200
opt_8a_homo
Y       5.372300    1.990800    5.051100
Y       5.533300    4.448500    7.793100
Si      7.421400    0.002600    2.372100
Si      5.899300    4.619500   11.629300
O       4.709800    3.221200    3.490600
O       6.613900    3.810900    5.858900
O       3.504200    0.481500    4.757900
O       3.578500    5.205600    7.987100
O       4.635400    2.382700    7.249300
O       6.439200    6.685200    7.500100
C       5.877500    5.293500    3.349900
C       4.707600    4.516200    3.142300
C       3.574600    5.109000    2.514800
C       3.629700    6.474400    2.202200
H       2.763300    6.923800    1.738400
C       4.750500    7.281200    2.434900
C       5.865500    6.650900    2.992800
H       6.785900    7.212000    3.132300
C       2.347700    4.263500    2.104900
C       1.696800    3.593900    3.335400
H       2.390500    2.918100    3.835400
H       0.815100    3.016700    3.023500
H       1.366400    4.341100    4.064100
C       2.793800    3.183700    1.087300
H       3.179800    3.650100    0.173000
H       1.941500    2.549900    0.806400
H       3.581500    2.550900    1.501900
C       1.250400    5.105600    1.420000
H       0.852700    5.883100    2.082400
H       0.415200    4.451000    1.144200
H       1.607000    5.584200    0.500900
C       4.816800    8.765200    2.023900
C       3.459200    9.298500    1.525800
H       3.548200   10.362200    1.276100
H       2.678800    9.199200    2.289100
H       3.121500    8.778000    0.622700
C       5.847400    8.930600    0.880300
H       5.916500    9.980800    0.568500
H       5.558900    8.334400    0.007000
H       6.847300    8.606300    1.189300
C       5.254500    9.637700    3.223800
H       5.313200   10.693300    2.929600
H       6.241900    9.346100    3.599000
H       4.539500    9.553800    4.050000
C       7.221200    4.715400    3.703900
C       7.596100    4.112200    4.933100
C       8.977400    3.816800    5.179700
C       9.882100    4.040800    4.134600
H      10.922700    3.800400    4.301100
C       9.534100    4.560800    2.881500
C       8.199900    4.907800    2.708400
H       7.864500    5.341600    1.774400
C       9.560200    3.394300    6.558500
C       8.821100    2.208900    7.211900
H       8.830900    1.331200    6.557000
H       7.784900    2.444500    7.448700
H       9.315000    1.934100    8.151400
C      11.042300    2.955600    6.469200
H      11.374800    2.630700    7.461300
H      11.707500    3.768500    6.161100
H      11.179500    2.114200    5.780600
C       9.519500    4.624200    7.497300
H       9.899500    4.365300    8.493200
H       8.507900    5.016500    7.625700
H      10.141000    5.432700    7.093400
C      10.608200    4.755800    1.796000
C      11.287900    3.401400    1.483500
H      12.061700    3.530800    0.716500
H      10.558400    2.673400    1.111100
H      11.767800    2.970600    2.368800
C      10.017300    5.307500    0.484200
H       9.559600    6.293600    0.624200
H       9.259600    4.635900    0.065100
H      10.813100    5.417000   -0.261400
C      11.675700    5.756200    2.301300
H      11.225700    6.732000    2.519700
H      12.453300    5.903700    1.541500
H      12.166300    5.402000    3.214400
C       7.029900    0.485500    4.136200
H       7.923900    1.042100    4.481300
H       7.030900   -0.445100    4.731400
C       9.241100   -0.527900    2.187300
H       9.921600    0.283800    2.476100
H       9.482700   -0.810700    1.153200
H       9.469500   -1.389400    2.829600
C       6.388700   -1.491900    1.795400
H       6.385600   -2.297400    2.542300
H       6.809600   -1.907400    0.870000
H       5.346300   -1.227400    1.580600
C       7.126200    1.407400    1.133300
H       6.075800    1.723400    1.120000
H       7.399500    1.101000    0.114200
H       7.720700    2.293400    1.387700
C       3.371900   -0.212400    3.475600
H       4.008800   -1.100500    3.509000
H       3.729700    0.461500    2.694700
C       1.892000   -0.563300    3.363500
H       1.329500    0.280500    2.949600
H       1.727300   -1.435600    2.724100
C       1.503700   -0.803800    4.830100
