111
C:/Users/5061650/Desktop/xyz/CSC_real_opt.mol2
S      -0.000000    0.626100   -0.000000
C       1.407800   -0.132900    0.450000
C      -1.407800   -0.132900   -0.450000
Si      2.497300    1.173800    1.304400
C       3.694500    0.374500    2.512800
H       4.286900    1.160900    2.989300
H       4.375100   -0.337200    2.044500
H       3.146500   -0.131500    3.310800
C       3.450800    2.249000    0.081300
C       2.835600    2.778300   -1.059400
H       1.799000    2.543200   -1.281100
C       3.526400    3.608800   -1.931800
H       3.021400    4.005200   -2.805900
C       4.855300    3.928900   -1.683900
H       5.397200    4.576700   -2.365200
C       5.485500    3.415100   -0.559000
H       6.524200    3.657000   -0.358700
C       4.788400    2.586600    0.311000
H       5.305900    2.191200    1.178400
C       1.417900    2.314200    2.361800
C       0.613800    1.778000    3.375900
H       0.545600    0.700300    3.496800
C      -0.103900    2.594100    4.238400
H      -0.714900    2.153500    5.019400
C      -0.037100    3.976100    4.101900
H      -0.592600    4.618000    4.777700
C       0.745300    4.529200    3.098200
H       0.799400    5.606900    2.983200
C       1.465800    3.705300    2.240900
H       2.078200    4.154600    1.466000
Si      2.122200   -1.757700   -0.181400
C       1.389900   -2.174700   -1.856500
H       0.342900   -2.470100   -1.819200
H       1.961800   -2.989700   -2.308200
H       1.479600   -1.308500   -2.516900
C       1.978500   -3.227800    0.995900
C       2.145400   -3.095900    2.379000
H       2.290900   -2.111500    2.810500
C       2.121100   -4.199100    3.221500
H       2.251400   -4.066600    4.290600
C       1.928000   -5.470000    2.695700
H       1.907800   -6.334500    3.350900
C       1.758800   -5.626300    1.326900
H       1.606100   -6.615200    0.907200
C       1.784900   -4.517300    0.490100
H       1.645900   -4.664900   -0.575600
C       3.972900   -1.518100   -0.504400
C       4.405800   -0.642200   -1.506700
H       3.687000   -0.026400   -2.037400
C       5.748700   -0.530400   -1.839200
H       6.055400    0.161000   -2.616500
C       6.695800   -1.297500   -1.173600
H       7.746100   -1.212200   -1.432100
C       6.290400   -2.175700   -0.177900
H       7.023100   -2.782800    0.343800
C       4.944200   -2.284400    0.148700
H       4.645500   -2.985900    0.920900
Si     -2.497300    1.173700   -1.304400
C      -3.694500    0.374500   -2.512800
H      -4.375000   -0.337300   -2.044600
H      -3.146400   -0.131500   -3.310800
H      -4.286900    1.160900   -2.989300
C      -3.450800    2.249000   -0.081300
C      -4.788400    2.586600   -0.311000
H      -5.305900    2.191100   -1.178400
C      -5.485600    3.415100    0.559000
H      -6.524200    3.656900    0.358700
C      -4.855300    3.928900    1.683900
H      -5.397200    4.576600    2.365200
C      -3.526500    3.608800    1.931800
H      -3.021500    4.005200    2.805900
C      -2.835600    2.778300    1.059400
H      -1.799000    2.543200    1.281100
C      -1.418000    2.314200   -2.361800
C      -1.465800    3.705300   -2.240900
H      -2.078300    4.154600   -1.466100
C      -0.745400    4.529200   -3.098200
H      -0.799500    5.606800   -2.983300
C       0.037100    3.976100   -4.101900
H       0.592600    4.618000   -4.777700
C       0.103900    2.594100   -4.238300
H       0.715000    2.153500   -5.019400
C      -0.613800    1.778000   -3.375900
H      -0.545500    0.700300   -3.496800
Si     -2.122200   -1.757700    0.181400
C      -1.389900   -2.174800    1.856500
H      -1.961800   -2.989800    2.308200
H      -1.479600   -1.308500    2.516900
H      -0.342900   -2.470100    1.819200
C      -1.978500   -3.227800   -0.995900
C      -1.784800   -4.517300   -0.490100
H      -1.645900   -4.664900    0.575600
C      -1.758800   -5.626300   -1.326900
H      -1.606000   -6.615200   -0.907300
C      -1.928000   -5.470000   -2.695700
H      -1.907800   -6.334500   -3.350900
C      -2.121100   -4.199100   -3.221500
H      -2.251400   -4.066600   -4.290600
C      -2.145400   -3.095900   -2.379000
H      -2.290900   -2.111500   -2.810500
