24
1-EDF2
O      -2.752000    1.452000   -0.784000
O      -2.856000   -0.066000    1.461000
O      -2.574000   -1.299000   -1.158000
O      -0.080000    0.131000   -1.180000
O      -0.415000    1.053000    0.939000
O       2.637000   -0.001000   -0.942000
O       1.574000    2.523000   -0.808000
O       2.179000    1.287000    1.618000
Mo     -2.022000    0.123000   -0.018000
Mo      1.440000    0.991000   -0.106000
O      -0.758000   -2.024000    0.619000
O       1.251000   -1.206000    1.237000
C       0.483000   -1.980000    0.604000
C       1.204000   -2.940000   -0.359000
H       1.119000   -3.979000   -0.033000
H       0.776000   -2.841000   -1.356000
N       2.636000   -2.532000   -0.409000
H       3.211000   -3.138000   -0.993000
H       2.994000   -2.508000    0.548000
H       2.141000    0.467000    2.137000
H      -0.396000    1.021000    1.904000
H      -2.258000   -2.131000   -0.767000
H      -0.075000    0.242000   -2.139000
H       2.696000   -1.482000   -0.729000
24
1-PBE/COSMO
Mo      -2.011000000      0.123000000      0.003000000
O       -0.144000000      0.288000000     -1.189000000
Mo       1.409000000      1.066000000     -0.068000000
O       -2.783000000      1.501000000     -0.714000000
O        1.395000000      2.683000000     -0.686000000
O        2.585000000      0.195000000     -1.046000000
O       -0.774000000     -1.885000000      0.554000000
O        1.239000000     -1.006000000      1.100000000
C        0.492000000     -1.871000000      0.540000000
C        1.178000000     -2.947000000     -0.290000000
H        1.046000000     -3.943000000      0.150000000
H        0.754000000     -2.947000000     -1.302000000
N        2.636000000     -2.650000000     -0.405000000
H        3.093000000     -3.287000000     -1.070000000
H        3.105000000     -2.747000000      0.503000000
O        2.269000000      1.444000000      1.625000000
H        2.411000000      0.646000000      2.175000000
O       -0.509000000      1.153000000      1.040000000
H       -0.379000000      0.789000000      1.937000000
O       -2.573000000     -1.201000000     -1.302000000
H       -2.218000000     -2.084000000     -1.067000000
O       -2.904000000     -0.202000000      1.464000000
H        0.062000000     -0.291000000     -1.944000000
H        2.775000000     -1.663000000     -0.722000000
24
1-trans-EDF2
Mo      -1.305000000      1.908000000     -1.020000000
O       -1.557000000     -0.333000000     -1.470000000
O       -1.379000000      0.656000000      0.715000000
Mo      -1.010000000     -1.471000000      0.107000000
O       -0.979000000      3.371000000     -0.197000000
O       -0.833000000     -2.936000000     -0.738000000
O        0.144000000     -1.553000000      1.468000000
O       -0.752000000      2.080000000     -2.629000000
O        0.924000000      1.441000000     -0.489000000
O        0.970000000     -0.777000000     -0.898000000
C        1.412000000      0.303000000     -0.411000000
H       -0.906000000      0.995000000      1.483000000
H       -1.213000000     -0.606000000     -2.330000000
C        2.658000000      0.124000000      0.466000000
H        3.579000000      0.293000000     -0.095000000
H        2.622000000      0.813000000      1.309000000
N        2.599000000     -1.274000000      0.974000000
H        3.303000000     -1.472000000      1.683000000
H        2.701000000     -1.917000000      0.187000000
H        1.534000000     -1.461000000      1.336000000
O       -2.700000000     -1.759000000      0.895000000
H       -2.985000000     -0.950000000      1.351000000
O       -3.195000000      2.022000000     -1.205000000
H       -3.635000000      2.504000000     -0.492000000
43
6-EDF2
Mo       1.768000000      1.888000000     -0.123000000
Mo       2.442000000     -1.624000000      0.025000000
O        3.176000000      2.418000000      0.690000000
O        1.611000000      2.900000000     -1.492000000
O        0.475000000      2.586000000      1.174000000
O        1.744000000     -0.027000000      1.192000000
O        2.502000000      0.301000000     -1.176000000
O        1.777000000     -2.901000000      0.953000000
O        4.052000000     -1.482000000      0.575000000
H        0.931000000      3.012000000      1.911000000
O        2.659000000     -2.400000000     -1.717000000
H        3.448000000     -2.085000000     -2.179000000
H        2.359000000      0.122000000      1.922000000
H        2.186000000      0.261000000     -2.087000000
N       -2.231000000     -0.416000000      1.181000000
C       -2.000000000     -0.655000000     -0.312000000
C       -0.522000000     -0.342000000     -0.607000000
O       -0.235000000      0.878000000     -0.676000000
O        0.220000000     -1.339000000     -0.687000000
H       -3.184000000     -0.759000000      1.337000000
H       -2.138000000     -1.730000000     -0.428000000
C       -2.995000000      0.124000000     -1.164000000
C       -4.435000000     -0.051000000     -0.741000000
H       -2.854000000     -0.237000000     -2.189000000
H       -2.709000000      1.177000000     -1.175000000
C       -7.103000000     -0.359000000      0.073000000
C       -5.007000000     -1.324000000     -0.628000000
C       -5.227000000      1.062000000     -0.444000000
C       -6.550000000      0.912000000     -0.044000000
C       -6.329000000     -1.476000000     -0.222000000