H       1.818800   -1.803600    5.151500
H       0.429200   -0.710500    5.012300
C       2.297200    0.274600    5.564300
H       1.762300    1.226500    5.609900
H       2.611500   -0.008300    6.570000
C       1.879400    3.570400    7.635600
C       2.348400    4.904500    7.542800
C       1.478300    5.918700    7.033500
C       0.211900    5.535700    6.583200
H      -0.450300    6.303800    6.204000
C      -0.265400    4.216100    6.612900
C       0.591900    3.260800    7.153300
H       0.259200    2.233900    7.258000
C       1.880700    7.410600    7.042900
C       3.130200    7.646800    6.164800
H       3.990200    7.087700    6.533500
H       3.388700    8.715000    6.161800
H       2.946800    7.343400    5.128000
C       2.156300    7.860500    8.499100
H       1.244800    7.784300    9.104200
H       2.484000    8.909000    8.518600
H       2.924100    7.242000    8.967400
C       0.769300    8.328700    6.490500
H       0.530800    8.106100    5.443900
H       1.109700    9.369900    6.535100
H      -0.154000    8.261700    7.076800
C      -1.703900    3.900500    6.159300
C      -2.698600    4.578900    7.133400
H      -3.734900    4.373300    6.835500
H      -2.563900    5.665800    7.150900
H      -2.557600    4.209600    8.155800
C      -1.997300    2.387400    6.154900
H      -1.312400    1.845200    5.491400
H      -3.018000    2.207900    5.797600
H      -1.919800    1.950800    7.157000
C      -1.957700    4.436000    4.730900
H      -1.285300    3.962800    4.007300
H      -1.807700    5.518600    4.665800
H      -2.990400    4.227700    4.424100
C       2.539200    2.488400    8.450200
C       3.789100    1.852000    8.205000
C       4.125800    0.675600    8.949000
C       3.250800    0.277900    9.970600
H       3.521400   -0.589200   10.558000
C       2.058000    0.928400   10.294300
C       1.726800    2.022100    9.502000
H       0.803300    2.559900    9.677100
C       5.393400   -0.211100    8.769500
C       5.972900   -0.198100    7.344100
H       6.739600   -0.973700    7.240100
H       6.470000    0.745600    7.122500
H       5.202400   -0.411600    6.593500
C       5.081900   -1.704400    9.064700
H       4.234700   -2.064700    8.469000
H       4.863600   -1.900800   10.117600
H       5.957400   -2.312100    8.809700
C       6.490600    0.249300    9.757000
H       7.386700   -0.377400    9.657600
H       6.138300    0.177900   10.791700
H       6.780900    1.287700    9.576200
C       1.168000    0.408000   11.437700
C       1.977200    0.348400   12.754700
H       2.348000    1.340900   13.032500
H       2.841900   -0.319000   12.674400
H       1.346700   -0.024100   13.571600
C      -0.060500    1.307700   11.673700
H       0.230300    2.332600   11.930800
H      -0.653900    0.911500   12.505600
H      -0.713600    1.348900   10.794500
C       0.665000   -1.013300   11.086400
H       0.033900   -1.408100   11.892500
H       1.495500   -1.712500   10.940000
H       0.070400   -1.001800   10.165100
C       6.641600    4.334300    9.936400
H       7.164600    3.361800    9.977800
H       7.455900    5.073700    9.809700
C       4.922900    6.248300   11.725900
H       5.560600    7.125300   11.552500
H       4.477400    6.368400   12.722500
H       4.104500    6.273600   10.995300
C       4.717900    3.223300   12.117200
H       3.887300    3.123400   11.408900
H       4.290400    3.407700   13.112200
H       5.233800    2.255700   12.155700
C       7.236200    4.717100   12.982900
H       7.823000    3.789700   13.027800
H       6.799300    4.881200   13.977900
H       7.940800    5.538200   12.792300
C       7.056700    7.325900    6.338000
H       6.279300    7.474400    5.584700
H       7.812100    6.644700    5.944800
C       7.613500    8.645600    6.862500
H       8.611600    8.500800    7.292700
H       7.686500    9.399200    6.073100
C       6.601400    9.014300    7.957600
H       5.699000    9.448500    7.513800
H       6.997400    9.720600    8.693100
C       6.288400    7.657800    8.584400
H       7.001500    7.390400    9.370300
H       5.272600    7.572000    8.972900


