18
1-wB97X
Mo       0.643000000      0.001000000      0.001000000
Cl       0.589000000     -2.244000000      0.634000000
Cl       0.398000000      0.601000000      2.191000000
Cl       0.193000000     -0.591000000     -2.163000000
Cl       0.669000000      2.259000000     -0.612000000
Cl       2.927000000     -0.064000000     -0.117000000
N       -1.573000000      0.066000000      0.047000000
C       -2.412000000     -1.153000000      0.036000000
C       -3.832000000     -0.643000000     -0.234000000
C       -3.768000000      0.837000000      0.167000000
C       -2.303000000      1.112000000      0.122000000
H       -2.303000000     -1.640000000      1.018000000
H       -2.036000000     -1.852000000     -0.724000000
H       -4.067000000     -0.732000000     -1.304000000
H       -4.588000000     -1.208000000      0.325000000
H       -4.115000000      1.024000000      1.199000000
H       -4.332000000      1.518000000     -0.486000000
H       -1.852000000      2.109000000      0.171000000
48
Mo2Cl8(NHCy)2-triplet-wB97X
Mo       1.854000000      0.790000000      0.377000000
Cl      -0.757000000      1.456000000      0.362000000
Cl       0.757000000     -1.455000000      0.365000000
Mo      -1.854000000     -0.789000000      0.379000000
Cl       1.770000000      0.591000000     -1.931000000
Cl       1.760000000      0.584000000      2.691000000
Cl      -1.760000000     -0.579000000      2.692000000
Cl      -1.770000000     -0.595000000     -1.930000000
Cl      -2.193000000     -3.039000000      0.386000000
Cl       2.194000000      3.040000000      0.380000000
N       -3.593000000     -0.155000000      0.444000000
N        3.593000000      0.156000000      0.444000000
C        4.636000000     -0.085000000     -0.552000000
C        7.091000000      0.163000000     -1.035000000
C        5.836000000     -1.861000000     -1.868000000
C        7.177000000     -1.326000000     -1.367000000
C        4.710000000     -1.583000000     -0.872000000
C        5.974000000      0.449000000     -0.031000000
H        6.903000000      0.736000000     -1.960000000
H        5.590000000     -1.384000000     -2.834000000
H        7.476000000     -1.884000000     -0.461000000
H        4.889000000     -2.140000000      0.065000000
H        6.206000000     -0.044000000      0.931000000
H        4.358000000      0.459000000     -1.466000000
H        8.048000000      0.528000000     -0.630000000
H        5.897000000     -2.943000000     -2.059000000
H        7.962000000     -1.503000000     -2.119000000
H        3.739000000     -1.918000000     -1.271000000
H        5.888000000      1.529000000      0.167000000
C       -4.636000000      0.084000000     -0.552000000
C       -7.090000000     -0.167000000     -1.036000000
C       -5.836000000      1.858000000     -1.870000000
C       -7.178000000      1.323000000     -1.369000000
C       -4.711000000      1.582000000     -0.873000000
C       -5.973000000     -0.451000000     -0.032000000
H       -6.901000000     -0.739000000     -1.962000000
H       -5.589000000      1.382000000     -2.835000000
H       -7.478000000      1.881000000     -0.464000000
H       -4.891000000      2.140000000      0.064000000
H       -6.207000000      0.042000000      0.929000000
H       -4.357000000     -0.460000000     -1.466000000
H       -8.048000000     -0.532000000     -0.632000000
H       -5.899000000      2.941000000     -2.061000000
H       -7.962000000      1.499000000     -2.122000000
H       -3.740000000      1.918000000     -1.271000000
H       -5.887000000     -1.531000000      0.167000000
H        3.905000000     -0.127000000      1.383000000
H       -3.905000000      0.129000000      1.383000000
46
Mo2Cl8(NCy)2-wB97X
Mo       1.802000000     -0.966000000      0.168000000
Cl      -1.038000000     -1.308000000      0.025000000
Cl       1.022000000      1.362000000      0.133000000
Mo      -1.820000000      1.021000000     -0.006000000