H       -4.425000000     -2.205000000     -0.884000000
H       -4.804000000      2.058000000     -0.546000000
H       -7.149000000      1.790000000      0.174000000
H       -6.757000000     -2.470000000     -0.146000000
H       -8.135000000     -0.478000000      0.386000000
C       -1.288000000     -1.229000000      2.018000000
H       -0.295000000     -0.778000000      1.960000000
H       -1.239000000     -2.244000000      1.628000000
H       -1.657000000     -1.224000000      3.043000000
C       -2.209000000      1.019000000      1.614000000
H       -2.396000000      1.032000000      2.688000000
H       -3.008000000      1.550000000      1.103000000
H       -1.239000000      1.465000000      1.382000000
43
6-PBE/COSMO
Mo      -3.664000000      1.963000000     -1.440000000
O       -3.606000000     -0.235000000     -2.129000000
O       -3.622000000      0.858000000      0.328000000
Mo      -3.649000000     -1.343000000     -0.379000000
O       -5.404000000      1.944000000     -1.472000000
O       -3.241000000      3.543000000     -0.845000000
O       -5.388000000     -1.282000000     -0.308000000
O       -3.240000000     -2.906000000     -1.026000000
O       -3.151000000     -1.637000000      1.487000000
H       -3.298000000     -0.849000000      2.046000000
O       -3.161000000      2.200000000     -3.308000000
H       -3.474000000      1.478000000     -3.889000000
H       -4.488000000      0.984000000      0.765000000
H       -2.759000000     -0.387000000     -2.591000000
N        0.674000000      0.363000000      1.229000000
C        0.561000000      0.466000000     -0.292000000
C       -0.916000000      0.373000000     -0.697000000
O       -1.448000000      1.427000000     -1.151000000
H        1.671000000      0.546000000      1.420000000
O       -1.460000000     -0.762000000     -0.524000000
H        0.922000000      1.476000000     -0.518000000
C        1.427000000     -0.586000000     -0.988000000
C        2.845000000     -0.623000000     -0.463000000
H        1.420000000     -0.323000000     -2.058000000
H        0.954000000     -1.572000000     -0.894000000
C        5.472000000     -0.710000000      0.554000000
C        3.644000000      0.535000000     -0.450000000
C        3.376000000     -1.821000000      0.043000000
C        4.682000000     -1.868000000      0.545000000
C        4.949000000      0.492000000      0.056000000
H        3.247000000      1.473000000     -0.845000000
H        2.759000000     -2.724000000      0.036000000
H        5.082000000     -2.808000000      0.930000000
H        5.560000000      1.397000000      0.057000000
H        6.490000000     -0.743000000      0.946000000
C       -0.121000000      1.440000000      1.907000000
H       -1.187000000      1.228000000      1.761000000
H        0.148000000      2.403000000      1.461000000
H        0.133000000      1.420000000      2.973000000
C        0.363000000     -0.981000000      1.823000000
H        0.618000000     -0.918000000      2.886000000
H        0.980000000     -1.737000000      1.331000000
H       -0.701000000     -1.194000000      1.681000000
43
6-trans-EDF2
Mo       2.304000000     -1.618000000     -0.093000000
O        2.558000000      0.217000000     -1.108000000
O        1.543000000      0.081000000      1.146000000
Mo       1.687000000      1.938000000     -0.054000000
O        1.530000000     -2.719000000      0.991000000
O        1.699000000      2.797000000     -1.539000000
O        0.755000000      2.870000000      1.046000000
O        2.551000000     -2.489000000     -1.546000000
H        2.094000000      0.215000000      1.928000000
H        2.571000000      0.208000000     -2.072000000
O        3.423000000      2.176000000      0.702000000
H        4.092000000      1.726000000      0.163000000
O        4.039000000     -1.497000000      0.700000000
H        4.113000000     -1.888000000      1.579000000
N       -2.219000000     -0.921000000      0.922000000
C       -2.027000000     -0.511000000     -0.538000000
C       -0.526000000     -0.236000000     -0.726000000
O        0.177000000     -1.266000000     -0.806000000
O       -0.195000000      0.971000000     -0.700000000
H       -3.234000000     -0.846000000      1.064000000
H       -2.297000000     -1.399000000     -1.113000000
C       -2.943000000      0.659000000     -0.890000000
C       -4.387000000      0.391000000     -0.550000000
H       -2.821000000      0.827000000     -1.965000000
H       -2.577000000      1.568000000     -0.408000000
C       -7.055000000     -0.157000000      0.127000000
C       -5.144000000     -0.519000000     -1.298000000
C       -4.992000000      1.018000000      0.544000000
C       -6.317000000      0.748000000      0.880000000
C       -6.465000000     -0.790000000     -0.965000000
H       -4.697000000     -1.006000000     -2.161000000
H       -4.430000000      1.750000000      1.119000000
H       -6.772000000      1.255000000      1.724000000
H       -7.039000000     -1.489000000     -1.563000000
H       -8.088000000     -0.365000000      0.383000000
C       -1.560000000      0.010000000      1.898000000
H       -1.830000000      1.036000000      1.662000000
H       -0.473000000     -0.102000000      1.823000000
H       -1.913000000     -0.255000000      2.895000000
C       -1.816000000     -2.337000000      1.189000000
