3.199832000      3.107572000
H        0.520916000     -2.072103000      5.693220000
H        2.799221000     -2.947467000      5.398265000
C       -1.381563000     -0.140141000      0.980252000
C       -2.646542000     -0.222695000      0.387906000
C       -1.048101000      1.037142000      1.685059000
C       -3.574256000      0.814474000      0.510263000
H       -2.906843000     -1.103618000     -0.187246000
C       -1.976484000      2.072995000      1.821139000
C       -3.238873000      1.955572000      1.232433000
H       -4.548155000      0.725073000      0.038849000
H       -1.724972000      2.970922000      2.373648000
H       -3.951301000      2.769285000      1.337980000
C        6.538053000      2.920591000     -2.893677000
H        6.058443000      3.523197000     -2.112030000
H        7.616805000      3.107982000     -2.843346000
H        6.180095000      3.291282000     -3.862005000
O        0.217407000      1.084076000      2.207610000
O       -1.123193000     -1.350381000      3.678615000
C        0.612810000      2.231717000      2.943317000
H        0.586757000      3.136816000      2.323116000
H       -0.022578000      2.379620000      3.825754000
H        1.638426000      2.042291000      3.264313000
C       -1.693364000     -1.154026000      4.964058000
H       -1.769269000     -2.096866000      5.520776000
H       -1.114002000     -0.432004000      5.553467000
H       -2.693537000     -0.756915000      4.784280000
C        6.219634000      1.431817000     -2.720148000
H        6.621996000      1.081095000     -1.758328000
H        6.741589000      0.852964000     -3.495197000
C        4.716251000      1.125233000     -2.786898000
H        4.201910000      1.712453000     -2.016706000
H        4.317293000      1.475611000     -3.746261000
C        2.989618000     -0.910122000     -2.756686000
C        4.427021000     -0.375372000     -2.623595000
H        5.009628000     -0.902806000     -3.397731000
H        4.844469000     -0.731124000     -1.671238000
C        2.224597000     -0.434892000     -3.965399000
O        1.994029000     -1.120801000     -4.938729000
O        1.815958000      0.862509000     -3.880589000
C        1.009014000      1.312000000     -4.981729000
H        1.561751000      1.240533000     -5.922391000
H        0.101497000      0.707252000     -5.051507000
C        1.785589000      1.217775000     -0.723950000
H        2.075442000      1.657945000     -1.670227000
H        0.799341000      1.483449000     -0.355967000
C        2.690836000      0.567997000      0.093193000
H        2.436844000      0.330668000      1.120831000
H        3.740296000      0.501192000     -0.171295000
H        0.762963000      2.351331000     -4.759015000
H        3.041737000     -1.996040000     -2.854216000
Pd       1.621706000     -0.939158000     -1.137609000
74
21MATSc3_B, -2518.895789
C        1.871665000      3.983915000      1.347129000
C        1.295484000      2.807604000      0.863751000
C        2.058600000      1.628080000      0.743852000
C        3.413070000      1.681373000      1.112670000
C        3.988171000      2.858831000      1.590713000
C        3.215731000      4.012244000      1.714876000
H        1.244529000      4.864922000      1.427616000
H        4.031550000      0.798834000      1.007594000
H        5.039804000      2.868810000      1.864413000
H        3.655108000      4.931488000      2.092579000
P        1.355443000      0.003743000      0.164033000
S       -0.443175000      2.902354000      0.362082000
O       -0.915783000      4.248943000      0.707544000
O       -1.100887000      1.827036000      1.237335000
O       -0.447983000      2.523227000     -1.071929000
C        2.160658000     -1.232322000      1.280055000
C        1.386711000     -1.661920000      2.366488000
C        3.459818000     -1.772235000      1.135307000
C        1.862533000     -2.594851000      3.289775000
H        0.385256000     -1.254400000      2.481354000
C        3.933349000     -2.724624000      2.045737000
C        3.135619000     -3.130251000      3.117600000
H        1.239823000     -2.900702000      4.124900000
H        4.925231000     -3.146065000      1.930908000
H        3.522269000     -3.866213000      3.817504000
C        1.994330000     -0.158501000     -1.554197000
C        2.249053000      0.997431000     -2.300646000
C        2.121263000     -1.412763000     -2.191578000
C        2.643705000      0.924361000     -3.638233000
H        2.115106000      1.968672000     -1.839847000
C        2.525023000     -1.489634000     -3.527893000
C        2.785252000     -0.319294000     -4.245651000
H        2.830159000      1.837167000     -4.195513000
H        2.632530000     -2.451388000     -4.015868000
H        3.091373000     -0.391993000     -5.285829000
C       -7.809616000     -2.728014000      0.440648000
H       -7.358835000     -3.672230000      0.110616000
H       -8.677203000     -2.972918000      1.064030000
H       -8.175896000     -2.207581000     -0.452607000
O        1.834642000     -2.509843000     -1.428946000
O        4.207517000     -1.304251000      0.095500000
C        1.919454000     -3.797874000     -2.017349000
H        1.225518000     -3.901756000     -2.861268000
H        2.939151000     -4.017392000     -2.359544000
H        1.642933000     -4.502588000     -1.231368000