C      -3.972900   -1.518100    0.504400
C      -4.405800   -0.642200    1.506700
H      -3.687000   -0.026400    2.037400
C      -5.748700   -0.530400    1.839200
H      -6.055400    0.161000    2.616500
C      -6.695700   -1.297500    1.173600
H      -7.746100   -1.212300    1.432100
C      -6.290400   -2.175700    0.177900
H      -7.023100   -2.782800   -0.343800
C      -4.944200   -2.284400   -0.148700
H      -4.645500   -2.985900   -0.920900
96
Molecule Name
S      -0.535500    1.021500    0.642900
Si      1.142400    1.569800   -1.786100
Si      2.353100    1.144100    1.219800
Si     -3.260700    0.297900    1.592700
C       1.056000    0.633200   -0.101400
C      -1.639500   -0.180900    0.696000
C      -0.382800    1.191100   -2.840100
C      -0.766700   -0.126900   -3.115100
H      -0.248800   -0.954100   -2.637400
C      -1.808900   -0.414400   -3.985700
H      -2.084000   -1.446900   -4.171200
C      -2.495200    0.619400   -4.610900
H      -3.306200    0.398700   -5.297300
C      -2.134800    1.934800   -4.354500
H      -2.664600    2.748700   -4.838700
C      -1.090900    2.214300   -3.480500
H      -0.819900    3.249400   -3.303000
C       4.097000    1.157200    0.494700
C       4.831200   -0.026200    0.363100
H       4.385400   -0.963900    0.680700
C       6.122900   -0.024100   -0.144900
H       6.674600   -0.954500   -0.232100
C       6.715400    1.172200   -0.530200
H       7.725800    1.177900   -0.925100
C       6.011700    2.361000   -0.395000
H       6.472000    3.300600   -0.682500
C       4.718600    2.350800    0.114500
H       4.187700    3.291500    0.213200
C       1.225000    3.448600   -1.558500
C       2.332100    4.176600   -2.008100
H       3.157700    3.661200   -2.487200
C       2.405900    5.556500   -1.855100
H       3.277000    6.094200   -2.215400
C       1.366200    6.244900   -1.246600
H       1.420600    7.321700   -1.125600
C       0.252800    5.546200   -0.796700
H      -0.566500    6.074100   -0.320500
C       0.186100    4.168700   -0.953300
H      -0.697500    3.650200   -0.594500
C       2.641200    1.016300   -2.774800
H       2.521800   -0.029500   -3.066200
H       3.579500    1.114900   -2.227400
H       2.701300    1.608700   -3.692800
C       2.015600    2.846300    1.949600
H       1.044900    2.870600    2.450100
H       2.020200    3.635000    1.195200
H       2.778700    3.078200    2.698000
C       2.375700   -0.061200    2.681800
C       3.359800    0.128700    3.661000
H       4.096800    0.917700    3.538800
C       3.431000   -0.680000    4.786600
H       4.207900   -0.511900    5.525300
C       2.509700   -1.704500    4.965100
H       2.560700   -2.337700    5.844600
C       1.524000   -1.911600    4.010400
H       0.797800   -2.707400    4.140300
C       1.461100   -1.098700    2.883600
H       0.681400   -1.286100    2.152200
C      -3.254200    2.086800    2.182000
C      -2.606900    2.456600    3.367000
H      -2.096800    1.706600    3.963900
C      -2.602400    3.773800    3.804300
H      -2.095900    4.036100    4.727200
C      -3.249400    4.753900    3.062200
H      -3.250600    5.783400    3.404300
C      -3.899400    4.409100    1.884800
H      -4.412900    5.168700    1.304600
C      -3.901300    3.089100    1.451900
H      -4.424200    2.832700    0.535900
C      -4.674400    0.031600    0.390600
C      -5.960400   -0.220600    0.881100
H      -6.129800   -0.295200    1.951200
C      -7.037800   -0.382100    0.021500
H      -8.025700   -0.581300    0.423200
C      -6.848400   -0.292800   -1.351500
H      -7.688300   -0.422500   -2.025900
C      -5.580300   -0.043100   -1.857800
H      -5.422900    0.022200   -2.928600
C      -4.504000    0.116600   -0.994800
H      -3.519500    0.297800   -1.414400
C      -3.374500   -0.860200    3.063700
H      -4.255400   -0.627600    3.667800
H      -2.494800   -0.771900    3.705500
H      -3.444500   -1.896200    2.725800
Au      1.465400   -1.367100   -0.559500
Au     -1.557400   -2.044600    0.030400
Cl     -1.543500   -4.246700   -0.755100
S       2.055100   -3.595400   -1.181300
C       1.849100   -4.600100    0.312000
