48
AlOMe_dduu_uudd E(M06-2X) = -2861.321499
Al     -4.610000   -1.082000   -1.484000
O      -3.285000   -0.328000   -0.557000
O      -4.630000    2.179000   -1.037000
Al     -3.626000    1.293000    0.172000
Al     -1.801000   -1.292000   -0.346000
Al      0.784000   -1.239000    1.426000
Al      3.604000   -1.551000    0.346000
O      -0.702000   -0.410000    0.782000
O       2.118000   -0.573000    0.447000
O       4.715000   -0.778000   -0.849000
O      -2.047000    2.107000    0.299000
O       0.768000    1.967000    0.679000
O       3.369000    1.770000   -0.609000
Al     -0.808000    1.304000    1.301000
Al      1.785000    0.973000   -0.432000
Al      4.619000    0.881000   -1.521000
C      -4.321000   -0.888000   -3.338000
H      -3.694000   -1.689000   -3.754000
H      -5.218000   -0.856000   -3.965000
H      -3.773000    0.042000   -3.552000
C      -1.155000   -1.912000   -2.014000
H      -1.704000   -2.823000   -2.306000
H      -1.203000   -1.245000   -2.881000
H      -0.110000   -2.231000   -1.939000
C      -4.313000    0.908000    1.895000
H      -4.179000    1.647000    2.691000
H      -5.387000    0.698000    1.856000
H      -3.859000   -0.025000    2.272000
C      -1.071000    1.670000    3.132000
H      -1.539000    2.657000    3.273000
H      -1.761000    0.960000    3.608000
H      -0.172000    1.676000    3.756000
C       1.051000   -0.897000    3.261000
H       0.145000   -0.814000    3.870000
H       1.669000   -1.664000    3.747000
H       1.599000    0.046000    3.412000
C       4.229000   -2.002000    2.076000
H       3.677000   -2.883000    2.446000
H       5.276000   -2.320000    2.048000
H       4.162000   -1.253000    2.871000
C       4.379000    1.108000   -3.378000
H       3.918000    2.085000   -3.594000
H       5.284000    1.066000   -3.993000
H       3.690000    0.369000   -3.809000
C       1.126000    0.425000   -2.121000
H       1.264000    1.086000   -2.982000
H       1.595000   -0.535000   -2.401000
H       0.054000    0.208000   -2.076000
48
AlOMe_dddd_uuuu E(M06-2X) = -2861.284078
Al     -5.300000   -1.188000   -0.544000
O      -3.851000   -0.197000   -0.354000
O      -5.318000    2.103000    0.159000
Al     -3.753000    1.348000    0.543000
Al     -2.267000   -0.961000   -0.734000
Al      0.725000   -1.081000   -0.624000
Al      3.769000   -1.187000   -0.743000
O      -0.738000   -0.142000   -0.136000
O       2.283000   -0.223000   -0.546000
O       5.282000   -0.247000   -0.512000
O      -2.297000    2.058000   -0.254000
O       0.815000    2.116000   -0.036000
O       3.774000    2.059000   -0.067000
Al     -0.762000    1.525000    0.599000
Al      2.271000    1.272000    0.497000
Al      5.297000    1.282000    0.486000
C       2.001000    0.575000    2.243000
H       2.084000    1.250000    3.102000
H       0.963000    0.203000    2.284000
H       2.619000   -0.305000    2.478000
C       5.273000    0.901000    2.339000
H       6.144000    1.298000    2.874000
H       4.402000    1.319000    2.856000
H       5.258000   -0.177000    2.567000
C       3.797000   -2.218000   -2.328000
H       3.841000   -3.305000   -2.146000
H       2.914000   -2.064000   -2.959000
H       4.655000   -1.998000   -2.974000
C       0.421000   -2.330000   -2.021000
H       1.132000   -3.169000   -1.933000
H      -0.563000   -2.795000   -1.856000
H       0.426000   -2.031000   -3.072000
C      -2.226000   -1.041000   -2.640000
H      -1.356000   -0.495000   -3.034000
H      -2.213000   -2.013000   -3.146000
H      -3.107000   -0.513000   -3.036000
C      -0.805000    2.142000    2.404000
H      -0.819000    1.422000    3.229000
H       0.075000    2.780000    2.582000
H      -1.676000    2.794000    2.570000
C      -3.446000    0.702000    2.301000
H      -4.156000   -0.112000    2.527000
H      -2.461000    0.211000    2.318000
H      -3.453000    1.367000    3.169000
C      -5.025000   -2.466000   -1.921000
H      -3.984000   -2.816000   -1.828000
H      -5.632000   -3.379000   -1.818000
H      -5.117000   -2.150000   -2.965000
48
AlOMe_dddu_duuu E(M06-2X) = -2861.317662
Al     -5.309000   -1.382000   -0.114000
O      -3.651000   -0.756000   -0.560000
O      -5.011000    1.710000   -0.111000
Al     -3.766000    0.919000   -1.157000
Al     -2.122000   -1.584000   -1.078000
Al      0.805000   -1.669000   -0.238000
Al      3.655000   -1.454000    0.985000
O      -0.751000   -0.818000   -0.237000
O       2.007000   -0.757000    0.735000
O       4.674000   -0.869000   -0.390000
O      -2.142000    1.610000   -0.695000
O       0.593000    1.648000    0.297000
O       3.491000    1.649000    0.352000
Al     -0.984000    0.826000    0.457000
Al      1.996000    0.978000    1.176000
Al      4.999000    0.889000   -0.284000
C       2.030000    1.635000    2.957000
H       1.458000    2.575000    3.031000
H       1.593000    0.978000    3.720000
H       3.038000    1.877000    3.319000
C       6.442000    1.579000    0.745000
H       7.337000    1.644000    0.114000
H       6.282000    2.599000    1.119000
H       6.756000    0.997000    1.618000
C       4.290000   -0.712000    2.611000
H       3.476000   -0.523000    3.321000
H       5.011000   -1.334000    3.157000
H       4.794000    0.256000    2.481000
C       1.378000   -2.180000   -1.968000
H       2.444000   -2.443000   -2.000000
H       0.853000   -3.083000   -2.316000
H       1.242000   -1.432000   -2.757000
C      -1.858000   -1.202000   -2.922000
H      -1.269000   -0.275000   -3.030000
H      -1.286000   -1.960000   -3.475000
H      -2.770000   -1.034000   -3.507000
C      -1.164000    0.426000    2.310000
H      -0.257000   -0.156000    2.562000
H      -1.190000    1.245000    3.035000
H      -2.000000   -0.243000    2.556000
C      -4.039000    1.463000   -2.962000
H      -4.666000    0.809000   -3.579000
H      -4.525000    2.449000   -3.031000
H      -3.100000    1.556000   -3.517000
C      -6.424000   -0.734000   -1.518000
H      -5.852000   -0.178000   -2.269000
H      -6.972000   -1.501000   -2.077000
H      -7.187000   -0.027000   -1.162000
48
AlOMe_dddu_uudu_step8 E(M06-2X) = -2861.317621
Al     -5.197000   -1.393000   -0.001000
O      -3.548000   -0.711000    0.221000
O      -4.921000    1.734000    0.503000
Al     -3.377000    0.930000    0.931000
Al     -2.184000   -1.534000   -0.569000
Al      0.710000   -1.455000   -1.250000
Al      3.220000   -1.463000    0.744000
O      -0.610000   -0.737000   -0.229000
O       2.249000   -0.766000   -0.612000
O       4.914000   -0.806000    0.629000
O      -1.992000    1.666000    0.105000
O       0.823000    1.644000   -0.836000
O       3.545000    1.639000    0.137000
Al     -0.352000    0.953000    0.354000
Al      2.477000    0.927000   -1.134000
Al      4.984000    0.942000    0.978000
C      -3.133000    0.714000    2.790000
H      -2.965000    1.636000    3.359000
H      -3.974000    0.206000    3.282000
H      -2.255000    0.081000    2.991000
C       0.202000    1.495000    2.090000
H      -0.322000    2.435000    2.338000
H       0.059000    0.844000    2.957000
H       1.266000    1.764000    2.095000
C       2.921000    1.437000   -2.904000
H       3.231000    2.489000   -2.924000
H       3.724000    0.889000   -3.410000
H       2.057000    1.385000   -3.579000
C       5.046000    1.602000    2.753000
H       5.944000    2.206000    2.943000
H       4.201000    2.264000    2.978000
H       5.034000    0.834000    3.537000
C       2.397000   -0.825000    2.329000
H       1.355000   -0.593000    2.084000
H       2.359000   -1.409000    3.253000
H       2.840000    0.145000    2.607000
C       0.565000   -0.989000   -3.079000
H       1.540000   -0.771000   -3.530000
H       0.117000   -1.757000   -3.721000
H      -0.042000   -0.085000   -3.240000
C      -2.478000   -1.874000   -2.402000
H      -2.466000   -1.006000   -3.072000
H      -1.760000   -2.592000   -2.820000
H      -3.463000   -2.345000   -2.545000
C      -5.816000   -1.061000   -1.760000
H      -5.956000   -1.934000   -2.406000
H      -6.787000   -0.546000   -1.739000
H      -5.152000   -0.382000   -2.315000
48
AlOMe_dudu_uddu E(M06-2X) = -2861.325953
Al     -4.925000   -1.565000    0.008000
O      -3.391000   -0.868000    0.698000
O      -4.834000    1.546000    0.418000
Al     -3.274000    0.884000    1.014000
Al     -1.772000   -1.588000    0.455000
Al      0.581000   -1.694000   -1.601000
Al      2.761000   -1.583000    0.920000
O      -0.990000   -1.001000   -1.053000
O       1.889000   -1.000000   -0.551000
O       4.456000   -0.959000    0.658000
O      -2.001000    1.475000   -0.098000
O       0.587000    1.385000   -1.350000
O       2.990000    1.432000    0.439000
Al     -1.116000    0.729000   -1.474000
Al      2.232000    0.693000   -1.028000
Al      4.501000    0.764000    1.160000
C      -2.786000    1.401000    2.768000
H      -3.085000    2.423000    3.041000
H      -3.209000    0.755000    3.549000
H      -1.700000    1.364000    2.923000
C      -1.870000    1.294000   -3.122000
H      -2.192000    0.492000   -3.799000
H      -2.759000    1.917000   -2.953000
H      -1.190000    1.926000   -3.716000
C       3.365000    1.264000   -2.454000
H       3.666000    0.565000   -3.242000
H       2.925000    2.115000   -2.998000
H       4.306000    1.665000   -2.053000
C       4.707000    1.312000    2.960000
H       5.272000    2.254000    3.040000
H       3.774000    1.479000    3.507000
H       5.276000    0.590000    3.563000
C       2.390000   -0.959000    2.681000
H       1.769000   -1.632000    3.285000
H       3.325000   -0.852000    3.246000
H       1.893000    0.018000    2.741000
C       0.855000   -1.067000   -3.376000
H       0.946000   -1.853000   -4.136000
H       0.031000   -0.425000   -3.717000
H       1.759000   -0.453000   -3.483000
C      -0.582000   -1.133000    1.841000
H      -0.928000   -1.174000    2.878000
H       0.278000   -1.817000    1.793000
H      -0.140000   -0.135000    1.701000
C      -4.867000   -1.163000   -1.850000
H      -4.849000   -1.976000   -2.584000
H      -5.735000   -0.547000   -2.124000
H      -3.988000   -0.531000   -2.075000
48
AlOMe_dudu_udud E(M06-2X) = -2861.355179
Al     -4.597000   -1.527000   -0.901000
O      -3.475000   -0.879000    0.357000
O      -4.662000    1.552000   -0.531000
Al     -3.592000    0.858000    0.748000
Al     -1.879000   -1.608000    0.787000
Al      0.837000   -1.746000   -0.898000
Al      3.554000   -1.827000    0.789000
O      -0.759000   -1.003000   -0.492000
O       1.957000   -1.099000    0.360000
O       4.673000   -1.222000   -0.492000
O      -1.945000    1.457000    0.311000
O       0.771000    1.333000   -0.528000
O       3.487000    1.238000    0.312000
Al     -0.876000    0.720000   -0.943000
Al      1.841000    0.639000    0.751000
Al      4.556000    0.501000   -0.943000
C      -4.076000    1.610000    2.427000
H      -3.373000    2.410000    2.713000
H      -5.051000    2.111000    2.338000
H      -4.153000    0.963000    3.308000
C      -4.046000   -0.870000   -2.600000
H      -3.040000   -0.435000   -2.512000
H      -4.004000   -1.548000   -3.459000
H      -4.687000   -0.033000   -2.920000
C      -1.358000    1.414000   -2.648000
H      -0.648000    2.193000   -2.969000
H      -1.449000    0.735000   -3.503000
H      -2.327000    1.930000   -2.573000
C      -1.327000   -0.897000    2.463000
H      -1.297000   -1.545000    3.346000
H      -0.316000   -0.476000    2.367000