C        5.485664000     -1.870707000     -0.152706000
H        6.177580000     -1.686854000      0.679197000
H        5.415988000     -2.950770000     -0.333581000
H        5.857353000     -1.374749000     -1.050549000
C       -6.797724000     -1.867770000      1.204808000
H       -6.473374000     -2.401097000      2.110350000
H       -7.288960000     -0.948524000      1.554210000
C       -5.568641000     -1.497436000      0.361219000
H       -5.098541000     -2.421016000      0.003734000
H       -5.889575000     -0.954852000     -0.535591000
C       -3.370126000      0.019287000      0.453639000
C       -4.573217000     -0.637838000      1.158026000
H       -5.138705000      0.206406000      1.584623000
H       -4.205571000     -1.198005000      2.028979000
C       -3.660873000      0.654070000     -0.884995000
O       -3.950134000      0.057228000     -1.910071000
O       -3.579792000      1.990336000     -0.800748000
C       -3.697043000      2.719519000     -2.035512000
H       -4.630776000      2.466459000     -2.544122000
H       -3.675815000      3.770091000     -1.748251000
C       -1.102100000     -2.054583000     -0.485908000
H       -0.809344000     -1.991654000     -1.531616000
H       -0.478862000     -2.703807000      0.124585000
C       -2.480593000     -1.920436000     -0.163019000
H       -2.843939000     -2.418033000      0.729462000
H       -3.188568000     -1.808441000     -0.975543000
H       -2.988468000      0.780029000      1.134359000
H       -2.843727000      2.488962000     -2.676576000
Pd      -1.010824000     -0.141043000      0.319821000
74
21MAPc3_B, -2518.954385
C        2.782515000      4.220728000      1.156782000
C        1.974746000      3.239711000      0.576682000
C        2.372703000      1.885344000      0.588529000
C        3.604756000      1.569056000      1.186086000
C        4.410220000      2.552635000      1.759113000
C        3.996161000      3.882495000      1.751898000
H        2.434966000      5.247328000      1.128682000
H        3.951874000      0.544394000      1.189215000
H        5.358485000      2.272404000      2.209729000
H        4.612985000      4.655270000      2.202378000
P        1.353087000      0.481852000     -0.095699000
S        0.457446000      3.839189000     -0.220932000
O        0.384355000      5.281841000      0.044313000
O       -0.647733000      3.074438000      0.510300000
O        0.566871000      3.414581000     -1.636947000
C        1.651429000     -0.900310000      1.095476000
C        0.658903000     -1.102306000      2.063269000
C        2.781608000     -1.751136000      1.115126000
C        0.756975000     -2.110915000      3.023293000
H       -0.211184000     -0.451414000      2.051492000
C        2.873194000     -2.779369000      2.060911000
C        1.863825000     -2.954625000      3.009360000
H       -0.026779000     -2.235681000      3.764103000
H        3.733644000     -3.438184000      2.070844000
H        1.955368000     -3.754186000      3.739593000
C        2.119574000      0.119019000     -1.731791000
C        2.686665000      1.182834000     -2.444918000
C        2.078871000     -1.154454000     -2.344629000
C        3.221449000      0.999233000     -3.721142000
H        2.682361000      2.176019000     -2.013838000
C        2.622360000     -1.341028000     -3.619631000
C        3.191636000     -0.263953000     -4.302724000
H        3.648166000      1.844615000     -4.251700000
H        2.600188000     -2.318201000     -4.087577000
H        3.603131000     -0.423186000     -5.295857000
C       -7.513098000     -3.858402000      0.434932000
H       -6.915115000     -4.681245000      0.023436000
H       -8.324510000     -4.299510000      1.025228000
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O        1.499773000     -2.164026000     -1.628972000
O        3.758898000     -1.496899000      0.200198000
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H        4.555764000     -3.400689000     -0.108176000
H        5.475292000     -1.995566000     -0.719317000
C       -6.651543000     -2.917267000      1.283416000
H       -6.236729000     -3.471106000      2.138395000
H       -7.285257000     -2.127436000      1.710755000
C       -5.507607000     -2.271033000      0.488758000
H       -4.888860000     -3.067969000      0.053763000
H       -5.922311000     -1.697694000     -0.347337000
C       -3.506339000     -0.568576000      0.665102000
C       -4.644291000     -1.347328000      1.362409000
H       -5.299120000     -0.619718000      1.859931000
H       -4.184831000     -1.941621000      2.165170000
C       -4.036699000      0.530119000     -0.241238000
O       -5.128791000      0.616759000     -0.748691000
O       -3.087567000      1.512399000     -0.412975000
C       -3.464997000      2.668370000     -1.207616000
H       -3.544127000      2.380625000     -2.258346000
H       -4.423152000      3.047875000     -0.850951000
C       -1.433005000     -0.795830000     -0.945378000
H       -1.855762000     -0.482269000     -1.911236000
H       -0.606734000     -1.476003000     -1.142519000
C       -2.482534000     -1.483909000     -0.065754000
H       -1.983329000     -2.074448000      0.712618000
H       -3.033892000     -2.200686000     -0.690887000
H       -2.944894000     -0.039354000      1.447371000