H       2.249600   -5.594700    0.114200
H       0.773600   -4.662000    0.476800
H       2.348600   -4.135600    1.160300
C       3.864500   -3.586500   -1.315300
H       4.323200   -3.239700   -0.391400
H       4.124700   -2.911900   -2.129500
H       4.200900   -4.595900   -1.554500
94
Molecule Name
S      -0.742900    0.620400    0.733900
Si      1.158200    1.676300   -1.358600
Si      2.204800    0.257600    1.371900
Si     -3.345800   -0.582500    1.469900
C       0.902200    0.334800   -0.018800
C      -1.651800   -0.703700    0.686100
C      -0.382900    1.762300   -2.463700
C      -0.694300    0.695100   -3.314600
H      -0.074800   -0.198100   -3.302800
C      -1.778100    0.746500   -4.179800
H      -1.989500   -0.093100   -4.834600
C      -2.587700    1.875400   -4.212600
H      -3.437700    1.919000   -4.885500
C      -2.297600    2.947500   -3.381800
H      -2.920900    3.835500   -3.402900
C      -1.205700    2.890500   -2.523000
H      -0.989500    3.746700   -1.893600
C       3.946500    0.420200    0.657700
C       4.563800   -0.655400    0.008900
H       4.033600   -1.599000   -0.079900
C       5.841200   -0.543900   -0.522200
H       6.297400   -1.392500   -1.021700
C       6.537200    0.653800   -0.411200
H       7.536700    0.743900   -0.823600
C       5.948700    1.731900    0.235300
H       6.487500    2.669000    0.330400
C       4.668200    1.613000    0.763100
H       4.226100    2.469600    1.260300
C       1.433000    3.407400   -0.633400
C       2.539500    4.173800   -1.015200
H       3.261600    3.765500   -1.714100
C       2.745000    5.454800   -0.516400
H       3.613900    6.023800   -0.831200
C       1.840700    6.005600    0.380500
H       1.997800    7.005700    0.770800
C       0.732700    5.266600    0.775100
H       0.019000    5.686300    1.476400
C       0.535800    3.986500    0.274500
H      -0.335200    3.429200    0.605600
C       2.606200    1.270000   -2.485000
H       2.461600    0.292600   -2.950400
H       3.558500    1.249900   -1.953600
H       2.661300    2.015100   -3.284100
C       1.957200    1.610700    2.658500
H       0.986000    1.498500    3.147200
H       1.998300    2.612300    2.226200
H       2.725900    1.531700    3.432700
C       2.178100   -1.379200    2.336100
C       3.296500   -1.706800    3.112600
H       4.170300   -1.061600    3.094500
C       3.327300   -2.850700    3.899800
H       4.211200   -3.080000    4.486200
C       2.228600   -3.699000    3.935200
H       2.246500   -4.591300    4.552600
C       1.105100   -3.392500    3.178600
H       0.235900   -4.042400    3.210100
C       1.082800   -2.248400    2.387900
H       0.192600   -2.030100    1.805100
C      -3.868400    1.101400    2.148800
C      -3.535300    1.496200    3.449800
H      -2.999600    0.813200    4.102600
C      -3.879100    2.750900    3.935300
H      -3.612000    3.031500    4.949000
C      -4.566500    3.644600    3.124400
H      -4.838800    4.624700    3.502000
C      -4.905700    3.276000    1.829100
H      -5.444800    3.968500    1.190800
C      -4.559900    2.019300    1.350400
H      -4.839600    1.744700    0.338000
C      -4.583600   -1.100800    0.146000
C      -5.903300   -1.407400    0.496000
H      -6.216200   -1.347100    1.534700
C      -6.834000   -1.786200   -0.461700
H      -7.851000   -2.022300   -0.165800
C      -6.463500   -1.858400   -1.798700
H      -7.190000   -2.150400   -2.550000
C      -5.161600   -1.549600   -2.169000
H      -4.869100   -1.592600   -3.213100
C      -4.232200   -1.177900   -1.204700
H      -3.216800   -0.940700   -1.506900
C      -3.334400   -1.834400    2.876400
H      -4.295000   -1.843600    3.398200
H      -2.554700   -1.607600    3.607600
H      -3.145300   -2.835300    2.482800
Au      0.929200   -1.524100   -0.968800
S       0.853500   -3.684500   -1.975400
C      -0.873200   -4.160900   -1.685600
H      -0.993500   -5.219100   -1.918500
H      -1.480900   -3.564100   -2.363800
H      -1.164300   -3.940300   -0.660100
C       1.696600   -4.763400   -0.785000
H       1.363000   -4.551900    0.229400
H       2.761900   -4.553300   -0.868700