Cl       1.361000000     -0.924000000      2.446000000
Cl       1.589000000     -0.914000000     -2.144000000
Cl      -1.382000000      0.977000000     -2.285000000
Cl      -1.603000000      0.966000000      2.304000000
Cl      -1.913000000      3.323000000     -0.006000000
Cl       1.887000000     -3.270000000      0.167000000
N       -3.423000000      0.652000000     -0.083000000
N        3.407000000     -0.603000000      0.239000000
C        4.784000000     -0.217000000      0.252000000
C        6.833000000      0.087000000     -1.163000000
C        6.370000000      1.660000000      0.756000000
C        6.977000000      1.515000000     -0.640000000
C        4.907000000      1.218000000      0.783000000
C        5.375000000     -0.373000000     -1.156000000
H        7.433000000     -0.597000000     -0.536000000
H        6.947000000      1.050000000      1.473000000
H        6.470000000      2.210000000     -1.332000000
H        4.297000000      1.878000000      0.143000000
H        4.778000000      0.241000000     -1.853000000
H        5.278000000     -0.919000000      0.949000000
H        7.232000000      0.004000000     -2.186000000
H        6.438000000      2.702000000      1.104000000
H        8.039000000      1.807000000     -0.623000000
H        4.493000000      1.272000000      1.802000000
H        5.285000000     -1.421000000     -1.481000000
C       -4.794000000      0.251000000     -0.142000000
C       -6.507000000     -0.990000000     -1.486000000
C       -6.599000000     -1.029000000      1.038000000
C       -6.879000000     -1.807000000     -0.248000000
C       -5.144000000     -0.564000000      1.110000000
C       -5.051000000     -0.526000000     -1.439000000
H       -7.167000000     -0.108000000     -1.558000000
H       -7.265000000     -0.149000000      1.089000000
H       -6.295000000     -2.745000000     -0.241000000
H       -4.468000000     -1.435000000      1.156000000
H       -4.372000000     -1.397000000     -1.462000000
H       -5.370000000      1.196000000     -0.149000000
H       -6.668000000     -1.578000000     -2.402000000
H       -6.825000000     -1.644000000      1.922000000
H       -7.941000000     -2.097000000     -0.291000000
H       -4.962000000      0.042000000      2.011000000
H       -4.804000000      0.106000000     -2.306000000
3A-triplet-EDF2
Mo      -1.949000000     -0.309000000      0.250000000
Cl      -0.447000000      1.114000000     -1.210000000
Cl       0.443000000     -1.093000000      1.158000000
Mo       1.952000000      0.337000000     -0.298000000
Cl      -1.805000000      1.410000000      1.819000000
Cl      -1.678000000     -1.968000000     -1.371000000
Cl       1.757000000     -1.384000000     -1.845000000
Cl       1.608000000      1.981000000      1.324000000
Cl       2.977000000      1.763000000     -1.793000000
Cl      -2.878000000     -1.765000000      1.776000000
N       -3.525000000      0.390000000     -0.601000000
N        3.543000000     -0.301000000      0.567000000
C        4.515000000      0.651000000      1.117000000
H        4.351000000      1.617000000      0.642000000
H        4.239000000      0.776000000      2.176000000
C        5.982000000      0.265000000      0.985000000
H        6.273000000      0.169000000     -0.063000000
H        6.229000000     -0.660000000      1.508000000
H        6.580000000      1.064000000      1.428000000
C        3.748000000     -1.710000000      0.932000000
H        2.768000000     -2.176000000      1.028000000
H        4.221000000     -1.729000000      1.920000000
C        4.581000000     -2.493000000     -0.082000000
H        4.128000000     -2.440000000     -1.072000000
H        4.600000000     -3.541000000      0.226000000
H        5.608000000     -2.136000000     -0.144000000
C       -4.596000000     -0.437000000     -1.168000000
H       -5.053000000      0.124000000     -1.990000000
H       -4.123000000     -1.327000000     -1.593000000