H       -2.665173000      3.388102000     -1.050169000
Pd      -0.868317000      1.030957000     -0.204844000
71
MMACt2'_B, -2479.629262
P        3.066704000      0.920409000      5.876441000
S        5.240225000      3.656055000      5.619373000
O        5.822131000      2.468400000      4.859410000
O        5.185388000      3.404804000      7.082510000
O        5.851974000      4.922278000      5.188192000
O        2.002498000     -1.399979000      7.576781000
C        3.508672000      3.694682000      5.078810000
C        2.611795000      2.613674000      5.225390000
C        1.279426000      2.814625000      4.824878000
H        0.557633000      2.018550000      4.950563000
C        0.851382000      4.028877000      4.289394000
H       -0.187736000      4.146824000      3.994013000
C        1.753954000      5.078275000      4.135476000
H        1.433132000      6.026070000      3.711908000
C        3.077348000      4.907745000      4.535595000
H        3.803183000      5.706890000      4.435733000
C        2.403785000      0.932753000      7.598354000
C        2.422032000      2.145219000      8.299663000
H        2.785052000      3.039867000      7.808577000
C        2.019691000      2.220646000      9.634412000
H        2.050157000      3.174311000     10.152215000
C        1.592235000      1.069636000     10.288243000
H        1.275323000      1.111094000     11.326985000
C        1.574928000     -0.155545000      9.617957000
H        1.245021000     -1.045492000     10.141043000
C        1.986894000     -0.231725000      8.283268000
C        1.662374000     -2.610115000      8.234232000
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H        2.329424000     -2.807950000      9.082690000
H        1.782333000     -3.396234000      7.486923000
C        2.097357000     -0.225002000      4.795087000
C        0.728792000     -0.554739000      4.934108000
C        2.810142000     -0.805706000      3.737765000
C        0.128750000     -1.460499000      4.051486000
C        2.209739000     -1.690235000      2.840033000
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H       -1.379837000     -1.376834000      6.424010000
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C        5.159728000     -1.367930000      6.535796000
H        4.147087000     -1.636424000      6.835749000
H        5.782741000     -1.262308000      7.435497000
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H        6.727393000     -2.068726000      5.216806000
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H        6.536656000     -3.753401000      7.085050000
H        4.897538000     -4.159625000      6.550840000
C        8.827558000      0.649320000      3.246712000
H        8.421222000     -0.333230000      3.462775000
H        9.220838000      0.824188000      2.249461000
C        8.839479000      1.613867000      4.175653000
C        8.284960000      1.281836000      5.517710000
O        7.575618000      0.295890000      5.762421000
O        8.672394000      2.138673000      6.452678000
C        8.148755000      1.962461000      7.788957000
H        8.257240000      0.921694000      8.101276000
H        8.749453000      2.622492000      8.414672000
H        7.099765000      2.268757000      7.803864000
C        9.366222000      3.006857000      3.951504000
H        8.577163000      3.743405000      4.141642000
H       10.195040000      3.236110000      4.630380000
H        9.715339000      3.122382000      2.921149000
Pd       5.317607000      0.518919000      5.751699000
71
21MMACt2_B, -2479.618953
P        0.900705000      0.099919000      0.680978000
S       -1.591222000     -0.630965000      2.997450000
O       -1.761168000     -0.896833000      1.498761000
O       -1.823175000      0.796685000      3.326470000
O       -2.310771000     -1.629184000      3.803323000
O        2.467315000      0.692955000     -1.869508000
C        0.177046000     -0.913691000      3.296697000
C        1.206588000     -0.545323000      2.406121000
C        2.534928000     -0.756962000      2.819127000
H        3.344812000     -0.488955000      2.154245000
C        2.832525000     -1.308627000      4.064096000
H        3.870528000     -1.453336000      4.351584000
C        1.802179000     -1.676639000      4.927110000
H        2.023207000     -2.116055000      5.895912000
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21MMATSc2_B, -2479.587878, i207.97
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H       -5.176799000     -2.615549000     -0.975095000
H       -5.676244000     -1.445010000      0.278692000
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H        3.963611000      1.224675000     -0.496114000
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C        4.279367000     -1.962558000      0.338916000
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71
12MMATSc2_B, -2479.587996, i268.24
C       -1.521169000      4.301376000      0.448802000
C       -0.946194000      3.029056000      0.419568000
C       -1.710455000      1.903034000      0.048422000
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C       -3.635483000      3.375907000     -0.241225000
C       -2.862725000      4.479263000      0.115699000
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H       -3.299836000      5.473813000      0.139324000