H       -2.359000000     -2.988000000      0.505000000
H       -2.082000000     -2.574000000      2.220000000
H       -0.741000000     -2.441000000      1.037000000
83
6T-EDF2
Mo      -1.198000000      3.396000000     -1.343000000
O       -1.364000000      3.727000000      0.946000000
O       -0.220000000      1.819000000     -0.361000000
Mo      -0.603000000      2.147000000      1.986000000
O        0.255000000      4.288000000     -1.454000000
O       -1.436000000      2.737000000     -2.901000000
O        1.034000000      2.645000000      2.011000000
O       -1.223000000      2.568000000      3.519000000
O       -2.552000000      4.760000000     -1.276000000
H       -2.290000000      5.503000000     -0.715000000
H        0.731000000      1.991000000     -0.413000000
H       -2.267000000      3.914000000      1.231000000
N       -4.389000000     -0.312000000     -1.361000000
C       -4.339000000      0.242000000      0.056000000
C       -3.218000000      1.285000000      0.222000000
O       -2.908000000      1.929000000     -0.811000000
H       -5.010000000     -1.125000000     -1.261000000
O       -2.753000000      1.397000000      1.373000000
H       -5.295000000      0.765000000      0.173000000
C       -4.247000000     -0.900000000      1.075000000
C       -5.188000000     -2.040000000      0.775000000
H       -4.458000000     -0.450000000      2.048000000
H       -3.221000000     -1.267000000      1.140000000
C       -6.903000000     -4.169000000      0.145000000
C       -6.578000000     -1.868000000      0.785000000
C       -4.673000000     -3.300000000      0.447000000
C       -5.525000000     -4.355000000      0.136000000
C       -7.429000000     -2.923000000      0.473000000
H       -6.999000000     -0.904000000      1.060000000
H       -3.597000000     -3.448000000      0.462000000
H       -5.108000000     -5.326000000     -0.109000000
H       -8.503000000     -2.773000000      0.494000000
H       -7.567000000     -4.993000000     -0.097000000
C       -5.013000000      0.614000000     -2.350000000
H       -4.365000000      1.481000000     -2.456000000
H       -5.996000000      0.909000000     -1.986000000
H       -5.110000000      0.084000000     -3.297000000
C       -3.082000000     -0.844000000     -1.866000000
H       -2.606000000     -1.439000000     -1.091000000
H       -3.283000000     -1.462000000     -2.740000000
H       -2.447000000     -0.003000000     -2.130000000
Mo       0.092000000     -1.498000000      1.595000000
O       -0.317000000     -0.777000000     -0.483000000
O        1.030000000     -2.774000000      0.240000000
Mo       0.587000000     -1.890000000     -1.896000000
O       -1.360000000     -2.423000000      1.657000000
O        1.009000000     -2.036000000      2.949000000
O       -0.629000000     -3.089000000     -2.098000000
O        0.373000000     -0.798000000     -3.193000000
O        2.135000000     -2.963000000     -2.399000000
H        1.862000000     -3.856000000     -2.642000000
H        0.612000000     -3.644000000      0.286000000
H       -0.299000000      0.217000000     -0.571000000
N        4.731000000     -1.477000000      0.931000000
C        4.234000000     -0.197000000      0.258000000
C        2.735000000     -0.404000000     -0.008000000
O        2.031000000     -0.369000000      1.026000000
H        5.752000000     -1.429000000      0.830000000
O        2.403000000     -0.649000000     -1.187000000
H        4.349000000      0.583000000      1.013000000
C        5.072000000      0.115000000     -0.978000000
C        6.547000000      0.168000000     -0.674000000
H        4.716000000      1.080000000     -1.350000000
H        4.846000000     -0.605000000     -1.767000000
C        9.279000000      0.223000000     -0.034000000
C        7.093000000      1.240000000      0.043000000
C        7.395000000     -0.876000000     -1.059000000
C        8.752000000     -0.849000000     -0.743000000
C        8.445000000      1.269000000      0.358000000
H        6.452000000      2.064000000      0.343000000
H        6.992000000     -1.703000000     -1.639000000
H        9.395000000     -1.662000000     -1.062000000
H        8.852000000      2.112000000      0.905000000
H       10.335000000      0.250000000      0.209000000
C        4.418000000     -1.534000000      2.393000000
H        3.336000000     -1.559000000      2.527000000
H        4.837000000     -0.650000000      2.872000000
H        4.877000000     -2.435000000      2.801000000
C        4.268000000     -2.724000000      0.237000000
H        4.845000000     -3.558000000      0.635000000
H        4.414000000     -2.626000000     -0.836000000
H        3.199000000     -2.861000000      0.426000000
O       -0.446000000      0.241000000      2.093000000
83
6T-PBE/COSMO
Mo      -0.738000000      3.190000000     -1.448000000
O       -1.472000000      3.841000000      0.623000000
O        0.078000000      1.813000000     -0.083000000
Mo      -0.747000000      2.469000000      2.005000000
O        0.667000000      4.201000000     -1.279000000
O       -0.498000000      2.331000000     -2.939000000
O        0.787000000      3.279000000      2.171000000
O       -1.718000000      3.039000000      3.333000000
O       -2.147000000      4.412000000     -1.989000000
H       -2.291000000      5.152000000     -1.365000000