H       1.508400   -5.802600   -1.055900
94
Molecule Name
S      -0.605100    0.308500    1.358100
Si      1.546700    2.090200    0.139800
Si      2.139500   -0.924200    1.244400
Si     -3.472400   -0.895900    0.107500
C       0.975100    0.287100    0.353700
C      -1.772300   -0.264200    0.316200
C       0.209100    3.227100   -0.570900
C      -0.851300    2.804100   -1.376300
H      -1.018900    1.742800   -1.532500
C      -1.717900    3.712900   -1.971900
H      -2.540800    3.352500   -2.580000
C      -1.541900    5.075700   -1.775100
H      -2.217800    5.786700   -2.239100
C      -0.499900    5.521500   -0.972900
H      -0.356800    6.584400   -0.806100
C       0.359200    4.606800   -0.378800
H       1.161700    4.976600    0.252600
C       3.888300   -0.828900    0.520800
C       4.175400   -1.371200   -0.736600
H       3.380100   -1.851400   -1.300200
C       5.452900   -1.318500   -1.275900
H       5.650000   -1.749100   -2.252600
C       6.484400   -0.721400   -0.560900
H       7.485100   -0.680100   -0.978200
C       6.228000   -0.187200    0.693900
H       7.029600    0.272100    1.263100
C       4.944200   -0.243700    1.225800
H       4.766200    0.178100    2.209500
C       2.066100    2.847800    1.797200
C       3.410300    3.093200    2.097400
H       4.177100    2.861500    1.365100
C       3.793800    3.632600    3.320100
H       4.843700    3.816100    3.525400
C       2.834600    3.939700    4.275200
H       3.130500    4.359700    5.230800
C       1.492500    3.712600    3.997000
H       0.735800    3.956000    4.735700
C       1.116300    3.178000    2.772400
H       0.062200    3.018100    2.569300
C       3.004300    2.215700   -1.046000
H       2.694600    1.881400   -2.039400
H       3.865100    1.618600   -0.742800
H       3.313500    3.261800   -1.128800
C       2.244200   -0.568500    3.088500
H       1.262700   -0.702000    3.548600
H       2.577900    0.449900    3.298400
H       2.933500   -1.269600    3.567800
C       1.633500   -2.745800    1.069300
C       2.569400   -3.716300    1.448300
H       3.554100   -3.409200    1.789500
C       2.279100   -5.072700    1.385300
H       3.027500   -5.800300    1.682300
C       1.033700   -5.496200    0.940400
H       0.801100   -6.554900    0.891400
C       0.087200   -4.553000    0.563300
H      -0.892800   -4.874700    0.225000
C       0.386100   -3.196200    0.628200
H      -0.372200   -2.476200    0.336200
C      -4.094100   -1.560800    1.762200
C      -3.305300   -2.432500    2.521700
H      -2.309900   -2.698800    2.179000
C      -3.764700   -2.955200    3.722400
H      -3.134100   -3.626600    4.295900
C      -5.026700   -2.612400    4.192300
H      -5.386100   -3.017400    5.132500
C      -5.821900   -1.744200    3.457300
H      -6.805900   -1.467500    3.822100
C      -5.357300   -1.223000    2.255900
H      -5.986500   -0.538100    1.696300
C      -4.633200    0.473400   -0.472600
C      -5.752100    0.199000   -1.266600
H      -5.950700   -0.818000   -1.591500
C      -6.626000    1.206600   -1.655300
H      -7.486600    0.969300   -2.272400
C      -6.396600    2.516200   -1.254700
H      -7.077500    3.305300   -1.556900
C      -5.290100    2.811600   -0.468800
H      -5.099700    3.833400   -0.157800
C      -4.419500    1.800000   -0.085600
H      -3.550300    2.048600    0.515100
C      -3.460800   -2.275600   -1.171800
H      -4.464700   -2.682800   -1.319400
H      -2.818100   -3.094400   -0.840900
H      -3.091100   -1.912500   -2.133900
Au      0.591400   -0.471700   -1.538000
S       0.125000   -1.340600   -3.710800
C       1.003600   -2.924100   -3.801300
H       0.851000   -3.361600   -4.788100
H       0.569000   -3.568200   -3.038300
H       2.064100   -2.787400   -3.597800
C       1.113500   -0.339800   -4.854400
H       2.155200   -0.315100   -4.539300
H       0.699000    0.667000   -4.826400
H       1.018800   -0.748000   -5.860800
111
D:/CSeC/CSeC/CSeC_real/csec_real.mol
Se     -0.000200    0.922800   -0.000200
C      -1.581600   -0.028400   -0.023400
C       1.581400   -0.028000    0.023400
Si     -2.949700    1.013100    0.743200
Si     -1.879100   -1.581900   -1.022100