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O        0.789925000      1.971570000      2.076648000
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C       -1.658367000     -0.992892000     -3.951907000
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C       -2.930931000     -1.556550000     -3.952898000
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H       -4.675744000     -2.037921000     -2.797486000
H       -3.352080000     -1.963036000     -4.868558000
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C       -1.690785000     -2.059162000      1.539972000
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H       -1.733231000      1.182602000      2.560844000
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C       -2.320590000     -1.885948000      3.869448000
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71
12MMAPc2_B, -2479.647889
C       -1.998261000      4.114995000      1.903598000
C       -1.288828000      2.934630000      1.671028000
C       -1.824258000      1.928119000      0.838949000
C       -3.091007000      2.150259000      0.272641000
C       -3.798932000      3.327632000      0.512408000
C       -3.249271000      4.317435000      1.324004000
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12MMAPc2'_B, -2479.649185
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C       -3.308261000      4.404585000      0.338984000
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21MMACt3_B, -2558.228634
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H        7.459991000      3.357941000      6.624108000
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77
21MMACc3_B, -2558.224502
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C       -1.420939000     -3.125838000     -1.143085000
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H       -1.498851000      3.015044000      2.749184000
H       -3.739748000      3.013328000      1.725083000
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O       -1.274853000     -1.460681000      3.675353000
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H        0.168279000      2.225891000      4.138689000
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C       -1.894451000     -1.338856000      4.946803000
H       -2.027345000     -2.316851000      5.427139000
H       -1.317726000     -0.684580000      5.612926000
H       -2.871455000     -0.892425000      4.755846000
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77
21MMATSc3_B, -2558.197913, i184.34
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H       -4.874308000      1.734068000      3.060716000
C       -3.558982000      0.351590000      2.046653000
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H       -4.165818000     -0.534496000      2.258804000
C       -3.676776000     -0.114115000     -0.544851000
C       -3.852430000      0.862671000      0.626261000
H       -4.905520000      1.188853000      0.596390000
H       -3.241834000      1.745993000      0.430816000
C       -4.808982000     -1.121952000     -0.549291000
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H       -0.589773000     -2.426919000      0.802342000
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H       -4.454226000      0.998186000     -2.214607000
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21MMAPc3_B, -2558.262400
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C        4.186890000      3.972764000      1.450781000
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S        0.476247000      3.830194000     -0.170302000
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H       -5.798856000     -1.583384000     -0.632029000
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H       -5.657722000     -0.726206000      1.740022000
H       -4.598854000     -2.067710000      2.145008000
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H       -4.177569000      3.134338000     -0.678168000
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H       -2.297862000      0.769484000      2.174701000
H       -4.000090000      0.868615000      2.654985000
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12MMACt3_B, -2558.231824
C        1.692195000      4.262524000     -1.222032000
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O       -1.456074000      3.117281000      0.210786000
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12MMACc3_B, -2558.225702
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C       -3.321166000      2.090619000      1.551679000
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H       -2.278726000     -2.584485000      5.229581000
H       -1.662785000     -0.946037000      5.601174000
H       -3.137221000     -1.144369000      4.611935000
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H        7.065109000     -0.306340000     -5.714718000
H        5.604602000     -0.688045000     -6.640391000
C        5.335434000      0.926971000     -5.198599000
H        5.929103000      1.765973000     -4.813109000
H        4.472600000      1.358531000     -5.719800000
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C        4.840004000      0.044345000     -4.041922000
H        4.314158000     -0.818994000     -4.461537000
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O        2.157380000      0.463227000     -4.712026000