H        1.041000000      1.945000000      0.006000000
H       -2.448000000      3.856000000      0.652000000
N       -4.422000000     -0.182000000     -1.576000000
C       -4.025000000      0.147000000     -0.148000000
C       -2.882000000      1.161000000     -0.026000000
O       -2.421000000      1.706000000     -1.071000000
H       -5.136000000     -0.920000000     -1.464000000
O       -2.525000000      1.377000000      1.171000000
H       -4.915000000      0.624000000      0.286000000
C       -3.715000000     -1.142000000      0.629000000
C       -4.820000000     -2.168000000      0.532000000
H       -3.561000000     -0.837000000      1.672000000
H       -2.761000000     -1.566000000      0.294000000
C       -6.860000000     -4.107000000      0.370000000
C       -6.146000000     -1.843000000      0.876000000
C       -4.532000000     -3.472000000      0.097000000
C       -5.544000000     -4.439000000      0.022000000
C       -7.160000000     -2.805000000      0.793000000
H       -6.388000000     -0.832000000      1.216000000
H       -3.505000000     -3.725000000     -0.177000000
H       -5.301000000     -5.453000000     -0.303000000
H       -8.183000000     -2.538000000      1.069000000
H       -7.648000000     -4.861000000      0.318000000
C       -5.103000000      0.956000000     -2.277000000
H       -4.376000000      1.760000000     -2.418000000
H       -5.939000000      1.287000000     -1.650000000
H       -5.469000000      0.580000000     -3.238000000
C       -3.332000000     -0.789000000     -2.415000000
H       -2.908000000     -1.644000000     -1.879000000
H       -3.796000000     -1.119000000     -3.351000000
H       -2.568000000     -0.030000000     -2.597000000
Mo       0.120000000     -1.151000000      2.186000000
O       -0.516000000     -0.682000000      0.094000000
O        0.870000000     -2.685000000      0.963000000
Mo       0.158000000     -2.138000000     -1.147000000
O       -1.360000000     -1.997000000      2.533000000
O        1.141000000     -1.539000000      3.549000000
O       -1.274000000     -3.118000000     -0.956000000
O       -0.024000000     -1.285000000     -2.651000000
O        1.442000000     -3.521000000     -1.672000000
H        1.519000000     -4.242000000     -1.017000000
H        0.469000000     -3.533000000      1.233000000
H       -0.230000000      0.260000000     -0.127000000
N        4.756000000     -1.786000000      0.491000000
C        4.161000000     -0.390000000      0.315000000
C        2.633000000     -0.522000000      0.221000000
O        2.005000000     -0.197000000      1.275000000
H        5.770000000     -1.627000000      0.602000000
O        2.149000000     -0.964000000     -0.863000000
H        4.394000000      0.119000000      1.259000000
C        4.840000000      0.359000000     -0.837000000
C        6.322000000      0.477000000     -0.562000000
H        4.375000000      1.356000000     -0.873000000
H        4.636000000     -0.136000000     -1.796000000
C        9.050000000      0.546000000      0.165000000
C        6.792000000      1.421000000      0.369000000
C        7.239000000     -0.424000000     -1.132000000
C        8.594000000     -0.393000000     -0.769000000
C        8.145000000      1.459000000      0.726000000
H        6.087000000      2.126000000      0.817000000
H        6.897000000     -1.152000000     -1.871000000
H        9.290000000     -1.107000000     -1.215000000
H        8.492000000      2.198000000      1.452000000
H       10.102000000      0.566000000      0.456000000
C        4.264000000     -2.441000000      1.750000000
H        3.195000000     -2.656000000      1.634000000
H        4.433000000     -1.751000000      2.584000000
H        4.834000000     -3.367000000      1.887000000
C        4.591000000     -2.708000000     -0.682000000
H        5.159000000     -3.616000000     -0.454000000
H        4.997000000     -2.229000000     -1.576000000
H        3.527000000     -2.923000000     -0.820000000
O       -0.309000000      0.686000000      2.567000000
123
6H-EDF2
Mo      -3.877000000      4.396000000      2.204000000
O       -5.184000000      4.486000000      0.276000000
O       -3.847000000      2.512000000      1.280000000
Mo      -4.993000000      2.801000000     -0.840000000
O       -5.226000000      3.991000000      3.171000000
O       -2.532000000      4.283000000      3.253000000
O       -6.208000000      1.882000000     -0.063000000
O       -5.719000000      3.371000000     -2.275000000
O       -4.084000000      6.303000000      2.001000000
H       -5.015000000      6.562000000      1.972000000
H       -4.503000000      1.951000000      1.721000000
H       -5.025000000      5.281000000     -0.250000000
N        0.295000000      4.693000000     -0.441000000
C       -0.910000000      5.011000000     -1.313000000
C       -2.206000000      4.510000000     -0.646000000
O       -2.263000000      4.670000000      0.600000000
H        1.084000000      4.793000000     -1.094000000
O       -3.071000000      4.023000000     -1.399000000
H       -0.954000000      6.105000000     -1.323000000
C       -0.707000000      4.492000000     -2.743000000
C        0.693000000      4.718000000     -3.257000000
H       -1.445000000      5.007000000     -3.361000000
H       -0.958000000      3.431000000     -2.776000000