H      -1.961000   -0.043000    2.751000
C       1.359000    1.390000    2.431000
H       2.063000    2.189000    2.716000
H       0.384000    1.892000    2.342000
H       1.281000    0.743000    3.312000
C       1.388000   -1.089000   -2.596000
H       2.394000   -0.654000   -2.508000
H       1.431000   -1.767000   -3.456000
H       0.748000   -0.252000   -2.917000
C       4.107000   -1.117000    2.465000
H       4.137000   -1.764000    3.348000
H       5.119000   -0.696000    2.368000
H       3.474000   -0.262000    2.752000
C       4.074000    1.194000   -2.648000
H       4.784000    1.974000   -2.968000
H       3.984000    0.515000   -3.502000
H       3.105000    1.709000   -2.572000
48
AlOMe_dduu_dduu E(M06-2X) = -2861.348099
Al     -4.747000   -1.898000    0.037000
O      -3.363000   -1.115000   -0.827000
O      -4.456000    1.226000    0.366000
Al     -3.593000    0.634000   -1.103000
Al     -1.846000   -1.725000   -1.601000
Al      0.292000   -1.772000    0.788000
Al      3.625000   -1.655000    0.935000
O      -0.459000   -1.036000   -0.676000
O       1.931000   -1.023000    0.961000
O       4.450000   -0.890000   -0.475000
O      -1.943000    1.373000   -1.077000
O       0.449000    1.373000    0.557000
O       3.353000    1.466000    0.716000
Al     -0.258000    0.718000   -0.966000
Al      1.878000    0.700000    1.429000
Al      4.785000    0.846000   -0.202000
C      -6.333000   -1.215000   -0.771000
H      -6.840000   -1.794000   -1.549000
H      -7.108000   -1.010000   -0.016000
H      -6.127000   -0.233000   -1.225000
C      -4.490000    1.392000   -2.604000
H      -5.338000    2.025000   -2.308000
H      -3.838000    2.048000   -3.200000
H      -4.908000    0.669000   -3.317000
C      -1.790000   -0.929000   -3.333000
H      -0.956000   -0.222000   -3.439000
H      -1.678000   -1.631000   -4.170000
H      -2.692000   -0.343000   -3.560000
C       0.716000    1.504000   -2.405000
H       0.245000    2.454000   -2.702000
H       1.729000    1.788000   -2.083000
H       0.858000    0.946000   -3.335000
C      -0.729000   -1.169000    2.281000
H      -1.759000   -0.926000    1.977000
H      -0.834000   -1.803000    3.165000
H      -0.323000   -0.215000    2.651000
C       4.472000   -0.970000    2.500000
H       3.778000   -0.416000    3.150000
H       4.941000   -1.722000    3.148000
H       5.273000   -0.256000    2.264000
C       1.772000    1.343000    3.221000
H       2.630000    1.976000    3.493000
H       0.888000    1.974000    3.388000
H       1.721000    0.569000    3.997000
C       6.326000    1.552000    0.671000
H       7.088000    1.870000   -0.057000
H       6.060000    2.474000    1.210000
H       6.865000    0.935000    1.396000
187
n16m7_α_o3 E(M06-2X) = -8258.926756
Al      4.3391900000     2.7910040000    -1.0679750000
Al      6.5848880000    -2.0596660000     0.2702290000
Al      5.5501160000     0.4296060000     0.6962560000
Al      1.5332420000     2.5904150000     0.2667130000
Al      3.3980330000    -5.1627790000     1.9463510000
Al      0.7007100000    -1.8882230000     0.1116260000
Al      2.5094280000    -4.4079480000    -0.4653090000
Al     -2.4450610000     1.0615530000     0.3424980000
Al      0.0360620000     0.7401720000    -1.7685590000
Al     -4.0082280000    -1.5323550000     1.0625860000
Al     -1.9554320000    -1.4782840000    -1.4018700000
Al      3.4797520000    -1.9272460000     1.4282200000
Al     -5.4875840000    -3.9991150000    -0.6023130000
Al      2.9110040000     0.0472460000    -0.9676320000
Al     -0.2395820000    -4.0024940000    -1.9535320000
Al     -1.2089060000     3.4735120000    -1.1589080000
Al     -4.1420420000     3.6471000000     0.1115850000
Al     -2.8310180000    -4.2665740000    -0.1747160000
Al     -5.5201680000     0.8532710000    -0.4241210000
Al     -6.7114040000     0.1125910000     1.8720080000
O       5.0351880000    -1.2919750000     0.8003890000
O       1.0103630000    -3.4631680000    -0.7093860000
O       1.5704540000     1.2670210000    -0.9394690000
O      -5.4553120000    -0.5388530000     0.7231000000
O      -4.1481370000    -3.0861650000     0.2163400000
O       2.3462620000    -1.1289730000     0.2602820000
O      -0.2365350000    -0.9035840000    -1.0900990000
O       4.2241120000     1.1462330000    -0.3326310000
O      -1.7303820000    -3.2356740000    -1.1566460000
O       0.4259580000     3.7809010000    -0.4861760000
O      -2.7906030000    -0.6790030000     0.0008360000
O       3.3667810000    -3.6331520000     0.9339040000
O      -1.2810980000     1.6676170000    -0.9215630000
O      -4.0577080000     1.8487210000    -0.0058520000
O       2.9646240000     3.7710370000    -0.2435790000
O      -2.3861740000     4.0808220000     0.0233600000
C       0.1741210000     1.0332300000    -3.6870620000
H       0.8363180000     1.8808770000    -3.8910390000
H      -0.7895300000     1.2484280000    -4.1519510000
H       0.6001960000     0.1650920000    -4.1968540000
C      -1.8528020000     1.4622640000     2.1597130000
H      -2.6830970000     1.8065840000     2.7855080000
H      -1.1020480000     2.2561320000     2.1665660000
H      -1.4156860000     0.5961900000     2.6612850000
C       1.6539000000     1.9475360000     2.0898180000
H       1.0510440000     1.0417590000     2.1990120000
H       1.3459130000     2.6509690000     2.8640960000
H       2.6930470000     1.6598940000     2.2864370000
C      -4.4415310000     4.2802630000     2.0447040000
H      -5.0151550000     3.3724160000     2.2858340000
H      -5.1435010000     5.1150060000     2.0729380000
H      -3.8209990000     4.3535710000     2.9510580000
C      -5.3506560000     4.4639290000    -1.1907620000
H      -5.7377250000     3.7608390000    -1.9331320000
H      -4.8093810000     5.2385890000    -1.7418380000
H      -6.2083090000     4.9526560000    -0.7212900000
C       3.2421390000    -0.7818850000    -2.6944350000
H       2.4759940000    -1.5326850000    -2.9182510000
H       4.2024680000    -1.3066770000    -2.6896850000
H       3.2613190000    -0.0727800000    -3.5245870000
C      -6.5678690000    -4.9967550000     0.6867160000
H      -7.2459560000    -5.7086760000     0.2096930000
H      -7.1875220000    -4.3199090000     1.2821700000
H      -5.9412950000    -5.5553940000     1.3876330000
C      -0.1114140000    -2.0729650000     1.8737500000
H       0.3411320000    -2.9060090000     2.4210590000
H      -1.1813170000    -2.2850170000     1.8156470000
H       0.0099630000    -1.1814480000     2.4941460000
C      -1.9371530000    -5.1580290000     1.3157330000
H      -1.9592110000    -6.2475590000     1.2342390000
H      -2.3908640000    -4.8927870000     2.2743030000
H      -0.8888120000    -4.8486980000     1.3604010000
C       5.8426070000     1.4109100000     2.3588130000
H       5.0916800000     2.1824830000     2.5414840000
H       6.8225130000     1.8959420000     2.3837980000
H       5.8052840000     0.7246490000     3.2094810000
C       3.2302950000    -1.5580450000     3.3227200000
H       4.0350800000    -1.9958080000     3.9211260000
H       2.2866420000    -1.9531550000     3.7047090000
H       3.2353710000    -0.4819250000     3.5198750000
C       0.1144590000    -3.1395200000    -3.6839100000
H       0.2345090000    -2.0561010000    -3.6019330000
H      -0.6821670000    -3.3226330000    -4.4106850000
H       1.0404160000    -3.5281270000    -4.1200020000
C      -7.1772750000     1.7880000000     0.4414970000
H      -7.4872960000     2.1717080000     1.4228830000
H      -8.0836650000     1.4441690000    -0.0625230000
H      -6.9019680000     2.7197530000    -0.0706140000
C      -2.6425260000    -0.8742700000    -3.1222510000
H      -2.9436120000     0.1776320000    -3.1141790000
H      -3.5237720000    -1.4540360000    -3.4092740000
H      -1.9041050000    -1.0051080000    -3.9160560000
C       3.4131760000    -4.7801760000    -2.1517250000
H       2.7082540000    -5.2393310000    -2.8530810000
H       4.2507710000    -5.4729100000    -2.0402050000
H       3.7930120000    -3.8754210000    -2.6317800000
C      -3.9404000000    -5.4401250000    -1.4692810000
H      -4.9348710000    -5.9071150000    -1.5067610000
H      -3.3148410000    -6.3188450000    -1.2687220000
H      -3.7180630000    -5.1189260000    -2.4899940000
C      -3.6751740000    -1.6829810000     2.9785930000
H      -3.3428350000    -0.7452730000     3.4298140000
H      -2.9308770000    -2.4442860000     3.2204390000
H      -4.5998690000    -1.9723700000     3.4898710000
C       4.3809100000     2.7981200000    -3.0051610000
H       4.5333680000     3.7961470000    -3.4203020000
H       3.4421920000     2.4149700000    -3.4144530000
H       5.1801350000     2.1523470000    -3.3793620000
C      -5.8330030000     0.5900350000    -2.3247790000
H      -6.9013870000     0.5370730000    -2.5489960000
H      -5.3842810000    -0.3374350000    -2.6828120000
H      -5.4099370000     1.4032360000    -2.9199690000
C      -6.1904190000    -3.1438720000    -2.2112980000
H      -5.3973090000    -2.8049360000    -2.8824610000
H      -6.7936420000    -2.2678630000    -1.9560950000
H      -6.8333180000    -3.8205660000    -2.7801410000
C      -5.9086060000     0.9236040000     3.4681450000
H      -5.8248100000     0.2033490000     4.2856700000
H      -6.4877740000     1.7705120000     3.8475700000
H      -4.8943000000     1.2796170000     3.2637940000
C      -8.3841610000    -0.8959520000     1.8651330000
H      -8.6231470000    -1.2674790000     0.8650720000
H      -9.2285810000    -0.2886400000     2.2013240000
H      -8.3338010000    -1.7624180000     2.5297850000
C      -1.5123410000     4.1333940000    -2.9638460000
H      -1.5878480000     5.2246590000    -2.9806920000
H      -2.4603750000     3.7453000000    -3.3498560000
H      -0.7339380000     3.8449030000    -3.6723280000
C       5.9483240000     3.6863260000    -0.1585700000
H       6.5555080000     2.7799600000    -0.2866880000
H       6.3782860000     4.4257600000    -0.8353250000
H       6.2381810000     3.9710490000     0.8629790000
C       7.2060040000     0.1513690000    -0.4872150000
H       6.9082150000     0.6394560000    -1.4234910000
H       7.9731920000     0.7700480000    -0.0119870000
H       7.7844820000    -0.7056080000    -0.8642300000
C       2.0077740000    -6.1703740000     0.5539700000
H       0.9897950000    -6.0604650000     0.9348360000
H       1.9293540000    -6.6710650000    -0.4187810000
H       2.4688690000    -6.9709330000     1.1501130000
C      -0.4526620000    -5.9667030000    -1.9172010000
H       0.4566590000    -6.4587400000    -2.2782770000
H      -0.6809870000    -6.4025330000    -0.9402870000
H      -1.2438140000    -6.2706630000    -2.6098940000
C       6.5057640000    -3.1732190000    -1.3219590000
H       5.9304510000    -4.0787380000    -1.1131350000
H       6.0294340000    -2.6835490000    -2.1736610000
H       7.5034630000    -3.4912330000    -1.6347570000
C       7.8367420000    -2.2596450000     1.7554500000
H       7.5826370000    -3.1234650000     2.3756500000
H       8.8641890000    -2.4052690000     1.4135550000
H       7.8265330000    -1.3829750000     2.4094880000
C       5.1606770000    -6.0071090000     1.7849330000
H       5.9329100000    -5.4203040000     2.2916280000
H       5.1921270000    -7.0084630000     2.2218630000
H       5.4662100000    -6.0994820000     0.7380930000