Si      1.879800   -1.581100    1.022600
Si      2.949300    1.013500   -0.743800
C      -4.651500    0.500300    0.145600
C      -2.722100    2.840200    0.313300
C      -2.715000    3.229700   -1.032000
C      -2.642900    4.566400   -1.394900
C      -2.574200    5.549400   -0.415100
C      -2.582900    5.186300    0.923700
C      -2.658300    3.845500    1.281600
C      -2.900100    0.835100    2.630300
C      -4.014700    0.382900    3.344300
C      -3.989200    0.260900    4.728900
C      -2.843200    0.595500    5.435500
C      -1.724700    1.052800    4.749700
C      -1.756700    1.166100    3.366700
C      -0.348200   -2.258900   -1.863200
C      -3.024100   -1.059000   -2.445400
C      -4.264400   -1.654800   -2.687100
C      -5.042500   -1.284100   -3.777900
C      -4.595200   -0.303900   -4.652500
C      -3.363900    0.301600   -4.432400
C      -2.592600   -0.074300   -3.341300
C      -2.728000   -2.973500   -0.069000
C      -2.923000   -4.210900   -0.696300
C      -3.548900   -5.263600   -0.042400
C      -3.996200   -5.102600    1.262600
C      -3.807900   -3.887800    1.906900
C      -3.179700   -2.839100    1.246400
C       0.349300   -2.259000    1.863900
C       2.729500   -2.972600    0.070000
C       2.925200   -4.209500    0.698100
C       3.551600   -5.262300    0.044900
C       3.998700   -5.101900   -1.260300
C       3.809600   -3.887600   -1.905400
C       3.181000   -2.838800   -1.245500
C       3.024500   -1.056900    2.445700
C       2.592600   -0.071900    3.341000
C       3.363700    0.304700    4.432000
C       4.595200   -0.300200    4.652400
C       5.043000   -1.280700    3.778300
C       4.264900   -1.652200    2.687700
C       4.651300    0.501400   -0.146500
C       2.899100    0.835000   -2.630800
C       4.013600    0.382500   -3.344900
C       3.987700    0.259900   -4.729400
C       2.841600    0.594400   -5.435900
C       1.723400    1.052100   -4.750100
C       1.755600    1.165900   -3.367100
C       2.721300    2.840600   -0.314200
C       2.714500    3.230300    1.031000
C       2.642200    4.567100    1.393800
C       2.573000    5.549900    0.413900
C       2.581300    5.186700   -0.924900
C       2.656900    3.845800   -1.282600
H      -4.752300    0.674500   -0.926400
H      -5.401200    1.113100    0.654700
H      -4.874400   -0.551100    0.338800
H      -2.771100    2.474600   -1.811100
H      -2.641200    4.843800   -2.444000
H      -2.515400    6.595600   -0.696400
H      -2.531100    5.948800    1.694000
H      -2.671900    3.581000    2.333800
H      -4.924400    0.118500    2.815200
H      -4.868700   -0.094100    5.256000
H      -2.820000    0.501500    6.515900
H      -0.825300    1.319700    5.294600
H      -0.870600    1.530600    2.854000
H       0.232500   -1.468800   -2.344900
H       0.311900   -2.800300   -1.186600
H      -0.666700   -2.953600   -2.645800
H      -4.632300   -2.421200   -2.012900
H      -6.002700   -1.762000   -3.943100
H      -5.202300   -0.012000   -5.502900
H      -3.006000    1.067600   -5.112800
H      -1.632300    0.408700   -3.184600
H      -2.580900   -4.361500   -1.716300
H      -3.685700   -6.211900   -0.551600
H      -4.484200   -5.923900    1.776900
H      -4.143800   -3.755500    2.930000
H      -3.023300   -1.905800    1.777700
H       0.668400   -2.950900    2.648800
H      -0.308800   -2.803900    1.188000
H      -0.233700   -1.468900    2.342600
H       2.583200   -4.359600    1.718200
H       3.689000   -6.210200    0.554700
H       4.487200   -5.923200   -1.774100
H       4.145400   -3.755900   -2.928600
H       3.024000   -1.906000   -1.777400
H       1.632100    0.410700    3.184000
H       3.005500    1.071000    5.112000
H       5.202200   -0.007700    5.502700
H       6.003300   -1.758200    3.943700
H       4.633200   -2.418800    2.013800
H       4.752500    0.676500    0.925300
H       5.400700    1.113800   -0.656300
H       4.874300   -0.550200   -0.338700
H       4.923300    0.118300   -2.815900
H       4.867100   -0.095400   -5.256600
H       2.818200    0.499900   -6.516300
H       0.823900    1.318900   -5.294900