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H       -0.068094000      1.438733000     -3.545064000
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H        3.933593000      0.907557000      0.584392000
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H        6.535694000      0.771086000     -7.017006000
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77
12MMATSc3_B, -2558.201977, i294.37
C       -0.657205000      4.338332000     -0.309814000
C       -0.482405000      2.964932000     -0.131376000
C       -1.559645000      2.071734000     -0.306945000
C       -2.808804000      2.611563000     -0.654208000
C       -2.983814000      3.984867000     -0.826416000
C       -1.904896000      4.851225000     -0.661383000
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H       -3.660703000      1.955679000     -0.782185000
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H       -2.031527000      5.921402000     -0.800592000
P       -1.376644000      0.224428000     -0.168484000
S        1.161098000      2.419621000      0.404563000
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O        0.903087000      1.672861000      1.658195000
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C       -3.998354000     -0.583084000     -1.171565000
C       -2.940387000     -1.144623000     -3.708225000
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C       -4.291298000     -1.360421000     -3.450257000
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H       -5.878260000     -1.242445000     -2.008925000
H       -4.946415000     -1.741094000     -4.229311000
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C       -1.962409000      0.805017000      2.528869000
C       -2.321705000     -1.493753000      1.884553000
C       -2.327627000      0.501417000      3.842642000
H       -1.654975000      1.813607000      2.283789000
C       -2.692234000     -1.801658000      3.196786000
C       -2.692999000     -0.799966000      4.171712000
H       -2.316072000      1.280781000      4.598359000
H       -2.978135000     -2.811718000      3.466636000
H       -2.977383000     -1.050972000      5.190177000
O       -2.297362000     -2.413947000      0.873720000
O       -4.469587000     -0.233226000      0.057538000
C       -2.671516000     -3.752941000      1.155187000
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H       -3.708386000     -3.813618000      1.510382000
H       -2.580367000     -4.292838000      0.211270000
C       -5.836323000     -0.454977000      0.370094000
H       -6.499118000      0.136480000     -0.274675000
H       -6.100839000     -1.516609000      0.283779000
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H       -0.647610000     -2.609898000     -1.424756000
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C        7.550614000      0.838588000     -0.803360000
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H        7.150796000      1.836408000     -0.588762000
C        6.605384000     -0.253732000     -0.288432000
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H        6.483532000     -0.148459000      0.793825000
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C        5.228324000     -0.168739000     -0.968849000
H        4.852025000      0.855964000     -0.879493000
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O        2.686972000     -1.434244000      1.460243000
C        2.240346000     -1.073290000      2.787112000
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H        1.849974000     -0.055153000      2.777821000
H        1.455593000     -1.791429000      3.029053000
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H        3.272978000     -1.529465000     -2.403591000
H        8.536385000      0.763602000     -0.329638000
C        4.629652000     -2.570485000     -0.320728000
H        3.877471000     -3.243712000      0.096548000
H        4.942978000     -2.949913000     -1.301371000
H        5.496705000     -2.612648000      0.344819000
77
12MMAPc3_B, -2558.255517
C        2.535535000      4.164018000      1.821212000
C        1.877498000      3.080917000      1.234561000
C        2.501247000      1.815758000      1.172167000
C        3.795287000      1.690207000      1.705194000
C        4.449534000      2.776382000      2.285878000
C        3.816507000      4.015777000      2.350403000
H        2.019690000      5.117309000      1.850601000
H        4.307056000      0.737650000      1.652208000
H        5.451536000      2.647260000      2.685991000
H        4.315491000      4.866229000      2.806954000
P        1.691120000      0.295303000      0.473079000
S        0.236977000      3.431966000      0.529897000
O       -0.048006000      4.843034000      0.816766000
O       -0.685814000      2.494919000      1.315241000
O        0.341931000      3.030334000     -0.893426000
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C        1.402532000     -1.478586000      2.580075000
C        3.519239000     -1.742883000      1.448695000
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H        0.443697000     -0.973991000      2.666978000
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C        2.944129000     -3.166732000      3.324089000