C       2.3704100000    -5.0743170000     3.6074770000
H       2.2742760000    -6.0669930000     4.0563880000
H       2.8487490000    -4.4327220000     4.3517130000
H       1.3579070000    -4.6922880000     3.4528620000
Al     -2.3913630000     5.1846370000     1.4695970000
Al      4.1965080000     4.8185640000     0.7545670000
C       4.6318850000     6.4841170000    -0.1747180000
H       4.1331780000     7.3452430000     0.2707860000
H       5.7083010000     6.6698670000    -0.1213370000
H       4.3682810000     6.4668050000    -1.2374290000
C       4.0297540000     4.6345110000     2.6850840000
H       5.0081340000     4.6187920000     3.1728230000
H       3.4948760000     5.5048300000     3.0761730000
H       3.4870500000     3.7479480000     3.0122410000
C      -2.9921440000     6.9901860000     1.0091760000
H      -3.7828960000     6.9788770000     0.2539370000
H      -3.3838120000     7.5149380000     1.8849440000
H      -2.1762000000     7.6026040000     0.6151180000
C      -0.9846550000     4.8685230000     2.7938950000
H      -1.2223220000     4.1105160000     3.5423750000
H      -0.0729980000     4.5425910000     2.2821230000
H      -0.7428690000     5.7967230000     3.3177190000
Al      1.6229540000     5.0520040000    -1.0097490000
C       1.8799910000     5.2224480000    -2.9339970000
H       1.8581040000     4.2536020000    -3.4388180000
H       1.0790040000     5.8274980000    -3.3675930000
H       2.8235410000     5.7088010000    -3.1932150000
C       1.4163970000     6.5311000000     0.2638990000
H       1.7740690000     6.3224740000     1.2783770000
H       1.8670890000     7.4693120000    -0.0603360000
H       0.3391690000     6.7098630000     0.3696920000
187
n16m7_α_o4a E(M06-2X) = -8258.939818
Al     -4.1142500000     3.1630410000     1.0526040000
Al     -5.9018680000    -2.4079530000    -0.2448820000
Al     -5.6499460000     0.8832150000    -0.5639430000
Al     -1.3324250000     2.7451310000    -0.2730160000
Al     -4.3204700000    -4.7860350000    -1.7834360000
Al     -0.8316510000    -1.7542190000    -0.1968400000
Al     -2.9363200000    -4.1079010000     0.3995390000
Al      2.5359510000     0.9017460000    -0.3490150000
Al      0.0232770000     0.7641190000     1.7406150000
Al      3.9165020000    -1.8038840000    -1.0454040000
Al      1.8173110000    -1.6254420000     1.3529800000
Al     -3.6290160000    -1.4729440000    -1.4768320000
Al      5.1591310000    -4.3822060000     0.6510630000
Al     -2.9187070000     0.3325600000     0.9226570000
Al     -0.1449780000    -4.0056220000     1.7988200000
Al      1.4767790000     3.3964660000     1.1538310000
Al      4.4230020000     3.3479630000    -0.1003070000
Al      2.5038070000    -4.4495200000     0.1255610000
Al      5.5739220000     0.4582610000     0.4659940000
Al      6.7572600000    -0.3741110000    -1.8021730000
O      -5.1036740000    -0.8361370000    -0.7098030000
O      -1.3672320000    -3.2988670000     0.5804090000
O      -1.4613790000     1.4157630000     0.9253650000
O       5.4288170000    -0.9280000000    -0.6831480000
O       3.9141960000    -3.3555230000    -0.1803170000
O      -2.4014680000    -0.8688980000    -0.3318020000
O       0.1658260000    -0.8896610000     1.0312980000
O      -4.1145130000     1.5355600000     0.2934440000
O       1.4066830000    -3.3435610000     1.0344470000
O      -0.1252280000     3.8305490000     0.4857420000
O       2.7408030000    -0.8647000000    -0.0117360000
O      -4.0961090000    -3.1750420000    -0.7637760000
O       1.4154480000     1.5884610000     0.9078550000
O       4.2011670000     1.5586870000     0.0151360000
O      -2.6502400000     4.0322930000     0.2381150000
O       2.7030380000     3.9105380000    -0.0252160000
C      -0.0221700000     1.0137760000     3.6711310000
H      -0.6958470000     1.8350070000     3.9355590000
H       0.9639060000     1.2550080000     4.0730260000
H      -0.3775380000     0.1235980000     4.1955840000
C       1.9893970000     1.3200960000    -2.1758900000
H       2.8508540000     1.5498860000    -2.8116500000
H       1.3297140000     2.1904940000    -2.2065470000
H       1.4580520000     0.4916810000    -2.6507380000
C      -1.4865710000     2.1088110000    -2.0962250000
H      -0.9022000000     1.1931280000    -2.2217820000
H      -1.1918960000     2.8094630000    -2.8776840000
H      -2.5377700000     1.8468140000    -2.2607520000
C       4.7877950000     3.9497520000    -2.0274580000
H       5.2951130000     3.0062260000    -2.2788880000
H       5.5456370000     4.7342210000    -2.0541350000
H       4.1673310000     4.0746540000    -2.9284330000
C       5.6695020000     4.0622710000     1.2271290000
H       5.9802820000     3.3303270000     1.9776420000
H       5.1829460000     4.8796690000     1.7674150000
H       6.5748920000     4.4777650000     0.7771500000
C      -3.2922350000    -0.4997160000     2.6454010000
H      -3.0730690000    -1.5725920000     2.6416490000
H      -4.3415800000    -0.3766180000     2.9261130000
H      -2.6959820000    -0.0577210000     3.4484280000
C       6.1438570000    -5.4838730000    -0.6293670000
H       6.7359330000    -6.2655840000    -0.1471940000
H       6.8396630000    -4.8753730000    -1.2143040000
H       5.4703140000    -5.9705940000    -1.3404900000
C      -0.0526960000    -2.0469650000    -1.9619600000
H      -0.5122370000    -2.9098480000    -2.4569000000
H       1.0181020000    -2.2580400000    -1.9084120000
H      -0.1805570000    -1.1913350000    -2.6300430000
C       1.6604660000    -5.2790220000    -1.4281200000
H       1.7040630000    -6.3705340000    -1.4013610000
H       2.1313810000    -4.9557570000    -2.3599230000
H       0.6068820000    -4.9924260000    -1.4810230000
C      -5.7901600000     1.6654570000    -2.3621980000
H      -6.0256150000     2.7320470000    -2.3898490000
H      -6.5868200000     1.1543090000    -2.9125040000
H      -4.8739090000     1.5240650000    -2.9453350000
C      -3.2881860000    -1.2993530000    -3.3725010000
H      -4.1970700000    -1.4548440000    -3.9575110000
H      -2.5262580000    -1.9848060000    -3.7441230000
H      -2.9351520000    -0.2837310000    -3.5739490000
C      -0.4852180000    -3.1698100000     3.5412160000
H      -0.5908430000    -2.0839900000     3.4609980000
H       0.3008650000    -3.3710530000     4.2739590000
H      -1.4218780000    -3.5458430000     3.9654390000
C       7.3172050000     1.2586190000    -0.3608690000
H       7.6738240000     1.6209170000    -1.3346330000
H       8.1849410000     0.8456570000     0.1589280000
H       7.1036260000     2.2076310000     0.1488780000
C       2.5246400000    -1.1724610000     3.1078490000
H       2.9107750000    -0.1501000000     3.1529520000
H       3.3498310000    -1.8363290000     3.3787360000
H       1.7615040000    -1.2748060000     3.8823210000
C      -3.7257650000    -4.7443970000     2.0565610000
H      -3.0240040000    -5.4010560000     2.5784590000
H      -4.6380300000    -5.3189410000     1.8816490000
H      -3.9743290000    -3.9328510000     2.7425900000
C       3.4559510000    -5.6865710000     1.4800390000
H       4.4226950000    -6.1998500000     1.5839840000
H       2.8019820000    -6.5372440000     1.2528300000
H       3.1949730000    -5.3405820000     2.4838050000
C       3.5968230000    -1.9439380000    -2.9648010000
H       3.3302520000    -0.9877790000    -3.4212240000
H       2.8085030000    -2.6564200000    -3.2158150000
H       4.5070740000    -2.2925900000    -3.4646010000
C      -4.1710420000     3.1413610000     2.9895010000
H      -4.1634010000     4.1367630000     3.4361940000
H      -3.3179010000     2.5916660000     3.3983830000
H      -5.0746850000     2.6262800000     3.3277330000
C       5.8104820000     0.1524960000     2.3712630000
H       6.8637860000     0.0120260000     2.6267450000
H       5.2793160000    -0.7419350000     2.7008340000
H       5.4346880000     0.9884830000     2.9665150000
C       5.9293730000    -3.6060880000     2.2678700000
H       5.1732250000    -3.2391880000     2.9657110000
H       6.5749480000    -2.7590040000     2.0181320000
H       6.5467070000    -4.3308880000     2.8047940000
C       6.0464110000     0.4857930000    -3.4159990000
H       5.9346230000    -0.2283840000    -4.2355940000
H       6.6871840000     1.2929980000    -3.7825310000
H       5.0530660000     0.9071740000    -3.2340080000
C       8.3463190000    -1.5095900000    -1.7609770000
H       8.5404900000    -1.8914980000    -0.7551390000
H       9.2407760000    -0.9724410000    -2.0869960000
H       8.2390580000    -2.3741070000    -2.4214870000
C       1.8242480000     4.0183600000     2.9641580000
H       1.9930170000     5.0990420000     2.9859150000
H       2.7285420000     3.5479660000     3.3629340000
H       1.0117970000     3.7980580000     3.6592100000
C      -5.6213910000     4.2495500000     0.1730940000
H      -6.2893810000     3.3911220000     0.3240070000
H      -5.9476240000     5.0158420000     0.8780820000
H      -5.9466560000     4.5726210000    -0.8256110000
C      -7.1566200000     0.8757930000     0.7124830000
H      -6.8197430000     0.6143810000     1.7216010000
H      -7.7311720000     1.8019350000     0.7916110000
H      -7.8802270000     0.1054560000     0.4203090000
C      -2.4719570000    -5.6005340000    -0.9919260000
H      -1.6400930000    -5.2396650000    -1.6010440000
H      -2.0223030000    -6.1136240000    -0.1310190000
H      -2.9048570000    -6.4541470000    -1.5292540000
C      -0.0657550000    -5.9780460000     1.6676590000
H      -1.0145550000    -6.4479330000     1.9438680000
H       0.2129700000    -6.3741120000     0.6863940000
H       0.6635390000    -6.3559940000     2.3916000000
C      -5.7737440000    -5.8239040000    -0.9708800000
H      -6.6150990000    -5.9319910000    -1.6587410000
H      -5.4346050000    -6.8305420000    -0.7099930000
H      -6.1710570000    -5.3802220000    -0.0531890000
C      -3.9628580000    -4.6110690000    -3.6917460000
H      -4.1106630000    -5.5843440000    -4.1692770000
H      -4.6303930000    -3.9074550000    -4.1925160000
H      -2.9385720000    -4.2989660000    -3.9057420000
C      -7.1014520000    -2.9111550000    -1.7146610000
H      -6.5855190000    -3.1213940000    -2.6588180000
H      -7.7391090000    -3.7676730000    -1.4923300000
H      -7.7599880000    -2.0603660000    -1.9211270000
C      -6.3123220000    -2.6244150000     1.6466570000
H      -7.2211970000    -2.0580040000     1.8713980000
H      -6.5030510000    -3.6629700000     1.9245880000
H      -5.5256820000    -2.2445840000     2.3003420000
Al      2.7923700000     5.0173890000    -1.4645950000
Al     -3.8201830000     5.1193150000    -0.8042180000
C       3.5484740000     6.7632370000    -1.0066410000
H       4.3339830000     6.6831240000    -0.2501040000
H       3.9865620000     7.2485650000    -1.8831310000
H       2.7892660000     7.4461350000    -0.6155280000
C       1.3788780000     4.8029240000    -2.8009170000
H       1.5851350000     4.0550100000    -3.5688310000
H       0.4506490000     4.5059770000    -2.3020770000
H       1.1845680000     5.7553410000    -3.3003760000
C      -4.0376500000     6.8995720000    -0.0199850000
H      -5.0902000000     7.1932030000    -0.0719460000
H      -3.7522270000     6.9444020000     1.0362980000
H      -3.4621340000     7.6617560000    -0.5457190000
C      -3.6745250000     4.7213000000    -2.7021620000