H       0.869600    1.530700   -2.854400
H       2.771100    2.475400    1.810200
H       2.640800    4.844700    2.442800
H       2.514100    6.596200    0.695000
H       2.529100    5.949000   -1.695400
H       2.670200    3.581100   -2.334800
96
Molecule Name
Se     -0.589100    1.117800    0.637100
Si      1.386300    1.645700   -1.710800
Si      2.404800    0.968000    1.314600
Si     -3.438800    0.239400    1.472300
C       1.163400    0.625500   -0.099800
C      -1.765400   -0.221800    0.675600
C      -0.093700    1.433100   -2.873900
C      -0.706300    0.193400   -3.087900
H      -0.409200   -0.667300   -2.495000
C      -1.699000    0.028500   -4.044900
H      -2.153200   -0.946700   -4.184200
C      -2.105900    1.109400   -4.817000
H      -2.878300    0.983500   -5.568600
C      -1.516000    2.350700   -4.622100
H      -1.827000    3.201200   -5.220000
C      -0.523100    2.507200   -3.663000
H      -0.072500    3.485400   -3.531000
C       4.191000    0.861500    0.703200
C       4.825200   -0.376600    0.553200
H       4.276600   -1.284600    0.785800
C       6.146400   -0.467800    0.137500
H       6.619300   -1.439500    0.037000
C       6.870200    0.686600   -0.135200
H       7.903900    0.619000   -0.457400
C       6.267100    1.926700    0.021200
H       6.829700    2.833300   -0.176400
C       4.943700    2.009800    0.438900
H       4.493900    2.989500    0.560300
C       1.555400    3.503500   -1.371200
C       2.766500    4.168000   -1.592800
H       3.619900    3.618200   -1.975500
C       2.908600    5.526600   -1.334200
H       3.859900    6.015400   -1.518100
C       1.834400    6.257300   -0.846300
H       1.942000    7.317400   -0.642500
C       0.617600    5.623300   -0.627800
H      -0.230400    6.186500   -0.252800
C       0.483400    4.267100   -0.891000
H      -0.483000    3.801100   -0.724600
C       2.908000    1.077500   -2.658300
H       2.737800    0.070700   -3.046000
H       3.814100    1.061500   -2.051100
H       3.066200    1.739600   -3.514900
C       2.164300    2.668600    2.090900
H       1.178200    2.751900    2.554200
H       2.260600    3.478500    1.365500
H       2.907800    2.820400    2.878500
C       2.255400   -0.281300    2.731700
C       3.155300   -0.151600    3.798300
H       3.917200    0.622500    3.770400
C       3.112400   -1.002500    4.893400
H       3.825900   -0.880400    5.701800
C       2.158400   -2.011100    4.952100
H       2.120700   -2.678100    5.807100
C       1.255500   -2.159600    3.909100
H       0.505900   -2.943400    3.943300
C       1.306700   -1.303600    2.814000
H       0.589000   -1.445300    2.012200
C      -3.466700    2.017300    2.096500
C      -2.871200    2.360300    3.316700
H      -2.384200    1.597400    3.916800
C      -2.889300    3.666600    3.785100
H      -2.422700    3.907900    4.734400
C      -3.507300    4.662600    3.039400
H      -3.525300    5.683800    3.405000
C      -4.106900    4.344500    1.828300
H      -4.597500    5.116800    1.245100
C      -4.086900    3.035300    1.364600
H      -4.570700    2.799900    0.421900
C      -4.754600   -0.000700    0.157600
C      -6.037800   -0.428100    0.514300
H      -6.266100   -0.658700    1.550400
C      -7.037200   -0.569800   -0.438500
H      -8.024600   -0.906300   -0.140800
C      -6.770600   -0.285200   -1.771300
H      -7.549600   -0.398600   -2.517800
C      -5.502500    0.137900   -2.145900
H      -5.284400    0.355200   -3.185800
C      -4.504600    0.276500   -1.190500
H      -3.516300    0.594500   -1.508200
C      -3.666500   -0.943200    2.909700
H      -4.574500   -0.697900    3.467200
H      -2.823000   -0.886800    3.601500
H      -3.739600   -1.971700    2.550700
Au      1.438200   -1.360700   -0.671300
Au     -1.596100   -2.086700    0.053100
Cl     -1.505700   -4.312100   -0.652800
S       1.908200   -3.569700   -1.448400
C       1.985100   -4.608900    0.033700
H       2.353800   -5.593400   -0.255500
H       0.957700   -4.690600    0.386300
H       2.622100   -4.157400    0.792100
C       3.664400   -3.522300   -1.903100
H       4.273200   -3.125400   -1.093300
H       3.751200   -2.874800   -2.774500