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H        4.786148000     -3.309331000      2.228855000
H        3.211012000     -3.978846000      3.995054000
C        2.387788000      0.119934000     -1.215521000
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C        2.351520000     -1.114242000     -1.901947000
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H        2.864008000      2.208973000     -1.388684000
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C        3.309939000     -0.065361000     -3.859470000
H        3.698387000      2.051292000     -3.704427000
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O        4.367319000     -1.296895000      0.479433000
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H        2.756473000     -3.808903000     -2.131822000
H        1.328897000     -4.115432000     -1.102831000
C        5.594224000     -1.977941000      0.260223000
H        6.251973000     -1.916537000      1.136617000
H        5.426239000     -3.032044000      0.006113000
H        6.064617000     -1.470761000     -0.583327000
C       -1.078934000     -1.326432000     -0.246676000
H       -0.699202000     -1.446904000     -1.262450000
H       -0.755535000     -2.147629000      0.394890000
C       -2.546692000     -0.958731000     -0.154428000
H       -2.643230000      0.066732000      0.330582000
H       -3.074571000     -1.612253000      0.549605000
Pd      -0.591404000      0.490510000      0.511740000
C       -7.149779000     -0.332538000     -4.663342000
H       -6.543994000      0.304449000     -5.319580000
H       -7.012441000     -1.370564000     -4.990368000
C       -6.748965000     -0.155013000     -3.193878000
H       -6.936791000      0.882643000     -2.892773000
H       -7.396729000     -0.778973000     -2.564250000
C       -4.744246000     -0.406785000     -1.489981000
C       -5.276265000     -0.518621000     -2.954461000
H       -5.107916000     -1.548988000     -3.294605000
H       -4.642434000      0.125505000     -3.580228000
C       -5.553864000     -1.398546000     -0.644780000
O       -5.380081000     -2.601627000     -0.651364000
O       -6.516945000     -0.806364000      0.094231000
C       -7.333266000     -1.696115000      0.873366000
H       -7.856699000     -2.404257000      0.225457000
H       -6.719754000     -2.255206000      1.584833000
H       -8.043487000     -1.056447000      1.398005000
C       -3.268820000     -0.889522000     -1.510555000
H       -3.241540000     -1.892901000     -1.948097000
H       -2.704031000     -0.225554000     -2.177004000
H       -8.201497000     -0.068801000     -4.822043000
C       -4.851444000      1.041565000     -0.977697000
H       -4.516639000      1.139105000      0.059402000
H       -4.228108000      1.698712000     -1.595271000
H       -5.878648000      1.409369000     -1.013179000
71
21MMACcB3_B, -2479.637453
C       -2.947577000      3.671061000      1.064025000
C       -2.059537000      2.801035000      0.427605000
C       -2.116358000      1.414073000      0.677655000
C       -3.091979000      0.942437000      1.573887000
C       -3.979207000      1.815013000      2.202934000
C       -3.906874000      3.183473000      1.949599000
H       -2.860813000      4.731470000      0.855048000
H       -3.158366000     -0.119511000      1.775492000
H       -4.722685000      1.420220000      2.890150000
H       -4.590844000      3.871293000      2.439161000
P       -1.041728000      0.160312000     -0.178755000
S       -0.879228000      3.569136000     -0.719808000
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O       -1.193279000      3.021967000     -2.059549000
O        0.468337000      3.045008000     -0.200933000
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C       -2.840342000     -0.425171000     -3.807714000
H       -1.247112000      0.738509000     -2.944864000
C       -4.027598000     -1.865423000     -2.265128000
C       -3.839511000     -1.359447000     -3.553744000
H       -2.705952000     -0.012809000     -4.802763000
H       -4.822553000     -2.579199000     -2.083701000
H       -4.492726000     -1.696489000     -4.354289000
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C       -0.400695000     -0.579361000      2.433619000
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H       -0.552427000      0.473604000      2.647475000
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C        0.233232000     -2.776383000      3.184089000
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H       -0.513333000     -4.270636000     -1.819008000
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H       -4.180125000     -3.758090000     -0.195059000
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O        2.427711000     -2.506101000     -0.643018000
O        3.192066000     -0.553981000      0.194113000
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H        6.822345000     -1.083029000     -2.508956000
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71
21MMACtB3_B, -2479.625773
C        4.210539000      1.334928000     -1.907501000
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C        2.607691000     -0.372139000     -1.234889000
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O        0.528553000      1.912687000     -2.252451000
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H       -0.446081000     -5.435830000     -3.975912000