H      -3.8329930000     3.6696850000    -2.9416300000
H      -4.4032110000     5.3025870000    -3.2738030000
H      -2.6837170000     4.9967050000    -3.0764180000
Al     -1.2223170000     5.2032850000     0.9918050000
C      -1.4904450000     5.3920790000     2.9134110000
H      -2.3917040000     5.9605210000     3.1569340000
H      -1.5705890000     4.4203480000     3.4076340000
H      -0.6473540000     5.9180100000     3.3692610000
C      -0.8364350000     6.6506750000    -0.2754440000
H      -1.1821020000     6.4579460000    -1.2970870000
H      -1.2185520000     7.6267060000     0.0243160000
H       0.2549360000     6.7379820000    -0.3453730000
187
n16m7_α_o4b E(M06-2X) = -8258.926534
Al     -4.2935430000     2.8496440000     1.1005870000
Al     -6.5990620000    -1.9736270000    -0.0385120000
Al     -5.5882030000     0.5135070000    -0.6931500000
Al     -1.5298760000     2.6038410000    -0.2939460000
Al     -3.5566170000    -5.1138340000    -1.9972240000
Al     -0.7723370000    -1.8965880000    -0.1585120000
Al     -2.5750360000    -4.4212770000     0.3882610000
Al      2.3689350000     0.9690550000    -0.4063130000
Al     -0.0635570000     0.7114760000     1.7345410000
Al      3.8413870000    -1.6988070000    -1.0150450000
Al      1.8694370000    -1.5699360000     1.4042590000
Al     -3.5879070000    -1.8881790000    -1.4140820000
Al      5.9643360000    -2.8056200000     0.3077790000
Al     -2.9507980000     0.0783120000     0.9417250000
Al      0.1726840000    -4.0729820000     1.8668840000
Al      1.2491580000     3.4238820000     1.0948810000
Al      4.1807010000     3.4486810000    -0.2555290000
Al      3.0040530000    -4.4117030000     0.4599730000
Al      5.4172860000     0.6402280000     0.5155790000
Al      6.7623970000    -0.1657970000    -1.6759840000
O      -5.0970000000    -1.2216010000    -0.6978740000
O      -1.0851210000    -3.4737540000     0.6410930000
O      -1.5843040000     1.2778430000     0.9071040000
O       5.5058790000    -0.9372380000    -0.4949060000
O       4.1953300000    -3.0712050000     0.0427910000
O      -2.4065580000    -1.1061220000    -0.2843940000
O       0.1804570000    -0.9324190000     1.0514120000
O      -4.2448980000     1.2218780000     0.3272680000
O       1.6723070000    -3.3036060000     1.1168450000
O      -0.3799900000     3.7724920000     0.4347070000
O       2.7171100000    -0.7476960000    -0.0024930000
O      -3.4973610000    -3.6015120000    -0.9494910000
O       1.2710070000     1.6175560000     0.8801750000
O       4.0586010000     1.6440650000    -0.1382950000
O      -2.9232900000     3.8120990000     0.2470120000
O       2.4377580000     3.9271910000    -0.1309580000
C      -0.1744730000     1.0215240000     3.6512480000
H      -0.8072080000     1.8906810000     3.8580530000
H       0.7994670000     1.2058810000     4.1078520000
H      -0.6236870000     0.1685840000     4.1671260000
C       1.7539660000     1.2779830000    -2.2303140000
H       2.5882430000     1.4070310000    -2.9258810000
H       1.1320250000     2.1729840000    -2.3058410000
H       1.1641570000     0.4368430000    -2.6018460000
C      -1.7073910000     1.9931450000    -2.1212240000
H      -1.0811500000     1.1138100000    -2.2886260000
H      -1.4832090000     2.7254580000    -2.8974410000
H      -2.7459010000     1.6712070000    -2.2553520000
C       4.4290400000     4.0108380000    -2.2126420000
H       5.4997880000     3.7602130000    -2.1755580000
H       4.4681450000     5.0072610000    -2.6725030000
H       3.9990180000     3.3221660000    -2.9431160000
C       5.3748790000     4.2674640000     1.0609950000
H       5.6760020000     3.5988340000     1.8720030000
H       4.8490920000     5.1054980000     1.5281660000
H       6.2859620000     4.6772320000     0.6168470000
C      -3.2629280000    -0.7655520000     2.6629420000
H      -2.4322260000    -1.4368720000     2.9095960000
H      -4.1595530000    -1.3912400000     2.6165190000
H      -3.3854790000    -0.0713680000     3.4963450000
C      -0.0264290000    -2.0618190000    -1.9552730000
H      -0.3546120000    -3.0054960000    -2.4039360000
H       1.0649540000    -2.0747020000    -1.9689870000
H      -0.3551820000    -1.2611760000    -2.6231110000
C       2.3537940000    -5.1864380000    -1.2353850000
H       3.1460970000    -5.2307140000    -1.9895790000
H       1.5382570000    -4.5891380000    -1.6591100000
H       1.9754120000    -6.2049090000    -1.1151060000
C      -5.8473510000     1.3543340000    -2.4340370000
H      -4.9621920000     1.3019260000    -3.0721930000
H      -6.1570280000     2.4009160000    -2.3904880000
H      -6.6407510000     0.8099600000    -2.9563420000
C      -3.3830740000    -1.4903030000    -3.3091240000
H      -4.2858760000    -1.7361610000    -3.8756770000
H      -2.5560500000    -2.0501000000    -3.7512200000
H      -3.1768090000    -0.4289630000    -3.4733020000
C      -0.2087400000    -3.2234610000     3.6050200000
H      -0.3036970000    -2.1351840000     3.5490270000
H       0.5638900000    -3.4421430000     4.3480310000
H      -1.1543630000    -3.6016880000     4.0076400000
C       7.1575040000     1.4863690000    -0.2685380000
H       7.5325420000     1.8853060000    -1.2200690000
H       8.0265930000     1.1315750000     0.2905440000
H       6.8469710000     2.4072130000     0.2413970000
C       2.5690140000    -0.9744790000     3.1211550000
H       2.8582570000     0.0790390000     3.1477310000
H       3.4555260000    -1.5629700000     3.3762480000
H       1.8400520000    -1.1413570000     3.9170990000
C      -3.4626470000    -4.8679560000     2.0655460000
H      -2.8278260000    -5.5315290000     2.6607150000
H      -4.4166620000    -5.3807780000     1.9210960000
H      -3.6444680000    -3.9802730000     2.6772600000
C       3.8826540000    -5.4593490000     1.8776750000
H       4.9554790000    -5.5765740000     1.6831750000
H       3.4744920000    -6.4670510000     1.9808020000
H       3.7913490000    -4.9702240000     2.8531060000
C       3.6046610000    -1.9072740000    -2.9261670000
H       3.2050620000    -1.0197310000    -3.4199970000
H       2.9212190000    -2.7369260000    -3.1228800000
H       4.5553900000    -2.1577330000    -3.4042990000
C      -4.2860840000     2.8349030000     3.0373520000
H      -4.4012870000     3.8313280000     3.4678780000
H      -3.3485450000     2.4205750000     3.4180410000
H      -5.0933180000     2.2057570000     3.4224160000
C       5.5832350000     0.6217650000     2.4490280000
H       6.6230250000     0.7914990000     2.7416250000
H       5.2631210000    -0.3072430000     2.9147890000
H       4.9834550000     1.4265500000     2.8827460000
C       5.8226860000     0.6191010000    -3.2019290000
H       5.6672190000    -0.0812310000    -4.0241410000
H       6.3769200000     1.4721720000    -3.6048780000
H       4.8364540000     0.9868780000    -2.9018770000
C       8.5297880000    -0.9882760000    -1.6783920000
H       8.8052650000    -1.3865750000    -0.6980850000
H       9.2766320000    -0.2331440000    -1.9420770000
H       8.6208930000    -1.8029880000    -2.3976080000
C       1.6040830000     4.1196870000     2.8752210000
H       1.6852300000     5.2107040000     2.8701290000
H       2.5574800000     3.7338360000     3.2494320000
H       0.8377440000     3.8490080000     3.6039800000
C      -5.9082580000     3.8140610000     0.2685400000
H      -6.5221870000     2.9172110000     0.4271570000
H      -6.2698070000     4.5523860000     0.9860530000
H      -6.2663150000     4.1306790000    -0.7208080000
C      -7.2797310000     0.3473680000     0.4434440000
H      -7.0445870000     0.6404750000     1.4717220000
H      -7.8923790000     1.1410450000    -0.0000110000
H      -8.0286210000    -0.4508770000     0.5545660000
C      -2.0360870000    -6.0968100000    -0.7469760000
H      -1.0409130000    -5.8845510000    -1.1485030000
H      -1.8860970000    -6.6395840000     0.1942330000
H      -2.4522880000    -6.8972830000    -1.3739880000
C       0.3243910000    -6.0375770000     1.8121910000
H      -0.5954330000    -6.5273150000     2.1474900000
H       0.5809120000    -6.4556550000     0.8355680000
H       1.1028770000    -6.3526030000     2.5135770000
C      -6.5397790000    -2.6760310000     1.7750230000
H      -5.7030760000    -3.3652350000     1.9071240000
H      -6.4327620000    -1.8893120000     2.5253390000
H      -7.4532450000    -3.2294880000     2.0056250000
C      -7.8075590000    -2.5332420000    -1.4633350000
H      -7.4517480000    -3.4563120000    -1.9294510000
H      -8.8194980000    -2.7299420000    -1.1020840000
H      -7.8747650000    -1.7809350000    -2.2538160000
C      -5.2736920000    -6.0284440000    -1.7408430000
H      -6.0505930000    -5.6146380000    -2.3897930000
H      -5.2133070000    -7.0957840000    -1.9699660000
H      -5.6319810000    -5.9387790000    -0.7107160000
C      -2.6826280000    -4.9531240000    -3.7398350000
H      -2.5307640000    -5.9416740000    -4.1827930000
H      -3.2855210000    -4.3767910000    -4.4461380000
H      -1.7032180000    -4.4721000000    -3.6812020000
C       6.9147720000    -3.7773960000    -1.1028890000
H       8.0021730000    -3.7522880000    -1.0275630000
H       6.6057820000    -4.8265350000    -1.0373030000
H       6.6429880000    -3.4457870000    -2.1106240000
C       6.6360440000    -2.5952020000     2.1276000000
H       5.8346710000    -2.5202390000     2.8653590000
H       7.2320150000    -3.4746670000     2.3861990000
H       7.2828340000    -1.7224750000     2.2519340000
Al     -4.1745500000     4.8409160000    -0.7482210000
Al      2.4631810000     5.0850510000    -1.5328960000
C       3.0583060000     6.8575230000    -0.9553660000
H       3.2561020000     7.5201490000    -1.8018070000
H       2.3057000000     7.3534010000    -0.3355790000
H       3.9737550000     6.8036460000    -0.3593240000
C       1.1522620000     4.7810660000    -2.9462740000
H       1.4539470000     4.0336840000    -3.6822330000
H       0.2141440000     4.4353950000    -2.4991860000
H       0.9340880000     5.7107150000    -3.4767570000
C      -4.5170490000     6.5724310000     0.0952190000
H      -5.5894180000     6.7869450000     0.0748660000
H      -4.2092920000     6.6105360000     1.1453320000
H      -4.0139200000     7.3903700000    -0.4211430000
C      -4.0686230000     4.5073420000    -2.6598660000
H      -4.9150570000     4.9637610000    -3.1804950000
H      -3.1619820000     4.9645560000    -3.0678820000
H      -4.0472770000     3.4518620000    -2.9273470000
Al     -1.5480680000     5.0726990000     0.9656390000
C      -1.7753270000     5.2636770000     2.8918620000
H      -0.9618250000     5.8590710000     3.3149950000
H      -2.7092490000     5.7658490000     3.1567210000
H      -1.7653410000     4.2972860000     3.4022060000
C      -1.3119360000     6.5304670000    -0.3268950000
H      -1.6840210000     6.3105510000    -1.3337140000
H      -1.7421670000     7.4830100000    -0.0169630000
H      -0.2323260000     6.6866330000    -0.4427270000
187
n16m7_α_2o4 E(M06-2X) = -8258.940254
Al     -4.1225320000     3.1496020000     1.0835470000
Al     -5.9209780000    -2.4480590000    -0.2193610000
Al     -5.6904780000     0.8569960000    -0.4973060000
Al     -1.3698800000     2.7203890000    -0.2856950000
Al     -4.3129440000    -4.7896160000    -1.8130710000
Al     -0.8682580000    -1.7755760000    -0.1933490000