200
opt_8a_hetero
Y      11.400700    0.328400    0.015700
Si      9.054200    2.998900    1.387500
C       9.399700    2.361000    3.138900
H       9.448700    1.265300    3.159100
H       8.605500    2.674700    3.830300
H      10.350600    2.733700    3.537700
C       8.826300    4.885900    1.502600
H       8.561600    5.313800    0.526200
H       9.748800    5.380900    1.834100
H       8.032600    5.158300    2.212100
O      13.293500    0.373000    1.295800
C      13.078200    0.612100    2.636600
C      12.511400   -0.439900    3.408300
C      12.325800   -0.256100    4.782900
C      12.667900    0.928500    5.442600
C      12.431900    1.069700    6.957200
C      13.202600    1.942000    4.650800
H      13.467700    2.876400    5.127600
C      13.417200    1.842600    3.260800
C      14.016400    3.121900    2.605900
C      14.226100    3.078000    1.082900
H      13.308400    2.867800    0.533600
H      14.988100    2.353800    0.788000
H      14.588600    4.055100    0.745400
C      13.078300    4.327200    2.880500
H      12.095300    4.169500    2.426400
H      13.508200    5.238200    2.446300
H      12.927800    4.510500    3.948200
C      15.400800    3.416800    3.240000
H      15.823400    4.333800    2.811000
H      16.100400    2.598300    3.038200
H      15.341900    3.554800    4.324100
O      10.435400   -0.963000    1.395700
C      10.935300   -1.993200    2.106700
C      12.099800   -1.796100    2.904500
C      12.733300   -2.907000    3.475700
C      12.239600   -4.208900    3.342700
C      13.000700   -5.397100    3.959300
C      11.002300   -4.340000    2.701700
H      10.547300   -5.319800    2.665600
C      10.306700   -3.270900    2.115000
C       8.866200   -3.476100    1.584000
C       8.799900   -3.356900    0.046100
H       9.379800   -4.152800   -0.434100
H       9.195100   -2.400100   -0.296400
H       7.760000   -3.446200   -0.297200
C       8.300500   -4.865700    1.950200
H       8.847400   -5.681800    1.463900
H       7.258700   -4.928700    1.614600
H       8.311900   -5.040600    3.031800
C       7.927300   -2.425900    2.229900
H       8.249400   -1.407500    2.005000
H       7.910800   -2.545000    3.320000
H       6.901400   -2.561000    1.862500
O       9.925300    0.019600   -1.932000
C       8.480600    0.049800   -1.771700
H       8.177500    1.079600   -1.555000
H       8.228800   -0.587800   -0.924200
C       7.949200   -0.435700   -3.119500
H       7.896000   -1.528500   -3.132800
H       6.947000   -0.046000   -3.320000
C       9.007500    0.073600   -4.134600
H       8.621300    0.888000   -4.754400
H       9.329400   -0.729500   -4.802400
C      10.175700    0.567800   -3.258600
H      11.155200    0.212800   -3.574200
H      10.188200    1.661700   -3.175800
Y      15.080300   -0.328600   -0.015900
Si     17.428100   -2.996600   -1.389100
C      17.080900   -2.359700   -3.140500
H      17.030100   -1.264200   -3.161000
H      17.875400   -2.672300   -3.832200
H      16.130500   -2.734200   -3.538900
C      17.659000   -4.883200   -1.503800
H      17.924600   -5.310600   -0.527400
H      16.737200   -5.379800   -1.835100
H      18.453000   -5.154600   -2.213400
O      13.187300   -0.373600   -1.295600
C      13.402300   -0.612500   -2.636500
C      13.968300    0.439700   -3.408200
C      14.153300    0.256300   -4.783000
C      13.811400   -0.928400   -5.442700
C      14.046700   -1.069400   -6.957300
C      13.277600   -1.942300   -4.650700
H      13.012800   -2.876800   -5.127500
C      13.063600   -1.843200   -3.260600
C      12.465400   -3.122800   -2.605400
C      12.256600   -3.079100   -1.082300
H      13.174600   -2.868600   -0.533500
H      11.494600   -2.355000   -0.786900
H      11.894500   -4.056200   -0.744700
C      13.404100   -4.327600   -2.880600
H      14.387300   -4.169300   -2.427100
H      12.975000   -5.238800   -2.446100
H      13.554000   -4.510800   -3.948400
C      11.080800   -3.418500   -3.238800
H      10.659100   -4.335800   -2.809800
H      10.380900   -2.600500   -3.036500
H      11.139200   -3.556200   -4.323000
C      14.379700    1.796000   -2.904400