C       -4.185910000      0.799842000      0.192559000
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H       -1.716321000     -4.870815000      0.485260000
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H        2.773667000     -5.313067000      0.172883000
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C       -3.218346000      0.646073000     -0.995842000
H       -3.681878000      0.043562000     -1.784301000
H       -2.389703000     -0.106083000     -0.576758000
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O       -2.017837000      2.852069000      0.474462000
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H       -1.514332000      3.670754000      2.257185000
H       -0.502556000      4.208407000      0.879927000
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H       -5.195022000     -1.090177000     -0.127121000
H       -3.876237000     -1.163312000      1.036135000
C       -5.723792000     -0.384402000      1.848876000
H       -6.087290000     -1.357216000      2.198607000
H       -5.267918000      0.129427000      2.703644000
H       -6.594820000      0.203283000      1.534780000
H       -2.165888000      4.851996000      1.068980000
C       -2.719920000      2.065343000     -3.094372000
H       -1.894106000      2.661831000     -3.488754000
H       -2.767584000      1.116956000     -3.639999000
H       -3.649405000      2.620573000     -3.286681000
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71
21MMATStB3_B, -2479.619440, i656.44
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21MMAPtB3_B, -2479.629132
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O       -1.058400000     -3.114504000      0.111892000
O        1.987351000     -3.549317000      0.436890000
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H       -1.613611000     -5.058154000      0.632237000
H       -2.115216000     -3.724764000      1.709667000
C        2.526850000     -4.824452000      0.750404000
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H       -2.497777000      1.960855000     -0.758146000
Pd      -0.669233000      0.806843000     -0.838941000
C       -3.087019000      1.178270000     -0.191684000
H       -3.373459000      1.682523000      0.735919000
H       -3.968993000      1.014734000     -0.819364000
C       -2.270407000     -0.079211000      0.036562000
H       -2.602326000     -0.952996000     -0.525492000
H       -2.084909000     -0.331332000      1.081392000
65
MMACt2'_B_ME, -2401.004399
P        3.020223000      1.053762000      5.850496000
S        5.095094000      3.854493000      5.675933000
O        5.733432000      2.707434000      4.895856000
O        5.020256000      3.559346000      7.128928000
O        5.670472000      5.151180000      5.289592000
O        2.226069000     -1.309497000      7.555553000
C        3.376100000      3.845478000      5.094829000
C        2.516426000      2.729637000      5.198349000
C        1.191778000      2.884090000      4.754873000
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C        0.734772000      4.089579000      4.223124000
H       -0.297398000      4.171874000      3.893467000
C        1.600052000      5.175595000      4.116408000
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C        2.916076000      5.049694000      4.556303000
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C        2.279569000      2.255439000      8.271903000
H        2.531912000      3.181583000      7.770853000
C        1.893059000      2.291414000      9.613363000
H        1.827128000      3.244488000     10.128918000
C        1.608055000      1.102889000     10.278072000
H        1.308021000      1.114974000     11.322604000
C        1.711624000     -0.120975000      9.612323000
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C        8.815996000      1.908866000      4.143528000
C        8.219738000      1.508546000      5.448042000
O        7.512734000      0.504546000      5.616107000
O        8.566130000      2.322318000      6.435470000
C        8.009412000      2.074647000      7.746722000
H        8.098593000      1.016102000      7.999286000
H        8.602029000      2.689700000      8.423940000
H        6.963574000      2.392521000      7.756749000
C        9.373281000      3.302155000      4.015215000
H        8.592833000      4.042220000      4.226120000
H       10.186267000      3.476466000      4.728684000
H        9.753387000      3.470419000      3.003301000
Pd       5.274101000      0.720123000      5.694893000
H        6.091548000     -1.619720000      6.069626000
65
12MMATSc2_B_ME, -2400.962117
C       -2.164798000      4.057836000     -0.076020000
C       -1.340856000      2.932158000     -0.013357000
C       -1.887595000      1.635214000     -0.099916000
C       -3.280578000      1.516304000     -0.237286000
C       -4.102080000      2.642026000     -0.293968000
C       -3.543875000      3.916902000     -0.220045000
H       -1.700020000      5.035273000     -0.009595000
H       -3.732468000      0.533477000     -0.282137000
H       -5.176677000      2.516741000     -0.396304000
H       -4.176457000      4.798966000     -0.270267000
P       -0.853060000      0.088264000     -0.091735000
S        0.427417000      3.237387000      0.241980000