Al     -2.9481070000    -4.1403210000     0.3888140000
Al      2.4357100000     0.8588730000    -0.4072060000
Al      0.0005950000     0.7437660000     1.7390770000
Al      3.7384940000    -1.8909670000    -1.0268230000
Al      1.7649610000    -1.6823700000     1.3691490000
Al     -3.6687800000    -1.4775650000    -1.4504320000
Al      5.7561430000    -3.1528450000     0.3136500000
Al     -2.9402950000     0.3168250000     0.9502880000
Al     -0.1378680000    -4.0717760000     1.7507400000
Al      1.4629090000     3.3740220000     1.0907040000
Al      4.4031560000     3.2094230000    -0.2426290000
Al      2.6886360000    -4.5637420000     0.3783730000
Al      5.4409670000     0.3208200000     0.5427310000
Al      6.7715580000    -0.5627520000    -1.6276470000
O      -5.1390660000    -0.8581990000    -0.6578250000
O      -1.3881550000    -3.3216250000     0.5697870000
O      -1.4821370000     1.4069510000     0.9303170000
O       5.4420900000    -1.2575930000    -0.4757490000
O       3.9720820000    -3.2921340000     0.0308810000
O      -2.4363770000    -0.8796670000    -0.3081710000
O       0.1327310000    -0.9087170000     1.0327710000
O      -4.1406520000     1.5210990000     0.3306250000
O       1.3983780000    -3.3801080000     1.0056120000
O      -0.1373990000     3.8151290000     0.4256440000
O       2.6680460000    -0.8820700000    -0.0130820000
O      -4.1153320000    -3.1919860000    -0.7631040000
O       1.3862120000     1.5659150000     0.8839380000
O       4.1663380000     1.4131900000    -0.1331740000
O      -2.6721980000     4.0165130000     0.2352930000
O       2.6903380000     3.7924850000    -0.1311230000
C      -0.0168350000     1.0090480000     3.6667420000
H      -0.6848350000     1.8330220000     3.9366160000
H       0.9745840000     1.2468600000     4.0573310000
H      -0.3692220000     0.1204840000     4.1963510000
C       1.8455130000     1.2021020000    -2.2333630000
H       2.6887440000     1.2983440000    -2.9236790000
H       1.2627840000     2.1229140000    -2.3080170000
H       1.2214150000     0.3897390000    -2.6128410000
C      -1.5638100000     2.0874620000    -2.1055320000
H      -1.0102770000     1.1549700000    -2.2412080000
H      -1.2611050000     2.7803270000    -2.8911980000
H      -2.6246470000     1.8577710000    -2.2546130000
C       4.7084550000     3.7609240000    -2.1902630000
H       5.7732120000     3.4876990000    -2.1558480000
H       4.7683380000     4.7554270000    -2.6530590000
H       4.2572290000     3.0842410000    -2.9190260000
C       5.6272050000     3.9360840000     1.1009150000
H       5.8593100000     3.2462440000     1.9171220000
H       5.1547540000     4.8101810000     1.5590260000
H       6.5759470000     4.2779100000     0.6787450000
C      -3.2965390000    -0.5044000000     2.6807880000
H      -3.0355160000    -1.5678950000     2.6916700000
H      -4.3541760000    -0.4207600000     2.9450390000
H      -2.7304690000    -0.0296420000     3.4868210000
C      -0.1469810000    -2.0252030000    -1.9920600000
H      -0.5591140000    -2.9341460000    -2.4449300000
H       0.9378730000    -2.1466270000    -1.9966840000
H      -0.3884460000    -1.1986160000    -2.6650370000
C       2.0670550000    -5.2787710000    -1.3540190000
H       2.8801090000    -5.3148690000    -2.0863080000
H       1.2735990000    -4.6576350000    -1.7847140000
H       1.6711220000    -6.2942170000    -1.2723440000
C      -5.8695730000     1.6406620000    -2.2920250000
H      -6.1121980000     2.7057060000    -2.3168180000
H      -6.6743590000     1.1238120000    -2.8250790000
H      -4.9649210000     1.5021720000    -2.8937430000
C      -3.3658510000    -1.2627240000    -3.3491410000
H      -4.2956480000    -1.3784350000    -3.9105880000
H      -2.6359030000    -1.9611450000    -3.7583940000
H      -2.9907830000    -0.2524550000    -3.5367020000
C      -0.4862170000    -3.2540580000     3.5068580000
H      -0.5904610000    -2.1658990000     3.4488240000
H       0.2962900000    -3.4714790000     4.2391060000
H      -1.4251770000    -3.6357660000     3.9212470000
C       7.2498030000     1.0473710000    -0.2018810000
H       7.6708060000     1.4272170000    -1.1419000000
H       8.0809960000     0.6318750000     0.3727750000
H       6.9896600000     1.9838490000     0.3079960000
C       2.4906630000    -1.2282080000     3.1149000000
H       2.8460350000    -0.1982570000     3.1927110000
H       3.3330040000    -1.8843740000     3.3529490000
H       1.7387770000    -1.3799530000     3.8925210000
C      -3.7403980000    -4.7934630000     2.0370710000
H      -3.0415670000    -5.4669220000     2.5408550000
H      -4.6618430000    -5.3524590000     1.8609590000
H      -3.9705740000    -3.9892210000     2.7379780000
C       3.4306690000    -5.6821090000     1.8203880000
H       4.5172320000    -5.7922910000     1.7231950000
H       3.0159650000    -6.6923510000     1.8349720000
H       3.2486130000    -5.2419250000     2.8064620000
C       3.5048570000    -2.0680430000    -2.9413560000
H       3.1736760000    -1.1496510000    -3.4291510000
H       2.7677780000    -2.8460380000    -3.1541800000
H       4.4405710000    -2.3791050000    -3.4132200000
C      -4.1332030000     3.1498300000     3.0209970000
H      -4.1220960000     4.1511700000     3.4544240000
H      -3.2654030000     2.6121560000     3.4144520000
H      -5.0234540000     2.6320380000     3.3888820000
C       5.5617800000     0.2718600000     2.4786290000
H       6.6007650000     0.3949240000     2.7964930000
H       5.1937650000    -0.6493700000     2.9244330000
H       4.9863030000     1.0957120000     2.9096000000
C       5.9126580000     0.2864320000    -3.1670960000
H       5.7376970000    -0.3979660000    -3.9988870000
H       6.5242790000     1.1089590000    -3.5499740000
H       4.9420580000     0.7088060000    -2.8883480000
C       8.4756720000    -1.5088240000    -1.6001030000
H       8.6991950000    -1.9350210000    -0.6181700000
H       9.2807370000    -0.8069380000    -1.8380880000
H       8.5253210000    -2.3211050000    -2.3261180000
C       1.8514430000     4.0504110000     2.8714890000
H       1.9959290000     5.1348650000     2.8634190000
H       2.7769520000     3.6103280000     3.2554230000
H       1.0631470000     3.8293480000     3.5937830000
C      -5.6459940000     4.2357170000     0.2297600000
H      -6.3065250000     3.3743880000     0.3969470000
H      -5.9578150000     5.0017850000     0.9414710000
H      -5.9972290000     4.5561850000    -0.7609640000
C      -7.1695230000     0.8521810000     0.8101860000
H      -6.8133920000     0.5777560000     1.8091310000
H      -7.7339490000     1.7825640000     0.9106420000
H      -7.9054250000     0.0907500000     0.5260170000
C      -2.4764480000    -5.6159700000    -1.0196160000
H      -1.5909210000    -5.2476120000    -1.5442490000
H      -2.1096790000    -6.1874590000    -0.1566880000
H      -2.8823090000    -6.4277170000    -1.6375750000
C      -0.1040770000    -6.0355860000     1.5755090000
H      -1.0484280000    -6.5093620000     1.8594750000
H       0.1581830000    -6.3944680000     0.5764680000
H       0.6465880000    -6.4341370000     2.2646840000
C      -5.7675380000    -5.8485810000    -1.0294050000
H      -6.6095120000    -5.9396590000    -1.7189320000
H      -5.4266760000    -6.8612060000    -0.7950780000
H      -6.1640650000    -5.4297820000    -0.0995770000
C      -3.9555720000    -4.5714760000    -3.7178810000
H      -4.1306400000    -5.5283600000    -4.2188920000
H      -4.6018360000    -3.8365910000    -4.2010620000
H      -2.9219290000    -4.2849850000    -3.9237760000
C       6.6427410000    -4.1800740000    -1.0994950000
H       7.7279840000    -4.2387490000    -1.0116900000
H       6.2545080000    -5.2035180000    -1.0511440000
H       6.4101160000    -3.8168910000    -2.1062750000
C       6.4275590000    -3.0112780000     2.1401330000
H       5.6283040000    -2.9045420000     2.8762680000
H       6.9744340000    -3.9253840000     2.3867580000
H       7.1199650000    -2.1769840000     2.2816940000
C      -7.1273710000    -2.9283070000    -1.6911810000
H      -6.6136950000    -3.1169460000    -2.6411900000
H      -7.7572840000    -3.7940110000    -1.4827330000
H      -7.7932320000    -2.0785830000    -1.8775980000
C      -6.3228320000    -2.6819000000     1.6719820000
H      -7.2259360000    -2.1099150000     1.9063270000
H      -6.5195440000    -3.7210000000     1.9429960000
H      -5.5292950000    -2.3131510000     2.3239570000
Al      2.7861820000     4.9566800000    -1.5231140000
Al     -3.8705400000     5.0956830000    -0.7867730000
C       3.4894220000     6.6843870000    -0.9337780000
H       3.7251450000     7.3410070000    -1.7750610000
H       2.7699490000     7.2194050000    -0.3073870000
H       4.4012690000     6.5690010000    -0.3408650000
C       1.4854030000     4.7227660000    -2.9575520000
H       1.7555500000     3.9522250000    -3.6817460000
H       0.5200010000     4.4386400000    -2.5254300000
H       1.3339470000     5.6594920000    -3.4985620000
C      -4.0587780000     6.8815390000    -0.0064740000
H      -5.1115750000     7.1779630000    -0.0316520000
H      -3.7455690000     6.9327660000     1.0415910000
H      -3.4963530000     7.6392920000    -0.5524160000
C      -3.7704610000     4.6955000000    -2.6874620000
H      -3.9448400000     3.6458300000    -2.9238580000
H      -4.5079630000     5.2837170000    -3.2405640000
H      -2.7872860000     4.9625950000    -3.0864550000
Al     -1.2290940000     5.1944100000     0.9378280000
C      -1.4504020000     5.4080550000     2.8627860000
H      -0.6019900000     5.9458130000     3.2939840000
H      -2.3505540000     5.9724930000     3.1193300000
H      -1.5133600000     4.4420080000     3.3707600000
C      -0.8667990000     6.6193370000    -0.3621530000
H      -1.2432300000     6.4104610000    -1.3697340000
H      -1.2361670000     7.6025800000    -0.0701690000
H       0.2222960000     6.7014020000    -0.4648330000
187
n16m7_β_o3 E(M06-2X) = -8258.921257
O       4.0353810000    -3.5200080000     0.0064520000
O       1.2451700000    -3.5122970000     0.0085750000
Al      2.6240270000    -4.2858130000    -0.8551190000
Al      0.2402120000    -4.0661070000     1.4573230000
O      -1.3962080000    -3.4160740000     0.8515000000
Al     -2.3824530000    -4.4748220000    -0.2197490000
O      -3.8587560000    -3.4670680000    -0.4692190000
Al      3.9923920000    -1.8333220000     0.5661980000
Al      3.8000170000     3.0138500000     0.9951980000
Al      0.9302610000    -1.8234330000    -0.5237310000
Al      1.0227990000     3.1289060000    -0.7174980000
O       5.2806190000    -0.9618540000    -0.3412350000
O       2.5478370000    -1.0466410000    -0.2177390000
O       2.4886610000     4.0558140000     0.1195240000
O      -0.1049730000    -0.9760330000     0.6770030000
O      -0.0181110000     3.8701900000     0.5412380000
O       4.0644870000     1.5344820000    -0.0038530000
O       1.2961350000     1.4353110000    -0.2200990000
Al      5.7290120000     0.7614450000    -0.0193420000
Al      2.7678410000     0.6028220000    -0.8991730000
Al      0.2178600000     0.7257510000     1.0934970000
Al     -1.7145920000    -1.6734760000     1.1683770000
Al     -1.5147030000     3.2361750000     1.3146870000
O      -2.7527800000    -0.9273550000    -0.1316980000
O      -2.9167210000     3.8508490000     0.4013200000