C        3.341000000      5.123000000     -4.090000000
C        1.121000000      5.980000000     -3.687000000
C        1.615000000      3.663000000     -3.255000000
C        2.931000000      3.864000000     -3.665000000
C        2.432000000      6.179000000     -4.105000000
H        0.416000000      6.806000000     -3.712000000
H        1.297000000      2.670000000     -2.952000000
H        3.618000000      3.025000000     -3.642000000
H        2.745000000      7.160000000     -4.447000000
H        4.364000000      5.282000000     -4.414000000
C        0.497000000      5.660000000      0.675000000
H       -0.348000000      5.572000000      1.354000000
H        0.555000000      6.668000000      0.263000000
H        1.430000000      5.409000000      1.179000000
C        0.349000000      3.278000000      0.054000000
H        0.138000000      2.595000000     -0.766000000
H        1.344000000      3.095000000      0.451000000
H       -0.400000000      3.155000000      0.830000000
Mo      -2.275000000      0.354000000     -1.645000000
O       -1.909000000      0.963000000      0.509000000
O       -0.926000000     -0.925000000     -0.769000000
Mo      -0.637000000     -0.254000000      1.414000000
O       -1.060000000      1.431000000     -2.222000000
O       -2.636000000     -0.634000000     -3.003000000
O        0.802000000      0.672000000      1.091000000
O       -1.013000000      0.089000000      3.039000000
O        0.282000000     -1.979000000      1.452000000
H       -0.052000000     -0.992000000     -1.201000000
H       -2.604000000      1.521000000      0.965000000
N       -3.491000000     -4.005000000     -0.770000000
C       -3.911000000     -3.288000000      0.510000000
C       -3.245000000     -1.897000000      0.511000000
O       -3.577000000     -1.164000000     -0.447000000
H       -3.779000000     -4.977000000     -0.608000000
O       -2.428000000     -1.679000000      1.431000000
H       -4.992000000     -3.157000000      0.414000000
C       -3.572000000     -4.136000000      1.733000000
C       -4.063000000     -5.559000000      1.631000000
H       -4.026000000     -3.627000000      2.588000000
H       -2.497000000     -4.095000000      1.912000000
C       -4.968000000     -8.204000000      1.386000000
C       -5.431000000     -5.856000000      1.680000000
C       -3.160000000     -6.612000000      1.456000000
C       -3.608000000     -7.925000000      1.335000000
C       -5.879000000     -7.166000000      1.561000000
H       -6.148000000     -5.055000000      1.835000000
H       -2.093000000     -6.405000000      1.443000000
H       -2.889000000     -8.728000000      1.210000000
H       -6.942000000     -7.378000000      1.612000000
H       -5.319000000     -9.227000000      1.296000000
C       -4.194000000     -3.530000000     -2.003000000
H       -3.842000000     -2.530000000     -2.255000000
H       -5.266000000     -3.513000000     -1.810000000
H       -3.967000000     -4.233000000     -2.804000000
C       -2.005000000     -4.018000000     -0.974000000
H       -1.789000000     -4.598000000     -1.869000000
H       -1.523000000     -4.475000000     -0.115000000
H       -1.645000000     -2.996000000     -1.088000000
O       -3.808000000      1.434000000     -1.469000000
Mo       1.665000000     -2.918000000      0.585000000
O        1.797000000     -1.000000000     -0.736000000
O        3.467000000     -2.902000000     -0.464000000
Mo       3.579000000     -0.867000000     -1.693000000
O        0.858000000     -3.786000000     -0.658000000
O        2.087000000     -4.126000000      1.736000000
O        3.295000000     -1.820000000     -3.085000000
O        3.421000000      0.761000000     -2.208000000
H        3.420000000     -3.580000000     -1.151000000
H        1.608000000     -0.206000000     -0.179000000
N        5.742000000     -2.108000000      2.648000000
C        5.167000000     -0.704000000      2.478000000
C        4.003000000     -0.796000000      1.471000000
O        3.065000000     -1.546000000      1.822000000
H        6.644000000     -1.941000000      3.110000000
O        4.150000000     -0.164000000      0.405000000
H        4.768000000     -0.445000000      3.462000000
C        6.268000000      0.269000000      2.055000000
C        7.522000000      0.161000000      2.886000000
H        5.832000000      1.269000000      2.133000000
H        6.477000000      0.127000000      0.993000000
C        9.852000000     -0.101000000      4.427000000
C        7.552000000      0.595000000      4.217000000
C        8.680000000     -0.408000000      2.345000000
C        9.837000000     -0.537000000      3.108000000
C        8.707000000      0.466000000      4.980000000
H        6.668000000      1.054000000      4.652000000
H        8.678000000     -0.728000000      1.307000000
H       10.728000000     -0.971000000      2.666000000
H        8.716000000      0.817000000      6.007000000
H       10.754000000     -0.196000000      5.023000000
C        4.930000000     -2.994000000      3.539000000
H        3.975000000     -3.205000000      3.057000000
H        4.767000000     -2.479000000      4.485000000
H        5.496000000     -3.911000000      3.703000000
C        6.041000000     -2.787000000      1.345000000
H        6.585000000     -2.107000000      0.693000000
H        6.636000000     -3.674000000      1.561000000