C      15.544400    1.993200   -2.107000
O      16.044800    0.963100   -1.396200
O      16.554800   -0.020800    1.932800
C      17.999700   -0.049900    1.774000
H      18.303700   -1.079100    1.555700
H      18.252000    0.589400    0.927900
C      18.529500    0.433500    3.123200
H      18.582100    1.526300    3.138500
H      19.531600    0.043800    3.324100
C      17.470200   -0.078100    4.136300
H      17.856300   -0.893100    4.755300
H      17.147100    0.723800    4.805000
C      16.303400   -0.571600    3.258200
H      15.323300   -0.217800    3.573300
H      16.291800   -1.665400    3.173500
C      16.172700    3.271000   -2.115300
C      15.476700    4.340100   -2.701600
C      14.239200    4.208800   -3.342100
C      13.745700    2.906900   -3.475100
C      13.477600    5.397000   -3.958200
H      15.931500    5.320000   -2.665400
C      17.613500    3.476400   -1.585000
C      17.680700    3.356900   -0.047200
H      17.100900    4.152400    0.433700
H      17.286000    2.399800    0.295200
H      18.720800    3.446300    0.295600
C      18.178600    4.866300   -1.951200
H      17.631500    5.682100   -1.464600
H      19.220500    4.929600   -1.615900
H      18.166800    5.041400   -3.032700
C      18.552200    2.426600   -2.231700
H      18.230500    1.408100   -2.006700
H      18.568100    2.545900   -3.321700
H      19.578400    2.561900   -1.864800
C      16.078200   -2.528100   -0.174900
H      15.249500   -3.239100   -0.338300
H      16.446800   -2.771200    0.840600
C      19.121100   -2.289900   -0.881700
H      19.432600   -2.634300    0.113900
H      19.892000   -2.618000   -1.591700
H      19.130300   -1.192600   -0.881800
C       7.360400    2.295000    0.879200
H       7.349100    1.197800    0.879900
H       6.589500    2.624900    1.588500
H       7.050100    2.639500   -0.116700
C      10.403800    2.528600    0.173500
H      10.035100    2.770800   -0.842200
H      11.232900    3.239300    0.335900
H      14.593600    1.078700   -5.337900
H      12.853800    2.724700   -4.069600
H      13.625000   -2.725000    4.070500
H      11.884800   -1.078300    5.337600
C      13.238200   -0.016100    7.709300
H      13.065100    0.057300    8.790200
H      12.953300   -1.025500    7.394500
H      14.314100    0.100400    7.530800
C      10.925500    0.887600    7.262400
H      10.327400    1.645000    6.743300
H      10.562800   -0.096200    6.946800
H      10.739500    0.982800    8.339500
C      12.865800    2.446600    7.495000
H      13.934800    2.630900    7.335200
H      12.303500    3.263100    7.027600
H      12.681400    2.495700    8.574300
C      14.435400   -5.452300    3.382000
H      14.416300   -5.586700    2.294300
H      14.992100   -4.532400    3.592600
H      14.995200   -6.288700    3.819700
C      13.079200   -5.224700    5.495700
H      12.076000   -5.192700    5.936400
H      13.624800   -6.060800    5.951600
H      13.595400   -4.299200    5.774000
C      12.319600   -6.747700    3.665300
H      12.913700   -7.563000    4.094300
H      11.317500   -6.805800    4.105400
H      12.231300   -6.931800    2.588300
C      15.553000   -0.886500   -7.263300
H      15.915300    0.097400   -6.947700
H      16.151600   -1.643700   -6.744500
H      15.738500   -0.981600   -8.340500
C      13.613300   -2.446400   -7.495200
H      14.176100   -3.262700   -7.028100
H      12.544400   -2.631200   -7.334900
H      13.797200   -2.495300   -8.574500
C      13.239500    0.016100   -7.709000
H      13.524200    1.025600   -7.394200
H      13.412200   -0.057100   -8.790000
H      12.163800   -0.100900   -7.530000
C      13.398500    5.224900   -5.494500
H      12.882400    4.299300   -5.772800
H      12.852500    6.060900   -5.950000
H      14.401500    5.193200   -5.935700
C      14.158500    6.747700   -3.664200
H      15.160400    6.806100   -4.104800
H      13.564000    7.563000   -4.092700
H      14.247400    6.931500   -2.587200
C      12.043100    5.451800   -3.380300
H      11.486500    4.531800   -3.590800
H      12.062700    5.585900   -2.292600
H      11.482900    6.288200   -3.817600