O      -1.3910350000     1.5031770000     0.7584050000
Al     -2.6578120000     0.8635120000    -0.3718460000
Al     -3.9487480000    -1.8376920000    -1.1636200000
Al     -4.5960000000     3.1734900000     0.4216150000
O      -5.4627900000    -1.0575090000    -0.6208980000
O      -4.2775990000     1.4084400000     0.2612540000
Al     -5.5709480000     0.2021950000     0.6716410000
Al      3.8512140000     5.0721040000    -0.7523590000
Al      1.1173520000     5.2171040000     1.0482180000
Al     -3.2959140000     5.1656680000    -0.8043180000
Al     -6.9530610000    -0.5505620000    -1.5264510000
Al     -5.0222520000    -4.6075810000     0.3371200000
Al      4.6220150000    -5.0751430000     0.7523520000
Al      6.4597300000    -1.3287650000    -1.6514640000
C       0.9267060000     3.4827760000    -2.6184170000
H       0.9541100000     4.5503610000    -2.8465460000
H       1.7658770000     3.0118810000    -3.1338060000
H       0.0078120000     3.0813760000    -3.0506700000
C      -1.6925690000     3.5616150000     3.2245150000
H      -0.9366270000     3.0599660000     3.8301930000
H      -1.6438140000     4.6302750000     3.4539220000
H      -2.6697450000     3.2106930000     3.5715590000
C      -2.3905780000     1.5194890000    -2.1905420000
H      -2.0566300000     2.5613000000    -2.1519570000
H      -1.6468580000     0.9550210000    -2.7572990000
H      -3.3159640000     1.5067540000    -2.7734300000
C       2.9920790000     0.5716650000    -2.8357340000
H       2.0333570000     0.6486010000    -3.3529780000
H       3.6450490000     1.3423920000    -3.2482680000
H       3.4181840000    -0.3976940000    -3.1119760000
C       0.9118100000     1.0719900000     2.8734680000
H       1.1420920000     2.1260540000     3.0451870000
H       0.1853860000     0.7699980000     3.6321360000
H       1.8269640000     0.5009860000     3.0560000000
C       0.1496390000    -1.4825080000    -2.2783910000
H       0.6142110000    -1.9818410000    -3.1284980000
H      -0.9083790000    -1.7665000000    -2.2620020000
H       0.1640460000    -0.4060750000    -2.4786270000
C      -2.2392410000    -1.1281230000     2.9645060000
H      -2.9398460000    -1.8257690000     3.4291300000
H      -1.3630070000    -1.0805420000     3.6152460000
H      -2.7128600000    -0.1416190000     2.9718440000
C      -3.7117660000    -1.7998320000    -3.0984640000
H      -2.9063250000    -2.4660160000    -3.4192940000
H      -4.6226470000    -2.1487990000    -3.5962310000
H      -3.4906490000    -0.8057210000    -3.4921770000
C       4.1668500000    -1.4967470000     2.4762880000
H       4.1603650000    -0.4188780000     2.6730160000
H       3.3591670000    -1.9389460000     3.0632790000
H       5.1113470000    -1.8810750000     2.8713020000
C      -5.1924480000     4.0168770000    -1.3701550000
H      -6.1259590000     4.5414030000    -1.1555280000
H      -4.7663100000     4.5327590000    -2.2439430000
H      -5.4472000000     3.0500160000    -1.8254640000
C      -5.8020500000     3.5857420000     1.9024900000
H      -5.3992130000     4.4157860000     2.4894970000
H      -6.7904840000     3.8931500000     1.5516540000
H      -5.9435040000     2.7497800000     2.5922820000
C      -7.3311970000     1.1038810000    -0.0109840000
H      -7.5560620000     1.4110090000     1.0188510000
H      -7.1648820000     2.0243570000    -0.5759070000
H      -8.3175130000     0.7321040000    -0.3233350000
C      -5.6625810000    -0.3439940000     2.5354390000
H      -6.6799970000    -0.6355130000     2.8106290000
H      -5.0200470000    -1.2011640000     2.7373550000
H      -5.3531800000     0.4559790000     3.2126680000
C      -6.5547510000     0.5150530000    -3.1197660000
H      -6.4991370000    -0.0989210000    -4.0219520000
H      -7.3044480000     1.2899440000    -3.3019010000
H      -5.5845490000     1.0105660000    -3.0153860000
C      -8.3968290000    -1.8597400000    -1.3755820000
H      -8.4810380000    -2.2499890000    -0.3573750000
H      -9.3698930000    -1.4457190000    -1.6520690000
H      -8.2219460000    -2.7156960000    -2.0332490000
C      -6.0812510000    -5.6519740000    -0.9315100000
H      -6.4740990000    -6.5659880000    -0.4785240000
H      -6.9422110000    -5.0854890000    -1.2963530000
H      -5.4910220000    -5.9442450000    -1.8040230000
C      -5.6890920000    -3.9486790000     2.0526710000
H      -6.2382110000    -4.7208780000     2.5983170000
H      -4.8804060000    -3.6018640000     2.7025660000
H      -6.3731930000    -3.1069130000     1.9157740000
C      -3.3050830000    -6.0270270000     0.7816940000
H      -4.1153800000    -6.2017680000     1.5032330000
H      -3.3239030000    -6.8755530000     0.0943320000
H      -2.4314630000    -6.1636950000     1.4310590000
C      -1.3613120000    -5.0749480000    -1.7724810000
H      -0.5632920000    -5.7677580000    -1.4886890000
H      -1.9858880000    -5.5806110000    -2.5125550000
H      -0.8816660000    -4.2254120000    -2.2688640000
C       0.2045000000    -6.0329800000     1.6184700000
H      -0.4295440000    -6.3111020000     2.4666820000
H      -0.1353360000    -6.6106920000     0.7546470000
H       1.2057140000    -6.3945160000     1.8732100000
C       0.7176080000    -3.0784140000     3.0942990000
H      -0.0968360000    -3.1476890000     3.8228040000
H       1.5989460000    -3.5051760000     3.5803530000
H       0.9184650000    -2.0144040000     2.9390030000
C       2.9939240000    -6.2381620000    -0.3513900000
H       3.2141350000    -6.8182320000     0.5535710000
H       1.9264780000    -6.4680630000    -0.4817780000
H       3.5153570000    -6.7172710000    -1.1824900000
C       2.5690240000    -4.0535100000    -2.7894600000
H       3.3868500000    -4.5987570000    -3.2684420000
H       1.6315380000    -4.4140180000    -3.2205330000
H       2.6702560000    -3.0032180000    -3.0762560000
C       4.2060070000    -5.1927410000     2.6575520000
H       4.3570620000    -6.2013630000     3.0513730000
H       4.8221750000    -4.5175950000     3.2568780000
H       3.1638690000    -4.9205320000     2.8470300000
C       6.2215750000    -5.7895140000    -0.1145890000
H       7.1374740000    -5.3810170000     0.3200340000
H       6.2837370000    -6.8764030000    -0.0160220000
H       6.2343870000    -5.5569760000    -1.1832070000
C       6.7449240000     1.0931410000     1.6223040000
H       7.1588250000     0.1361930000     1.9551260000
H       7.5935880000     1.7668030000     1.4760090000
H       6.1558590000     1.4765320000     2.4587370000
C       6.6468100000     1.1453370000    -1.7875740000
H       7.0914060000     2.1147750000    -1.5262650000
H       7.5094210000     0.6278160000    -2.2311460000
H       5.9393440000     1.3405420000    -2.5970960000
C       5.4153880000     4.2617410000     0.5416520000
H       6.0326140000     3.4162730000     0.8732050000
H       5.9874530000     4.6123900000    -0.3272370000
H       5.5244510000     5.0163770000     1.3236050000
C       3.8034530000     2.8352300000     2.9304400000
H       2.9752370000     3.3250950000     3.4365640000
H       3.8009920000     1.7887240000     3.2387410000
H       4.7258640000     3.2852610000     3.3103520000
C       3.9359420000     6.9333510000    -0.1667890000
H       4.9798090000     7.2600500000    -0.2094190000
H       3.3586360000     7.6078850000    -0.7996390000
H       3.6001440000     7.0821240000     0.8637040000
C       4.2008100000     4.4029650000    -2.5500640000
H       3.4738310000     4.7275120000    -3.2955180000
H       5.1850120000     4.7436870000    -2.8856960000
H       4.2187500000     3.3096420000    -2.5609050000
C       1.4630290000     5.4394710000     2.9545420000
H       2.5157510000     5.6334960000     3.1768470000
H       0.8996120000     6.3069870000     3.3102300000
H       1.1472070000     4.5830690000     3.5537760000
C       0.7172870000     6.7179210000    -0.1500840000
H      -0.3672580000     6.8781620000    -0.1435290000
H       1.1826480000     7.6551990000     0.1574100000
H       0.9884240000     6.5460140000    -1.1973250000
C      -4.0708150000     6.7378330000     0.0678650000
H      -4.5973660000     7.3761120000    -0.6466580000
H      -4.7824360000     6.4686910000     0.8530200000
H      -3.2978570000     7.3566330000     0.5331080000
C      -2.0790770000     5.3197130000    -2.3253840000
H      -2.1554410000     6.3153870000    -2.7703620000
H      -1.0478690000     5.2065400000    -1.9827410000
H      -2.2377160000     4.5869870000    -3.1190870000
C       5.7808260000    -1.7801140000    -3.4191600000
H       6.5294760000    -2.3427490000    -3.9815260000
H       4.8871610000    -2.4056990000    -3.3511370000
H       5.5162030000    -0.8996460000    -4.0082290000
C       8.1968770000    -1.8659970000    -0.9417020000
H       8.9885310000    -1.7910610000    -1.6910590000
H       8.4935690000    -1.2580440000    -0.0828900000
H       8.1745390000    -2.9066850000    -0.6062790000
187
n16m7_β_o4a E(M06-2X) = -8258.934247
O       4.4923980000    -3.0090460000    -0.1943090000
O       1.6397350000    -3.2868430000     0.0264880000
Al      3.0067450000    -3.8917060000    -0.9675710000
Al      0.6371770000    -3.9679930000     1.4422930000
O      -1.0346850000    -3.4466020000     0.8112810000
Al     -1.9628250000    -4.5923600000    -0.2275840000
O      -3.5236440000    -3.7108070000    -0.4321960000
Al      4.0036460000    -1.3597380000     0.6076190000
Al      3.6255670000     3.2963660000     0.8878120000
Al      1.0237910000    -1.6791700000    -0.5387370000
Al      0.7812760000     3.2644940000    -0.7654500000
O       5.2621700000    -0.5659740000    -0.3899990000
O       2.5618600000    -0.7674300000    -0.2750430000
O       2.1972890000     4.2584880000     0.0680630000
O      -0.0212060000    -0.9115890000     0.6929540000
O      -0.2938080000     3.9116530000     0.5173030000
O       3.9247630000     1.8341150000    -0.1029860000
O       1.1552240000     1.5792320000    -0.3030400000
Al      5.6959770000     1.1951960000    -0.2732940000
Al      2.6877050000     0.8795800000    -1.0053180000
Al      0.1783790000     0.8245840000     1.0568480000
Al     -1.5567310000    -1.7528260000     1.1778810000
Al     -1.7376990000     3.1797940000     1.3014840000
O      -2.6565870000    -1.0883500000    -0.1139630000
O      -3.2006110000     3.6679620000     0.4045940000
O      -1.4982390000     1.4528680000     0.7553290000
Al     -2.7151410000     0.7062520000    -0.3583700000
Al     -3.7849840000    -2.0972930000    -1.1288070000
Al     -4.8201540000     2.8540420000     0.4371260000
O      -5.3517240000    -1.4512090000    -0.5621540000
O      -4.3656330000     1.1157210000     0.2921360000
Al     -5.5515080000    -0.1889810000     0.7192980000
Al      3.4752040000     5.3731410000    -0.8309620000
Al      0.7781570000     5.3123750000     1.0358620000
Al     -3.6944450000     4.9495890000    -0.7939860000
Al     -6.8936330000    -1.0748580000    -1.4506350000
Al     -4.5722010000    -4.9418300000     0.3987490000
Al      5.0457290000    -4.6322740000     0.6233790000
Al      6.0489640000    -2.0418040000    -1.0917180000
C       0.5980360000     3.5980330000    -2.6632720000
H       0.5754420000     4.6618300000    -2.9073950000
H       1.4292260000     3.1480300000    -3.2100260000
H      -0.3239710000     3.1561600000    -3.0466100000
C      -1.9176950000     3.5026890000     3.2114450000