H        5.103000000     -3.053000000      0.851000000
O        5.511000000     -1.149000000     -1.573000000
H        5.808000000     -1.692000000     -2.315000000
123
6H-PBE/COSMO
Mo      -3.457000000      3.086000000      2.711000000
O       -4.851000000      3.794000000      1.035000000
O       -3.296000000      1.671000000      1.158000000
Mo      -4.627000000      2.504000000     -0.586000000
O       -4.743000000      2.149000000      3.414000000
O       -2.051000000      2.683000000      3.650000000
O       -5.782000000      1.343000000      0.011000000
O       -5.511000000      3.498000000     -1.708000000
O       -3.778000000      4.894000000      3.340000000
H       -4.668000000      5.238000000      3.128000000
H       -3.759000000      0.851000000      1.420000000
H       -4.642000000      4.707000000      0.763000000
N        0.548000000      4.756000000      0.128000000
C       -0.748000000      4.889000000     -0.654000000
C       -1.937000000      4.176000000      0.010000000
O       -1.944000000      4.035000000      1.268000000
H        1.262000000      5.109000000     -0.531000000
O       -2.836000000      3.811000000     -0.804000000
H       -0.973000000      5.965000000     -0.650000000
C       -0.542000000      4.403000000     -2.100000000
C        0.736000000      4.904000000     -2.729000000
H       -1.413000000      4.763000000     -2.665000000
H       -0.579000000      3.307000000     -2.133000000
C        3.129000000      5.813000000     -3.902000000
C        0.922000000      6.271000000     -2.999000000
C        1.765000000      4.000000000     -3.044000000
C        2.956000000      4.451000000     -3.629000000
C        2.111000000      6.724000000     -3.584000000
H        0.125000000      6.981000000     -2.760000000
H        1.620000000      2.935000000     -2.842000000
H        3.744000000      3.737000000     -3.879000000
H        2.242000000      7.787000000     -3.798000000
H        4.054000000      6.166000000     -4.362000000
C        0.624000000      5.629000000      1.344000000
H       -0.091000000      5.255000000      2.080000000
H        0.378000000      6.654000000      1.045000000
H        1.651000000      5.573000000      1.721000000
C        0.928000000      3.336000000      0.430000000
H        0.800000000      2.734000000     -0.472000000
H        1.976000000      3.338000000      0.747000000
H        0.277000000      2.968000000      1.227000000
Mo      -2.063000000      0.274000000     -2.143000000
O       -1.232000000      0.983000000     -0.168000000
O       -0.635000000     -1.077000000     -1.515000000
Mo       0.075000000     -0.387000000      0.528000000
O       -0.944000000      1.290000000     -3.008000000
O       -2.740000000     -0.741000000     -3.393000000
O        1.520000000      0.406000000     -0.099000000
O        0.004000000      0.078000000      2.201000000
O        0.806000000     -2.180000000      0.566000000
H        0.147000000     -1.204000000     -2.097000000
H       -1.980000000      1.250000000      0.462000000
N       -3.461000000     -3.970000000     -0.743000000
C       -3.610000000     -3.092000000      0.499000000
C       -2.806000000     -1.801000000      0.263000000
O       -3.235000000     -1.049000000     -0.663000000
H       -3.816000000     -4.895000000     -0.448000000
O       -1.788000000     -1.614000000      0.989000000
H       -4.677000000     -2.840000000      0.547000000
C       -3.186000000     -3.877000000      1.747000000
C       -3.852000000     -5.231000000      1.813000000
H       -3.466000000     -3.256000000      2.611000000
H       -2.092000000     -3.980000000      1.767000000
C       -5.107000000     -7.754000000      1.780000000
C       -5.224000000     -5.349000000      2.095000000
C       -3.117000000     -6.392000000      1.512000000
C       -3.740000000     -7.647000000      1.497000000
C       -5.848000000     -6.601000000      2.083000000
H       -5.805000000     -4.452000000      2.326000000
H       -2.048000000     -6.310000000      1.297000000
H       -3.155000000     -8.540000000      1.268000000
H       -6.913000000     -6.680000000      2.310000000
H       -5.593000000     -8.731000000      1.770000000
C       -4.302000000     -3.536000000     -1.906000000
H       -3.907000000     -2.592000000     -2.292000000
H       -5.333000000     -3.416000000     -1.556000000
H       -4.241000000     -4.328000000     -2.661000000
C       -2.029000000     -4.166000000     -1.151000000
H       -2.011000000     -4.929000000     -1.936000000
H       -1.452000000     -4.497000000     -0.284000000
H       -1.636000000     -3.213000000     -1.522000000
O       -3.549000000      1.438000000     -1.765000000
Mo       1.962000000     -3.291000000     -0.501000000
O        2.154000000     -1.408000000     -1.847000000
O        3.695000000     -3.536000000     -1.631000000
Mo       3.881000000     -1.614000000     -2.900000000
O        0.918000000     -3.936000000     -1.737000000
O        2.212000000     -4.631000000      0.586000000
O        3.140000000     -2.487000000     -4.217000000
O        4.060000000      0.022000000     -3.470000000
H        3.539000000     -4.241000000     -2.290000000
H        2.127000000     -0.594000000     -1.270000000
N        4.532000000     -0.800000000      2.833000000