C       -5.666000000     -0.855000000     -0.160000000
H       -6.190000000      0.006000000      0.255000000
H       -5.235000000     -1.427000000      0.661000000
H       -6.395000000     -1.487000000     -0.674000000
C       -3.659000000      1.826000000     -0.881000000
H       -3.704000000      1.931000000     -1.973000000
H       -2.760000000      2.334000000     -0.542000000
C       -4.883000000      2.459000000     -0.228000000
H       -4.869000000      3.532000000     -0.435000000
H       -4.857000000      2.321000000      0.854000000
H       -5.821000000      2.058000000     -0.616000000
40
3A-singlet-EDF2
Mo      -1.970000000     -0.361000000      0.211000000
Cl      -0.448000000      1.096000000     -1.137000000
Cl       0.448000000     -1.071000000      1.075000000
Mo       1.970000000      0.380000000     -0.273000000
Cl      -1.822000000      1.273000000      1.880000000
Cl      -1.711000000     -1.925000000     -1.489000000
Cl       1.779000000     -1.254000000     -1.921000000
Cl       1.627000000      1.970000000      1.393000000
Cl       2.996000000      1.871000000     -1.703000000
Cl      -2.854000000     -1.914000000      1.661000000
N       -3.511000000      0.452000000     -0.573000000
N        3.521000000     -0.354000000      0.569000000
C        4.535000000      0.567000000      1.111000000
H        4.388000000      1.542000000      0.651000000
H        4.288000000      0.683000000      2.177000000
C        5.987000000      0.143000000      0.937000000
H        6.247000000      0.045000000     -0.119000000
H        6.224000000     -0.791000000      1.449000000
H        6.619000000      0.924000000      1.367000000
C        3.697000000     -1.764000000      0.944000000
H        2.706000000     -2.200000000      1.071000000
H        4.199000000     -1.791000000      1.918000000
C        4.477000000     -2.580000000     -0.086000000
H        3.997000000     -2.528000000     -1.063000000
H        4.483000000     -3.625000000      0.235000000
H        5.510000000     -2.247000000     -0.184000000
C       -4.633000000     -0.329000000     -1.122000000
H       -5.092000000      0.268000000     -1.918000000
H       -4.207000000     -1.224000000     -1.582000000
C       -5.685000000     -0.728000000     -0.091000000
H       -6.178000000      0.142000000      0.345000000
H       -5.246000000     -1.316000000      0.714000000
H       -6.443000000     -1.339000000     -0.587000000
C       -3.612000000      1.897000000     -0.820000000
H       -3.683000000      2.029000000     -1.908000000
H       -2.688000000      2.367000000     -0.492000000
C       -4.799000000      2.553000000     -0.124000000
H       -4.751000000      3.630000000     -0.302000000
H       -4.755000000      2.384000000      0.953000000
H       -5.758000000      2.196000000     -0.503000000
40
3A-triplet-wB97X
Mo       1.971000000     -0.282000000     -0.223000000
Cl       0.448000000      1.047000000      1.256000000
Cl      -0.441000000     -1.036000000     -1.212000000
Mo      -1.973000000      0.303000000      0.266000000
Cl       1.858000000      1.498000000     -1.715000000
Cl       1.666000000     -2.010000000      1.303000000
Cl      -1.793000000     -1.488000000      1.725000000
Cl      -1.603000000      2.014000000     -1.262000000
Cl      -2.968000000      1.650000000      1.835000000
Cl       2.893000000     -1.668000000     -1.802000000
N        3.527000000      0.342000000      0.638000000
N       -3.546000000     -0.252000000     -0.598000000
C       -4.537000000      0.737000000     -1.053000000
H       -4.308000000      1.698000000     -0.580000000
H       -4.349000000      0.864000000     -2.136000000
C       -5.992000000      0.377000000     -0.793000000
H       -6.180000000      0.226000000      0.280000000
H       -6.319000000     -0.514000000     -1.347000000
H       -6.611000000      1.222000000     -1.129000000