H      -1.0853730000     3.1222480000     3.8049390000
H      -2.0127200000     4.5713560000     3.4256820000
H      -2.8286480000     3.0252310000     3.5865250000
C      -2.5336970000     1.3698560000    -2.1848020000
H      -2.3242220000     2.4439570000    -2.1527300000
H      -1.7302860000     0.8961470000    -2.7527880000
H      -3.4529840000     1.2450170000    -2.7638040000
C       2.9240630000     0.8089280000    -2.9360390000
H       2.0041030000     0.5508710000    -3.4648800000
H       3.3155700000     1.7253420000    -3.3793050000
H       3.6533990000     0.0198080000    -3.1504460000
C       0.8615010000     1.2392020000     2.8272240000
H       1.0949600000     2.2971500000     2.9700550000
H       0.1242030000     0.9620250000     3.5855490000
H       1.7710700000     0.6712640000     3.0412560000
C       0.1657140000    -1.4738580000    -2.2743950000
H       0.6419680000    -1.9617120000    -3.1240280000
H      -0.8692640000    -1.8261110000    -2.2221010000
H       0.1039350000    -0.4040970000    -2.5008750000
C      -2.1295040000    -1.2944930000     2.9820730000
H      -2.7348010000    -2.0716740000     3.4543790000
H      -1.2586130000    -1.1367760000     3.6226250000
H      -2.7199040000    -0.3734970000     2.9938120000
C      -3.5793740000    -2.0610880000    -3.0678830000
H      -2.7700750000    -2.7187870000    -3.3970500000
H      -4.4925550000    -2.4222090000    -3.5523410000
H      -3.3754410000    -1.0664350000    -3.4694180000
C       4.1400090000    -1.2075920000     2.5295800000
H       3.9871020000    -0.1610090000     2.8092830000
H       3.4284120000    -1.8102220000     3.0923950000
H       5.1493830000    -1.4753990000     2.8532750000
C      -5.4810510000     3.6167440000    -1.3649050000
H      -6.4609030000     4.0573570000    -1.1689480000
H      -5.0872830000     4.1656810000    -2.2341300000
H      -5.6405600000     2.6292850000    -1.8195600000
C      -6.0459440000     3.1753520000     1.9249550000
H      -5.6927700000     4.0206380000     2.5220390000
H      -7.0518800000     3.4268750000     1.5792630000
H      -6.1352370000     2.3242980000     2.6050850000
C      -7.3814310000     0.5645960000     0.0386440000
H      -7.6142110000     0.8708770000     1.0670440000
H      -7.2868180000     1.4858910000    -0.5413590000
H      -8.3429470000     0.1196620000    -0.2544820000
C      -5.5970480000    -0.7327390000     2.5856340000
H      -6.5872680000    -1.1078170000     2.8592520000
H      -4.8846660000    -1.5312390000     2.7938420000
H      -5.3598680000     0.0939990000     3.2599030000
C      -6.5998340000    -0.0113380000    -3.0676550000
H      -6.5375070000    -0.6310890000    -3.9653170000
H      -7.3948940000     0.7203590000    -3.2354940000
H      -5.6553360000     0.5370330000    -2.9965570000
C      -8.2226960000    -2.4954520000    -1.2567850000
H      -8.2628170000    -2.8718150000    -0.2306600000
H      -9.2297280000    -2.1677790000    -1.5274010000
H      -7.9864010000    -3.3465070000    -1.9015020000
C      -5.5595380000    -6.0806920000    -0.8447390000
H      -5.8593080000    -7.0244650000    -0.3818000000
H      -6.4752690000    -5.5948410000    -1.1919080000
H      -4.9642980000    -6.3222350000    -1.7292930000
C      -5.2457980000    -4.3350120000     2.1292470000
H      -5.7030280000    -5.1486720000     2.6985500000
H      -4.4547110000    -3.9048670000     2.7503450000
H      -6.0099540000    -3.5630840000     2.0046710000
C      -2.7208470000    -6.2135700000     0.7970060000
H      -3.4979450000    -6.4438670000     1.5394240000
H      -2.6976630000    -7.0623330000     0.1100280000
H      -1.8236370000    -6.2884400000     1.4233170000
C      -0.9182530000    -5.1141300000    -1.7945430000
H      -0.0570000000    -5.7301030000    -1.5169250000
H      -1.5055530000    -5.6865920000    -2.5162270000
H      -0.5288980000    -4.2326640000    -2.3131330000
C       0.7861250000    -5.9307920000     1.5750350000
H       0.1809240000    -6.2692810000     2.4223130000
H       0.5001990000    -6.5347860000     0.7100390000
H       1.8160620000    -6.1980060000     1.8318880000
C       0.9502010000    -2.9825700000     3.1176580000
H       0.0850090000    -3.1243070000     3.7741030000
H       1.8135850000    -3.3604360000     3.6709130000
H       1.0831460000    -1.9038630000     2.9960950000
C       3.4735500000    -5.8101220000    -0.4642370000
H       3.6985480000    -6.4090310000     0.4256780000
H       2.4045810000    -6.0377580000    -0.5918580000
H       3.9945440000    -6.2672080000    -1.3072040000
C       2.8516370000    -3.6532720000    -2.8862010000
H       3.6876260000    -4.1268980000    -3.4059780000
H       1.9256050000    -4.0947990000    -3.2635630000
H       2.8522510000    -2.5981940000    -3.1705160000
C       4.5901720000    -4.6319830000     2.5161960000
H       4.6477680000    -5.6422290000     2.9309310000
H       5.2554200000    -4.0003800000     3.1090060000
H       3.5728860000    -4.2686910000     2.6840790000
C       6.5812040000    -5.4681220000    -0.2451600000
H       7.5159570000    -5.2776770000     0.2828630000
H       6.4357660000    -6.5519210000    -0.2743760000
H       6.7161350000    -5.1359340000    -1.2789360000
C       7.6289960000    -2.4088740000     0.0133630000
H       8.2931470000    -3.1767230000    -0.3839290000
H       8.2077180000    -1.4804990000     0.0761800000
H       7.3898500000    -2.6797700000     1.0486410000
C       6.0024740000    -2.2719910000    -3.0271110000
H       6.8353900000    -1.7163240000    -3.4683080000
H       6.1303940000    -3.3169480000    -3.3223680000
H       5.0870050000    -1.9073220000    -3.4943020000
C       6.6227760000     1.4825190000     1.4475420000
H       7.3221010000     0.6496820000     1.5824600000
H       7.2214680000     2.3942020000     1.5212980000
H       5.9553580000     1.4588250000     2.3141520000
C       6.4490820000     1.8280670000    -1.9721290000
H       6.5426080000     2.9182830000    -1.9995020000
H       7.4502800000     1.4248710000    -2.1525100000
H       5.8266570000     1.5399270000    -2.8245130000
C       5.1260720000     4.6558280000     0.3784090000
H       5.8018640000     3.8297820000     0.6355350000
H       5.6389240000     5.0656280000    -0.5015520000
H       5.2324230000     5.3852150000     1.1840770000
C       3.7112850000     3.1304300000     2.8224370000
H       2.9796170000     3.7231100000     3.3680630000
H       3.6037370000     2.0951880000     3.1473360000
H       4.7048510000     3.4648130000     3.1363760000
C       3.4425930000     7.2284820000    -0.2162080000
H       4.4606910000     7.6259150000    -0.2782040000
H       2.8053010000     7.8723390000    -0.8228450000
H       3.1250300000     7.3384630000     0.8249750000
C       3.7933390000     4.7596890000    -2.6540270000
H       2.9956640000     4.9935600000    -3.3596230000
H       4.7093060000     5.2226310000    -3.0343420000
H       3.9576740000     3.6783080000    -2.6767710000
C       1.1072290000     5.5304290000     2.9451810000
H       2.1159320000     5.8932080000     3.1594960000
H       0.4128730000     6.2847690000     3.3271900000
H       0.9459600000     4.6213370000     3.5269600000
C       0.2524860000     6.8024160000    -0.1277240000
H      -0.8397370000     6.8909190000    -0.0908700000
H       0.6636030000     7.7638640000     0.1821100000
H       0.5079980000     6.6632840000    -1.1838350000
C      -4.6290330000     6.4313110000     0.0783060000
H      -5.2176400000     7.0115890000    -0.6372390000
H      -5.3102850000     6.0899720000     0.8622800000
H      -3.9244410000     7.1263570000     0.5443160000
C      -2.4968500000     5.2253450000    -2.3120790000
H      -2.6917290000     6.1980670000    -2.7714910000
H      -1.4607480000     5.2433750000    -1.9649400000
H      -2.5614850000     4.4690420000    -3.0966680000
187
n16m7_β_o4b E(M06-2X) = -8258.920698
O       3.9326400000    -3.6672060000     0.0250350000
O       1.1507640000    -3.5655330000    -0.1952680000
Al      2.5698180000    -4.3377580000    -0.9841320000
Al      0.0762190000    -4.1767930000     1.1907870000
O      -1.5121090000    -3.4036100000     0.6513040000
Al     -2.6816670000    -4.5047420000    -0.2621780000
O      -4.0399270000    -3.2959560000    -0.4964040000
Al      3.9423790000    -1.9930960000     0.6070320000
Al      3.8986820000     2.8532660000     1.1402820000
Al      0.9304800000    -1.8457700000    -0.6415560000
Al      1.2378030000     3.0961200000    -0.7222730000
O       5.2922550000    -1.1407640000    -0.2326440000
O       2.5602420000    -1.1380030000    -0.2207280000
O       2.6776420000     3.9611320000     0.2153290000
O      -0.1161470000    -0.9929960000     0.5509990000
O       0.1409410000     3.8637010000     0.4730480000
O       4.1610180000     1.3893210000     0.1198090000
O       1.4097230000     1.3904720000    -0.2291000000
Al      5.7863640000     0.5436300000     0.1814360000
Al      2.8801090000     0.5091620000    -0.8565080000
Al      0.2602060000     0.6804010000     1.0247310000
Al     -1.7307360000    -1.6850670000     1.0314120000
Al     -1.4048750000     3.2606350000     1.1585610000
O      -2.7615760000    -0.8458000000    -0.2437390000
O      -2.7363230000     3.8358880000     0.1123860000
O      -1.3088470000     1.5203360000     0.6457610000
Al     -2.5469690000     0.9203310000    -0.5206520000
Al     -3.9890860000    -1.7000050000    -1.2316050000
Al     -4.4520570000     3.2506450000     0.1441270000
O      -5.5785660000    -1.2531760000    -0.2734330000
O      -4.2061500000     1.4503930000     0.0586160000
Al     -5.4554250000     0.3255320000     0.7240840000
Al      4.1296410000     4.9427470000    -0.5528620000
Al      1.2974880000     5.1594190000     1.0700500000
Al     -3.0043780000     5.1337190000    -1.1302570000
Al     -7.3210420000    -0.7947900000    -0.8676410000
Al     -5.6462210000    -3.2451410000     0.3326000000
Al      4.4318060000    -5.2814490000     0.7060820000
Al      6.5414060000    -1.4446220000    -1.5037710000
C       1.3010640000     3.5156060000    -2.6127650000
H       1.3719260000     4.5920740000    -2.7854390000
H       2.1770590000     3.0511110000    -3.0686080000
H       0.4254690000     3.1589540000    -3.1563040000
C      -1.7179200000     3.6280020000     3.0422200000
H      -1.0186670000     3.1104650000     3.7014560000
H      -1.6549390000     4.6963550000     3.2683270000
H      -2.7252150000     3.3050060000     3.3245350000
C      -2.1909310000     1.4995120000    -2.3502780000
H      -1.3225120000     2.1631070000    -2.3713320000
H      -1.9774900000     0.6661850000    -3.0221510000
H      -3.0256470000     2.0602300000    -2.7816060000
C       3.1724910000     0.5239810000    -2.7835170000
H       2.2304200000     0.6591030000    -3.3202860000
H       3.8711630000     1.2749110000    -3.1562860000
H       3.5603250000    -0.4560300000    -3.0772680000
C       0.8602920000     0.9958870000     2.8435650000
H       1.1106900000     2.0423890000     3.0347330000
H       0.0748900000     0.7159050000     3.5501060000
H       1.7427120000     0.3967740000     3.0850860000
C       0.2504710000    -1.3683080000    -2.4076680000
H       0.8315480000    -1.7148360000    -3.2622610000
H      -0.7609690000    -1.7784700000    -2.5099750000
H       0.1532750000    -0.2796830000    -2.4875740000