H       3.982600   -4.531400   -2.167400
94
Molecule Name
Se     -0.975300    0.597700    0.705600
Si      1.179000    1.733900   -1.294300
Si      2.042100    0.351200    1.500700
Si     -3.549400   -1.017900    1.195600
C       0.879900    0.372400   -0.000600
C      -1.796200   -0.946200    0.531500
C      -0.190500    1.779000   -2.607800
C      -0.931700    0.659600   -2.997900
H      -0.813900   -0.278000   -2.461300
C      -1.828200    0.716000   -4.058600
H      -2.389800   -0.170100   -4.335500
C      -2.009600    1.903300   -4.755100
H      -2.709300    1.950200   -5.583300
C      -1.291500    3.031600   -4.381500
H      -1.429100    3.966000   -4.916000
C      -0.396700    2.966400   -3.321800
H       0.151000    3.861600   -3.043200
C       3.857600    0.469900    0.971700
C       4.514400   -0.627000    0.402900
H       3.969100   -1.555900    0.263000
C       5.847100   -0.557800    0.022200
H       6.334100   -1.424200   -0.414300
C       6.562700    0.618800    0.209000
H       7.605300    0.676300   -0.085400
C       5.937300    1.716300    0.783800
H       6.491700    2.635500    0.943200
C       4.601300    1.638300    1.161500
H       4.133000    2.507400    1.611200
C       1.223300    3.467700   -0.525400
C       2.419300    4.184300   -0.409800
H       3.343800    3.752400   -0.779000
C       2.456400    5.447700    0.169300
H       3.398600    5.981500    0.243000
C       1.289900    6.027500    0.648000
H       1.315300    7.013200    1.100700
C       0.087700    5.340100    0.536400
H      -0.831000    5.787600    0.901100
C       0.058700    4.080400   -0.045700
H      -0.895500    3.570000   -0.133600
C       2.785100    1.474100   -2.240600
H       2.734200    0.535300   -2.796900
H       3.666600    1.439500   -1.599100
H       2.907800    2.285300   -2.964600
C       1.695900    1.770700    2.692000
H       0.687200    1.688400    3.104400
H       1.778800    2.747400    2.210400
H       2.396400    1.734100    3.531200
C       1.920900   -1.240300    2.530200
C       2.869000   -1.424100    3.545000
H       3.656700   -0.688600    3.684500
C       2.842100   -2.536200    4.375300
H       3.593500   -2.651900    5.149800
C       1.854800   -3.499700    4.212100
H       1.827100   -4.369000    4.860900
C       0.903100   -3.339400    3.214400
H       0.122000   -4.082000    3.084200
C       0.937800   -2.223900    2.383700
H       0.175200   -2.118500    1.616600
C      -4.153900    0.469500    2.197400
C      -3.574700    0.754500    3.441000
H      -2.790600    0.112400    3.833100
C      -3.977800    1.847800    4.194500
H      -3.512800    2.045000    5.155000
C      -4.976200    2.688600    3.718300
H      -5.294000    3.544300    4.304900
C      -5.565200    2.426500    2.489300
H      -6.347600    3.077200    2.112200
C      -5.157300    1.329300    1.740100
H      -5.633400    1.136900    0.783800
C      -4.668000   -1.251400   -0.303700
C      -5.671300   -2.225100   -0.316600
H      -5.801500   -2.879400    0.539800
C      -6.515100   -2.377100   -1.409600
H      -7.287000   -3.139700   -1.395500
C      -6.371500   -1.552900   -2.517500
H      -7.030300   -1.668500   -3.371900
C      -5.379700   -0.580500   -2.527000
H      -5.259900    0.067800   -3.388700
C      -4.536800   -0.435600   -1.432800
H      -3.761800    0.324200   -1.464700
C      -3.599700   -2.538100    2.302200
H      -4.590000   -2.670700    2.745900
H      -2.880900   -2.441600    3.119700
H      -3.340700   -3.433100    1.732200
Au      1.099300   -1.454700   -0.968800
S       1.318000   -3.542600   -2.097800
C       2.231000   -4.620900   -0.961800
H       2.416600   -5.577800   -1.450200
H       1.595700   -4.767500   -0.089700
H       3.164700   -4.154400   -0.653200
C       2.574100   -3.270300   -3.376600
H       3.466800   -2.818300   -2.948100
H       2.135000   -2.591100   -4.106100
H       2.808700   -4.220800   -3.856500
94
Molecule Name
Se     -0.594900    0.325300    1.446000
Si      1.659900    2.056500    0.049400
Si      2.239100   -0.955000    1.176400
Si     -3.550600   -0.880800    0.041300
C       1.076500    0.267900    0.309700