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O        0.765195000      2.519170000      1.493047000
C       -1.706130000     -0.998897000     -1.322906000
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C       -2.848705000     -1.797882000     -1.085100000
C       -1.684806000     -1.792106000     -3.637326000
H       -0.269054000     -0.405129000     -2.797702000
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H       -4.246988000     -3.215855000     -1.923241000
H       -3.223090000     -3.210349000     -4.158951000
C       -1.067624000     -0.581533000      1.609608000
C       -1.336194000      0.295664000      2.665729000
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C       -1.420132000     -0.160710000      3.983103000
H       -1.458287000      1.352413000      2.461967000
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C       -1.231580000     -1.511809000      4.255811000
H       -1.625130000      0.542490000      4.784372000
H       -0.797661000     -3.457234000      3.449071000
H       -1.294768000     -1.881394000      5.275864000
O       -0.568944000     -2.756666000      0.842417000
O       -3.400278000     -1.725118000      0.159521000
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H       -1.234225000     -4.620266000      1.506988000
H       -0.146597000     -4.574580000      0.091546000
C       -4.502311000     -2.560007000      0.482727000
H       -5.379757000     -2.327814000     -0.134348000
H       -4.248312000     -3.621158000      0.365787000
H       -4.729634000     -2.353717000      1.529621000
C        3.484822000      1.061670000     -1.384686000
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H        3.434061000      1.828076000     -0.610797000
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O        3.923649000     -0.747655000      1.268415000
C        4.931370000     -0.659542000      2.290485000
H        5.418647000     -1.628152000      2.431550000
H        5.684256000      0.084195000      2.017993000
H        4.400537000     -0.356391000      3.192347000
Pd       1.408923000      0.452448000     -0.711949000
H        1.843614000     -1.790303000      0.510096000
C        3.706943000     -1.576476000     -2.361901000
H        4.598732000     -1.054661000     -2.712004000
H        3.955065000     -2.643862000     -2.307438000
H        2.903050000     -1.448275000     -3.091482000
H        3.069258000      1.391365000     -2.338983000
65
21MMATSc2_B_ME, -2400.964639
C       -4.209530000      0.298574000     -1.644725000
C       -3.027831000     -0.069449000     -0.998578000
C       -1.888428000      0.758873000     -1.048910000
C       -1.983104000      1.959198000     -1.773865000
C       -3.164967000      2.326512000     -2.416985000
C       -4.283157000      1.497267000     -2.351449000
H       -5.054449000     -0.378958000     -1.592528000
H       -1.123278000      2.613634000     -1.831560000
H       -3.205467000      3.261969000     -2.968734000
H       -5.206226000      1.775512000     -2.852601000
P       -0.316987000      0.380831000     -0.117147000
S       -3.043615000     -1.658543000     -0.134575000
O       -4.280731000     -2.343053000     -0.528906000
O       -2.848750000     -1.370722000      1.303745000
O       -1.809090000     -2.353792000     -0.733679000
C       -0.533717000      1.394738000      1.406558000
C       -0.863722000      0.704594000      2.578841000
C       -0.475905000      2.807788000      1.449324000
C       -1.103483000      1.377253000      3.778943000
H       -0.968420000     -0.373234000      2.535818000
C       -0.702055000      3.482231000      2.653826000
C       -1.012226000      2.764724000      3.811843000
H       -1.365726000      0.816759000      4.670836000
H       -0.649566000      4.563819000      2.695737000
H       -1.192506000      3.305938000      4.736985000
C        0.990784000      1.067056000     -1.221273000
C        0.876813000      0.817933000     -2.597375000
C        2.165711000      1.695069000     -0.749064000
C        1.863595000      1.217302000     -3.499041000
H       -0.006548000      0.310803000     -2.973036000
C        3.152833000      2.107154000     -1.655263000
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H        3.774426000      2.198733000     -3.707975000
C       -0.202675000     -4.211966000      0.508219000
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H       -1.116331000     -4.059635000      1.082547000
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C        3.480746000      2.380099000      1.134111000
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H        3.333894000      2.394698000      2.215309000
C       -0.104965000      4.864482000      0.275066000
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O        2.965161000     -2.299791000     -0.982578000
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H        3.803131000     -0.975337000     -2.358982000
H        4.953206000     -2.102935000     -1.592974000
C        2.097564000     -1.136323000      2.459249000
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H        1.979895000     -0.066992000      2.282828000
H        1.327672000     -1.460925000      3.164709000
Pd       0.049785000     -1.994073000      0.283693000
H        0.351226000     -5.067221000      0.883428000