C       -3.791000000     -1.639000000     -1.035000000
H       -2.816000000     -2.118000000     -1.198000000
H       -4.293000000     -1.584000000     -2.014000000
C       -4.609000000     -2.468000000     -0.049000000
H       -4.107000000     -2.531000000      0.925000000
H       -4.699000000     -3.486000000     -0.454000000
H       -5.620000000     -2.070000000      0.098000000
C        4.617000000     -0.513000000      1.138000000
H        5.073000000      0.011000000      1.992000000
H        4.159000000     -1.436000000      1.523000000
C        5.683000000     -0.854000000      0.100000000
H        6.165000000      0.044000000     -0.306000000
H        5.269000000     -1.436000000     -0.732000000
H        6.454000000     -1.464000000      0.594000000
C        3.685000000      1.767000000      0.979000000
H        3.829000000      1.811000000      2.072000000
H        2.752000000      2.294000000      0.752000000
C        4.846000000      2.429000000      0.249000000
H        4.837000000      3.503000000      0.486000000
H        4.735000000      2.317000000     -0.839000000
H        5.821000000      2.026000000      0.558000000
40
3B-triplet-EDF2
Mo      -1.665000000     -0.826000000     -0.103000000
Cl       0.019000000      0.145000000     -1.736000000
Cl      -0.019000000     -0.145000000      1.736000000
Mo       1.665000000      0.826000000      0.103000000
Cl      -0.453000000     -2.877000000     -0.324000000
Cl       0.453000000      2.877000000      0.324000000
Cl       2.987000000      1.681000000     -1.584000000
Cl       3.070000000      1.456000000      1.825000000
Cl      -2.987000000     -1.681000000      1.584000000
Cl      -3.070000000     -1.456000000     -1.825000000
N       -2.501000000      0.948000000     -0.037000000
N        2.501000000     -0.948000000      0.037000000
C        2.910000000     -1.673000000      1.247000000
H        2.300000000     -1.307000000      2.071000000
H        3.936000000     -1.330000000      1.454000000
C        2.842000000     -3.191000000      1.202000000
H        1.831000000     -3.528000000      0.969000000
H        3.102000000     -3.566000000      2.195000000
H        3.538000000     -3.635000000      0.489000000
C        2.864000000     -1.593000000     -1.227000000
H        2.395000000     -1.046000000     -2.041000000
H        2.434000000     -2.600000000     -1.225000000
C        4.378000000     -1.633000000     -1.431000000
H        4.588000000     -2.091000000     -2.400000000
H        4.883000000     -2.218000000     -0.661000000
H        4.791000000     -0.623000000     -1.434000000
C       -2.864000000      1.593000000      1.227000000
H       -2.434000000      2.600000000      1.225000000
H       -2.395000000      1.046000000      2.041000000
C       -4.378000000      1.633000000      1.431000000
H       -4.883000000      2.218000000      0.661000000
H       -4.588000000      2.091000000      2.400000000
H       -4.791000000      0.623000000      1.434000000
C       -2.910000000      1.673000000     -1.247000000
H       -2.300000000      1.307000000     -2.071000000
H       -3.936000000      1.330000000     -1.454000000
C       -2.842000000      3.191000000     -1.202000000
H       -3.102000000      3.566000000     -2.195000000
H       -1.831000000      3.528000000     -0.969000000
H       -3.538000000      3.635000000     -0.489000000
40
3C-triplet-EDF2
Mo      -1.506000000      0.000000000      0.000000000
Mo       1.506000000      0.000000000      0.000000000
Cl      -1.590000000      0.235000000     -2.307000000
Cl      -1.590000000     -0.235000000      2.307000000
Cl       1.590000000      0.235000000      2.307000000
Cl       1.590000000     -0.235000000     -2.307000000
Cl       3.198000000     -1.631000000      0.266000000
Cl       3.198000000      1.631000000     -0.266000000
Cl      -3.198000000      1.631000000      0.266000000