C        5.130000000     -0.577000000      1.451000000
C        4.348000000     -1.248000000      0.317000000
O        3.488000000     -2.124000000      0.632000000
H        5.130000000     -0.229000000      3.450000000
O        4.673000000     -0.869000000     -0.843000000
H        5.063000000      0.508000000      1.301000000
C        6.609000000     -1.007000000      1.414000000
C        7.414000000     -0.476000000      2.580000000
H        7.004000000     -0.628000000      0.460000000
H        6.678000000     -2.104000000      1.377000000
C        8.867000000      0.472000000      4.801000000
C        7.409000000      0.893000000      2.904000000
C        8.156000000     -1.360000000      3.380000000
C        8.881000000     -0.892000000      4.483000000
C        8.128000000      1.363000000      4.010000000
H        6.840000000      1.597000000      2.290000000
H        8.159000000     -2.426000000      3.136000000
H        9.456000000     -1.593000000      5.093000000
H        8.116000000      2.427000000      4.252000000
H        9.429000000      0.841000000      5.662000000
C        3.139000000     -0.254000000      2.953000000
H        2.470000000     -0.893000000      2.375000000
H        3.134000000      0.770000000      2.562000000
H        2.870000000     -0.262000000      4.015000000
C        4.619000000     -2.203000000      3.365000000
H        5.664000000     -2.524000000      3.342000000
H        4.261000000     -2.171000000      4.400000000
H        3.990000000     -2.847000000      2.747000000
O        5.730000000     -2.230000000     -3.003000000
H        5.898000000     -2.996000000     -2.421000000
163
6O-PBE/COSMO
Mo      -2.314000000      2.434000000      0.624000000
O       -3.466000000      2.611000000     -1.330000000
O       -2.073000000      0.605000000     -0.430000000
Mo      -3.109000000      0.962000000     -2.518000000
O       -3.772000000      1.850000000      1.373000000
O       -1.079000000      2.154000000      1.820000000
O       -4.366000000     -0.030000000     -1.826000000
O       -3.820000000      1.665000000     -3.943000000
O       -2.529000000      4.333000000      0.674000000
H       -2.670000000     -0.057000000     -0.028000000
H       -3.328000000      3.461000000     -1.789000000
N        2.000000000      3.266000000     -1.880000000
C        0.737000000      3.473000000     -2.701000000
C       -0.480000000      2.792000000     -2.050000000
O       -0.624000000      2.927000000     -0.797000000
H        2.758000000      3.547000000     -2.525000000
O       -1.243000000      2.171000000     -2.841000000
H        0.557000000      4.557000000     -2.679000000
C        0.965000000      3.005000000     -4.151000000
C        2.321000000      3.391000000     -4.691000000
H        0.161000000      3.460000000     -4.747000000
H        0.835000000      1.917000000     -4.204000000
C        4.889000000      4.085000000     -5.616000000
C        2.634000000      4.731000000     -4.986000000
C        3.311000000      2.406000000     -4.861000000
C        4.588000000      2.749000000     -5.321000000
C        3.909000000      5.074000000     -5.447000000
H        1.870000000      5.504000000     -4.862000000
H        3.071000000      1.364000000     -4.636000000
H        5.345000000      1.970000000     -5.446000000
H        4.139000000      6.116000000     -5.682000000
H        5.884000000      4.358000000     -5.975000000
C        2.113000000      4.152000000     -0.676000000
H        1.359000000      3.840000000      0.052000000
H        1.946000000      5.187000000     -0.992000000
H        3.125000000      4.028000000     -0.276000000
C        2.250000000      1.827000000     -1.535000000
H        2.100000000      1.213000000     -2.428000000
H        3.279000000      1.748000000     -1.172000000
H        1.541000000      1.530000000     -0.759000000
Mo      -0.310000000     -1.385000000     -3.310000000
O        0.054000000     -0.616000000     -1.227000000
O        1.087000000     -2.582000000     -2.404000000
Mo       1.351000000     -1.839000000     -0.289000000
O        0.868000000     -0.283000000     -3.974000000
O       -0.656000000     -2.463000000     -4.640000000
O        2.783000000     -0.867000000     -0.625000000
O        0.902000000     -1.421000000      1.337000000
O        2.320000000     -3.528000000     -0.143000000
H        1.996000000     -2.580000000     -2.803000000
H       -0.729000000     -0.181000000     -0.763000000
N       -1.647000000     -5.740000000     -2.070000000
C       -2.111000000     -4.818000000     -0.941000000
C       -1.307000000     -3.510000000     -1.051000000
O       -1.609000000     -2.782000000     -2.044000000
H       -2.019000000     -6.671000000     -1.818000000
O       -0.406000000     -3.308000000     -0.186000000
H       -3.165000000     -4.604000000     -1.158000000
C       -1.980000000     -5.532000000      0.408000000
C       -2.705000000     -6.856000000      0.409000000
H       -2.405000000     -4.849000000      1.159000000
H       -0.918000000     -5.665000000      0.657000000
C       -4.067000000     -9.318000000      0.250000000
C       -4.103000000     -6.908000000      0.548000000
C       -1.999000000     -8.051000000      0.188000000
C       -2.676000000     -9.277000000      0.107000000