C      -1.825100   -0.317900    0.273400
C       0.324100    3.206400   -0.644000
C      -0.801800    2.788100   -1.357400
H      -1.019900    1.728300   -1.446200
C      -1.670500    3.701200   -1.943400
H      -2.544700    3.344900   -2.477800
C      -1.430500    5.063700   -1.829000
H      -2.108100    5.778200   -2.285000
C      -0.322100    5.505400   -1.118700
H      -0.128200    6.568400   -1.016900
C       0.538800    4.586500   -0.533700
H       1.394700    4.954200    0.025000
C       3.965900   -0.901000    0.395200
C       4.202200   -1.451900   -0.869000
H       3.379900   -1.916200   -1.406500
C       5.462700   -1.425700   -1.448600
H       5.620000   -1.862200   -2.430000
C       6.528000   -0.847000   -0.768800
H       7.515400   -0.826200   -1.218100
C       6.322100   -0.304600    0.491700
H       7.150200    0.140800    1.033500
C       5.055100   -0.334800    1.064200
H       4.916500    0.093500    2.051300
C       2.245700    2.839200    1.673700
C       3.606100    3.021100    1.945100
H       4.346200    2.726400    1.208100
C       4.039100    3.576800    3.143600
H       5.100700    3.709900    3.326100
C       3.114800    3.964400    4.103800
H       3.449600    4.397200    5.040800
C       1.757900    3.803200    3.853500
H       1.028200    4.112100    4.594900
C       1.332600    3.252900    2.652000
H       0.267400    3.152000    2.468400
C       3.084300    2.139900   -1.180800
H       2.737500    1.807100   -2.162200
H       3.938700    1.523500   -0.898600
H       3.416900    3.177400   -1.279900
C       2.421800   -0.580500    3.012200
H       1.463600   -0.714000    3.519600
H       2.761700    0.440900    3.196800
H       3.134800   -1.274000    3.467300
C       1.698500   -2.771000    1.045000
C       2.634300   -3.747700    1.408300
H       3.633800   -3.448100    1.711300
C       2.325500   -5.101100    1.378000
H       3.074400   -5.833300    1.662200
C       1.060900   -5.515800    0.981500
H       0.813900   -6.572200    0.957700
C       0.114300   -4.566600    0.620500
H      -0.880500   -4.880600    0.320100
C       0.431400   -3.212800    0.653600
H      -0.329500   -2.489300    0.377400
C      -4.208400   -1.511900    1.695100
C      -3.438200   -2.372900    2.485200
H      -2.437300   -2.648000    2.166000
C      -3.923000   -2.872400    3.685800
H      -3.306700   -3.535700    4.283700
C      -5.192300   -2.515900    4.124600
H      -5.571700   -2.901900    5.065000
C      -5.969700   -1.658100    3.358700
H      -6.959300   -1.371200    3.699400
C      -5.479900   -1.160500    2.157300
H      -6.095000   -0.483000    1.573300
C      -4.651500    0.531700   -0.551600
C      -5.694100    0.323100   -1.460300
H      -5.865900   -0.667500   -1.870300
C      -6.525100    1.364000   -1.856800
H      -7.327600    1.177500   -2.563200
C      -6.328100    2.640800   -1.348700
H      -6.976000    3.455300   -1.655800
C      -5.295400    2.871500   -0.448300
H      -5.129600    3.868300   -0.053600
C      -4.467500    1.827700   -0.058400
H      -3.655400    2.027600    0.634000
C      -3.576300   -2.266200   -1.230500
H      -4.590600   -2.647700   -1.376100
H      -2.955800   -3.098700   -0.891300
H      -3.194100   -1.921500   -2.194500
Au      0.574200   -0.513000   -1.540900
S      -0.014700   -1.414100   -3.671600
C       0.865500   -2.995000   -3.787000
H       0.665900   -3.445100   -4.759600
H       0.472600   -3.631400   -2.995500
H       1.934000   -2.850700   -3.638300
C       0.904200   -0.427300   -4.883200
H       1.961400   -0.393400   -4.626200
H       0.486800    0.578200   -4.847500
H       0.756400   -0.851400   -5.876600
11
Molecule Name
C       2.542900    1.397900    0.495800
H       2.160900    2.310900    0.034100
H       3.635600    1.396500    0.453400
H       2.193900    1.338300    1.528600
C       2.543200   -1.397700    0.495900
H       3.635900   -1.396000    0.453600
H       2.194100   -1.338200    1.528700
H       2.161500   -2.310800    0.034300
S       1.912100   -0.000000   -0.483500
Cl     -2.670400    0.000000    0.295300
Au     -0.401200   -0.000000   -0.092000