Cl      -3.198000000     -1.631000000     -0.266000000
N        0.000000000      1.641000000      0.000000000
N        0.000000000     -1.641000000      0.000000000
C        0.176000000      2.526000000     -1.205000000
H        0.267000000      1.886000000     -2.076000000
H        1.146000000      3.013000000     -1.075000000
C       -0.904000000      3.564000000     -1.459000000
H       -1.886000000      3.112000000     -1.597000000
H       -0.638000000      4.080000000     -2.386000000
H       -0.974000000      4.318000000     -0.674000000
C       -0.176000000      2.526000000      1.205000000
H       -0.267000000      1.886000000      2.076000000
H       -1.146000000      3.013000000      1.075000000
C        0.904000000      3.564000000      1.459000000
H        1.886000000      3.112000000      1.597000000
H        0.638000000      4.080000000      2.386000000
H        0.974000000      4.318000000      0.674000000
C       -0.176000000     -2.526000000     -1.205000000
H       -0.267000000     -1.886000000     -2.076000000
H       -1.146000000     -3.013000000     -1.075000000
C        0.904000000     -3.564000000     -1.459000000
H        0.974000000     -4.318000000     -0.674000000
H        1.886000000     -3.112000000     -1.597000000
H        0.638000000     -4.080000000     -2.386000000
C        0.176000000     -2.526000000      1.205000000
H        1.146000000     -3.013000000      1.075000000
H        0.267000000     -1.886000000      2.076000000
C       -0.904000000     -3.564000000      1.459000000
H       -0.638000000     -4.080000000      2.386000000
H       -0.974000000     -4.318000000      0.674000000
H       -1.886000000     -3.112000000      1.597000000
20
3-mono-EDF2
Mo       0.503000000      0.030000000     -0.024000000
Cl       0.591000000      2.233000000     -0.591000000
Cl       0.388000000     -0.533000000      2.200000000
Cl       0.595000000     -1.497000000     -1.717000000
Cl       2.871000000     -0.059000000      0.159000000
N       -1.478000000     -0.011000000     -0.094000000
C       -2.239000000      1.002000000      0.641000000
H       -1.560000000      1.577000000      1.272000000
H       -2.938000000      0.484000000      1.311000000
C       -2.999000000      1.951000000     -0.288000000
H       -2.309000000      2.488000000     -0.939000000
H       -3.543000000      2.680000000      0.316000000
H       -3.725000000      1.421000000     -0.909000000
C       -2.330000000     -1.080000000     -0.614000000
H       -1.939000000     -1.397000000     -1.582000000
H       -3.338000000     -0.683000000     -0.768000000
C       -2.389000000     -2.278000000      0.334000000
H       -1.410000000     -2.749000000      0.430000000
H       -3.089000000     -3.018000000     -0.063000000
H       -2.728000000     -1.987000000      1.331000000
20
3-mono-wB97X
Mo       0.512000000     -0.005000000     -0.019000000
Cl       0.528000000      2.167000000     -0.655000000
Cl       0.394000000     -0.298000000      2.267000000
Cl       0.559000000     -1.499000000     -1.750000000
Cl       2.896000000     -0.053000000      0.128000000
N       -1.510000000     -0.040000000     -0.040000000
C       -2.272000000      1.038000000      0.581000000
H       -1.599000000      1.663000000      1.183000000
H       -3.005000000      0.580000000      1.268000000
C       -2.987000000      1.894000000     -0.465000000
H       -2.261000000      2.365000000     -1.141000000
H       -3.549000000      2.688000000      0.049000000
H       -3.697000000      1.304000000     -1.061000000
C       -2.343000000     -1.156000000     -0.477000000
H       -2.007000000     -1.468000000     -1.477000000
H       -3.386000000     -0.814000000     -0.554000000
C       -2.252000000     -2.334000000      0.492000000
H       -1.243000000     -2.771000000      0.497000000
H       -2.961000000     -3.111000000      0.174000000
H       -2.510000000     -2.030000000      1.517000000