C       -4.780000000     -8.130000000      0.474000000
H       -4.661000000     -5.983000000      0.718000000
H       -0.910000000     -8.023000000      0.091000000
H       -2.112000000    -10.197000000     -0.063000000
H       -5.865000000     -8.159000000      0.593000000
H       -4.596000000    -10.271000000      0.188000000
C       -2.223000000     -5.396000000     -3.412000000
H       -1.807000000     -4.437000000     -3.737000000
H       -3.312000000     -5.336000000     -3.312000000
H       -1.940000000     -6.201000000     -4.100000000
C       -0.153000000     -5.866000000     -2.144000000
H        0.077000000     -6.673000000     -2.848000000
H        0.236000000     -6.103000000     -1.150000000
H        0.264000000     -4.915000000     -2.493000000
O       -1.936000000     -0.358000000     -3.253000000
Mo       3.667000000     -4.451000000     -1.154000000
O        3.747000000     -2.525000000     -2.422000000
O        5.460000000     -4.510000000     -2.264000000
Mo       5.475000000     -2.589000000     -3.524000000
O        2.778000000     -5.201000000     -2.448000000
O        4.065000000     -5.769000000     -0.082000000
O        4.709000000     -3.430000000     -4.843000000
O        5.547000000     -0.912000000     -3.982000000
H        5.393000000     -5.256000000     -2.892000000
H        3.666000000     -1.749000000     -1.804000000
N        7.971000000     -3.618000000      0.766000000
C        7.149000000     -2.325000000      0.765000000
C        6.072000000     -2.465000000     -0.322000000
O        5.055000000     -3.145000000      0.029000000
H        8.788000000     -3.400000000      1.361000000
O        6.310000000     -1.956000000     -1.453000000
H        6.662000000     -2.304000000      1.748000000
C        8.076000000     -1.117000000      0.609000000
C        9.178000000     -1.152000000      1.643000000
H        7.445000000     -0.225000000      0.738000000
H        8.486000000     -1.085000000     -0.410000000
C       11.187000000     -1.409000000      3.604000000
C        8.891000000     -0.899000000      2.997000000
C       10.483000000     -1.532000000      1.284000000
C       11.483000000     -1.662000000      2.259000000
C        9.888000000     -1.027000000      3.970000000
H        7.879000000     -0.607000000      3.287000000
H       10.719000000     -1.725000000      0.234000000
H       12.492000000     -1.957000000      1.964000000
H        9.651000000     -0.826000000      5.017000000
H       11.965000000     -1.506000000      4.365000000
C        7.261000000     -4.776000000      1.401000000
H        6.388000000     -5.032000000      0.793000000
H        6.956000000     -4.477000000      2.410000000
H        7.972000000     -5.609000000      1.442000000
C        8.505000000     -3.994000000     -0.586000000
H        8.976000000     -3.120000000     -1.045000000
H        9.237000000     -4.796000000     -0.437000000
H        7.665000000     -4.341000000     -1.198000000
O        7.346000000     -3.080000000     -3.776000000
H        7.529000000     -4.023000000     -3.603000000
Mo      -3.662000000      5.887000000      0.780000000
O       -5.043000000      4.693000000     -0.574000000
O       -5.530000000      6.823000000      0.869000000
Mo      -6.891000000      5.595000000     -0.520000000
O       -3.143000000      6.828000000     -0.590000000
O       -2.975000000      6.719000000      2.152000000
O       -6.499000000      6.686000000     -1.820000000
O       -7.823000000      4.302000000     -1.218000000
H       -5.446000000      7.714000000      0.475000000
H       -5.055000000      3.745000000     -0.336000000
N       -6.592000000      5.427000000      4.541000000
C       -6.510000000      4.087000000      3.805000000
C       -6.036000000      4.385000000      2.373000000
O       -4.792000000      4.620000000      2.262000000
H       -7.107000000      5.213000000      5.411000000
O       -6.917000000      4.434000000      1.469000000
H       -5.732000000      3.522000000      4.333000000
C       -7.855000000      3.356000000      3.888000000
C       -8.360000000      3.274000000      5.310000000
H       -7.683000000      2.352000000      3.473000000
H       -8.589000000      3.855000000      3.241000000
C       -9.213000000      3.244000000      7.999000000
C       -7.810000000      2.357000000      6.223000000
C       -9.341000000      4.175000000      5.762000000
C       -9.765000000      4.164000000      7.098000000
C       -8.236000000      2.340000000      7.556000000
H       -7.048000000      1.651000000      5.883000000
H       -9.780000000      4.887000000      5.058000000
H      -10.526000000      4.873000000      7.431000000
H       -7.808000000      1.616000000      8.254000000
H       -9.542000000      3.232000000      9.040000000
C       -5.253000000      5.970000000      4.948000000
H       -4.682000000      6.213000000      4.046000000
H       -4.740000000      5.204000000      5.538000000
H       -5.438000000      6.867000000      5.551000000
C       -7.389000000      6.466000000      3.807000000
H       -8.330000000      6.025000000      3.467000000
H       -7.575000000      7.291000000      4.503000000
H       -6.795000000      6.806000000      2.950000000
O       -8.302000000      6.576000000      0.400000000
H       -7.999000000      7.408000000      0.811000000