C      -2.2232590000    -1.1130360000     2.8312750000
H      -3.0175160000    -1.7146690000     3.2761450000
H      -1.3549620000    -1.2099330000     3.4882860000
H      -2.5475060000    -0.0675200000     2.8650310000
C      -4.0617250000    -1.3381730000    -3.1322610000
H      -3.1158480000    -1.5966500000    -3.6150510000
H      -4.8476280000    -1.9308130000    -3.6060180000
H      -4.2607350000    -0.2871380000    -3.3527250000
C       4.0720590000    -1.6483940000     2.5211070000
H       4.1119020000    -0.5680710000     2.7028810000
H       3.2276810000    -2.0409800000     3.0903370000
H       4.9862920000    -2.0696100000     2.9487950000
C      -4.9992920000     4.0212670000    -1.6820720000
H      -5.9349450000     4.5564120000    -1.5039590000
H      -4.5257660000     4.5661270000    -2.5141930000
H      -5.2410230000     3.0730000000    -2.1781430000
C      -5.5669770000     3.8215020000     1.6457240000
H      -5.0560600000     4.6297350000     2.1771140000
H      -6.5288200000     4.2204020000     1.3126090000
H      -5.7709050000     3.0427310000     2.3842690000
C      -7.1340430000     1.2689460000    -0.1201940000
H      -7.1516240000     1.8855320000     0.7884230000
H      -6.8043430000     1.9103450000    -0.9406580000
H      -8.2100650000     1.1230510000    -0.2714340000
C      -5.5466730000     0.0942590000     2.6476110000
H      -6.5900950000     0.0251840000     2.9700320000
H      -5.0447440000    -0.8135210000     2.9794910000
H      -5.0883890000     0.9300880000     3.1809800000
C      -7.4597650000    -0.5298740000    -2.7946930000
H      -7.4277130000    -1.4682860000    -3.3523450000
H      -8.4107070000    -0.0473140000    -3.0379280000
H      -6.6617590000     0.1057050000    -3.1853330000
C      -8.6657710000    -1.5757130000     0.3277450000
H      -8.2351560000    -2.0128590000     1.2342860000
H      -9.3815930000    -0.8174780000     0.6576370000
H      -9.2361290000    -2.3655720000    -0.1635550000
C      -3.4812180000    -5.9083570000     0.8704670000
H      -3.4585450000    -5.6377070000     1.9307940000
H      -4.5317970000    -6.0880130000     0.6103260000
H      -2.9715130000    -6.8692620000     0.7728320000
C      -1.8270220000    -4.8643260000    -2.0053060000
H      -0.7674320000    -5.1141310000    -1.8844710000
H      -2.2945570000    -5.6880760000    -2.5505070000
H      -1.8622000000    -3.9882600000    -2.6634000000
C      -0.0767600000    -6.1398810000     1.1771270000
H      -0.8234770000    -6.4411100000     1.9176060000
H      -0.3812680000    -6.5828430000     0.2242110000
H       0.8614570000    -6.6155750000     1.4766240000
C       0.6503840000    -3.2926080000     2.8617250000
H      -0.1046200000    -3.4138070000     3.6450480000
H       1.5731930000    -3.7338510000     3.2487790000
H       0.8322050000    -2.2180510000     2.7542290000
C       2.8550400000    -6.3238450000    -0.5708460000
H       2.9966870000    -6.9610510000     0.3113800000
H       1.7923740000    -6.5133090000    -0.7814860000
H       3.4180640000    -6.7716060000    -1.3921600000
C       2.6512410000    -3.9770450000    -2.8986810000
H       3.4656220000    -4.5284180000    -3.3756830000
H       1.7210950000    -4.2516400000    -3.4030550000
H       2.8192690000    -2.9148890000    -3.0992930000
C       3.9252620000    -5.5120870000     2.5803050000
H       4.3360790000    -6.4329430000     3.0019930000
H       4.2796100000    -4.6850500000     3.2019850000
H       2.8394880000    -5.5545390000     2.7006540000
C       6.0676640000    -5.9756200000    -0.1105420000
H       6.9629590000    -5.6132740000     0.4013890000
H       6.1050080000    -7.0676130000    -0.0756870000
H       6.1483160000    -5.6790880000    -1.1602230000
C       6.7442440000     0.8155190000     1.8663780000
H       7.1014720000    -0.1619050000     2.2048360000
H       7.6268150000     1.4524050000     1.7620300000
H       6.1377470000     1.2162800000     2.6820020000
C       6.8070380000     0.9401580000    -1.5385250000
H       7.2446290000     1.8846240000    -1.1866720000
H       7.6902870000     0.4520640000    -1.9729590000
H       6.1448090000     1.2015680000    -2.3671920000
C       5.5810780000     4.0548580000     0.8090830000
H       6.1459530000     3.1777770000     1.1513790000
H       6.2189100000     4.4091910000    -0.0111480000
H       5.6673170000     4.7822740000     1.6191860000
C       3.7964250000     2.6465770000     3.0695750000
H       2.9621210000     3.1619530000     3.5394530000
H       3.7390240000     1.5976000000     3.3632840000
H       4.7141260000     3.0568540000     3.5020900000
C       4.2249960000     6.7887710000     0.0792310000
H       5.2780240000     7.0855240000     0.1153540000
H       3.7122280000     7.4931320000    -0.5763730000
H       3.8241920000     6.9276280000     1.0877250000
C       4.5773940000     4.3055500000    -2.3408820000
H       3.9250920000     4.6850280000    -3.1281460000
H       5.5985120000     4.6102040000    -2.5904160000
H       4.5491800000     3.2131930000    -2.3855100000
C       1.5357320000     5.3397880000     2.9968120000
H       2.5797700000     5.4960400000     3.2813050000
H       0.9797970000     6.2177300000     3.3380880000
H       1.1618930000     4.4827410000     3.5605810000
C       1.0081160000     6.6817930000    -0.1332520000
H      -0.0718380000     6.8574920000    -0.2032880000
H       1.4622900000     7.6096210000     0.2166510000
H       1.3548810000     6.5165020000    -1.1588140000
C      -3.7516260000     6.7537270000    -0.3285040000
H      -4.1948850000     7.4098300000    -1.0819410000
H      -4.5260150000     6.5328300000     0.4108780000
H      -2.9791800000     7.3364060000     0.1819490000
C      -1.8047810000     5.1690200000    -2.6648210000
H      -2.0538070000     6.0078650000    -3.3202950000
H      -0.7778700000     5.3298160000    -2.3250510000
H      -1.8116080000     4.2585350000    -3.2653460000
C      -6.9718380000    -4.0623600000    -0.8620270000
H      -7.9263850000    -4.2784830000    -0.3815960000
H      -7.1825360000    -3.4989200000    -1.7780030000
H      -6.5496060000    -5.0163680000    -1.1952070000
C      -5.6303550000    -3.4088100000     2.2751420000
H      -6.3721870000    -2.7861370000     2.7790500000
H      -5.8442380000    -4.4487660000     2.5377760000
H      -4.6501310000    -3.1717580000     2.6958350000
C       5.9512450000    -1.8193220000    -3.3226180000
H       6.7331720000    -2.3487110000    -3.8722000000
H       5.0639510000    -2.4574910000    -3.3283360000
H       5.7041960000    -0.9167710000    -3.8852250000
C       8.2095920000    -2.0972740000    -0.7230410000
H       9.0490040000    -2.0178610000    -1.4183090000
H       8.4799170000    -1.5511120000     0.1849450000
H       8.1238990000    -3.1523760000    -0.4484780000
187
n16m7_β_2o4 E(M06-2X) = -8258.935258
O       4.4039120000    -3.2070700000    -0.1918880000
O       1.5450050000    -3.3626310000    -0.0402140000
Al      2.8990390000    -4.0123590000    -1.0189280000
Al      0.4297830000    -4.0710680000     1.2912850000
O      -1.1759000000    -3.4000850000     0.6620670000
Al     -2.2528790000    -4.6020400000    -0.2478940000
O      -3.6945720000    -3.5024460000    -0.5054630000
Al      3.9523750000    -1.5627450000     0.6343580000
Al      3.7795840000     3.1081850000     0.9980960000
Al      1.0003900000    -1.7294870000    -0.5879760000
Al      1.0185800000     3.2469130000    -0.7697090000
O       5.2690290000    -0.7962350000    -0.3117820000
O       2.5661930000    -0.8772750000    -0.2726500000
O       2.4342520000     4.1606540000     0.1440960000
O      -0.0326810000    -0.9096780000     0.6238540000
O      -0.0963140000     3.9332840000     0.4603600000
O       4.0403690000     1.6601880000    -0.0218810000
O       1.2740820000     1.5422060000    -0.3062490000
Al      5.7845390000     0.9358080000    -0.1451410000
Al      2.7915130000     0.7670750000    -0.9724960000
Al      0.2379520000     0.8058920000     1.0204200000
Al     -1.5958410000    -1.7173070000     1.0758310000
Al     -1.5930500000     3.2505150000     1.1774160000
O      -2.6587930000    -0.9548500000    -0.2189930000
O      -2.9960920000     3.7014820000     0.1596130000
O      -1.4032620000     1.5099380000     0.6816880000
Al     -2.5954460000     0.8273020000    -0.4809360000
Al     -3.7901810000    -1.9021570000    -1.2338510000
Al     -4.6636110000     2.9886580000     0.2150000000
O      -5.4164390000    -1.6037780000    -0.2828530000
O      -4.2886630000     1.2100060000     0.1075880000
Al     -5.4422280000    -0.0293940000     0.7374910000
Al      3.8110390000     5.2225760000    -0.6772720000
Al      1.0254710000     5.2701970000     1.0534830000
Al     -3.3848190000     4.9927450000    -1.0591800000
Al     -7.1883430000    -1.2845630000    -0.8882370000
Al     -5.3165580000    -3.5940710000     0.3018940000
Al      4.8632280000    -4.8754850000     0.6004770000
Al      6.0140960000    -2.2899960000    -1.0264170000
C       0.9854770000     3.6735120000    -2.6595800000
H       1.0326710000     4.7515360000    -2.8305960000
H       1.8448160000     3.2243950000    -3.1604690000
H       0.0900790000     3.3069830000    -3.1615150000
C      -1.8886150000     3.6311600000     3.0607820000
H      -1.1007720000     3.2413050000     3.7073020000
H      -1.9666730000     4.7058250000     3.2494800000
H      -2.8307500000     3.1830350000     3.3925890000
C      -2.3112660000     1.4391080000    -2.3125750000
H      -1.4861940000     2.1547960000    -2.3433640000
H      -2.0657940000     0.6316380000    -3.0042530000
H      -3.1881140000     1.9545370000    -2.7160680000
C       3.0204150000     0.7227580000    -2.9040570000
H       2.0656500000     0.5890880000    -3.4192270000
H       3.5091790000     1.6003080000    -3.3292350000
H       3.6472290000    -0.1399200000    -3.1535630000
C       0.8413380000     1.2010530000     2.8237590000
H       1.1282260000     2.2450330000     2.9722250000
H       0.0359940000     0.9804160000     3.5299360000
H       1.6959870000     0.5822940000     3.1086940000
C       0.1796500000    -1.5010130000    -2.3390260000
H       0.7840480000    -1.7821930000    -3.2004660000
H      -0.7385930000    -2.0977960000    -2.3770520000
H      -0.1134700000    -0.4528490000    -2.4638010000
C      -2.1668050000    -1.1925930000     2.8657320000
H      -2.8416000000    -1.9010000000     3.3490170000
H      -1.2860210000    -1.1125830000     3.5082630000
H      -2.6610740000    -0.2158190000     2.8669900000
C      -3.8897530000    -1.5610830000    -3.1365290000
H      -2.9220420000    -1.7294250000    -3.6156040000
H      -4.6140700000    -2.2315820000    -3.6050450000
H      -4.1909410000    -0.5368350000    -3.3654790000
C       4.0261640000    -1.4481670000     2.5624280000
H       3.8720990000    -0.4060550000     2.8583970000
H       3.2881930000    -2.0562360000     3.0845490000
H       5.0198940000    -1.7334580000     2.9177020000
C      -5.2973100000     3.7306060000    -1.5950090000
H      -6.2747160000     4.1759660000    -1.3946840000
H      -4.8873680000     4.3351960000    -2.4195860000
H      -5.4595250000     2.7752290000    -2.1089590000
C      -5.8092170000     3.4435840000     1.7328010000
H      -5.3550520000     4.2700110000     2.2871620000
H      -6.7960860000     3.7852230000     1.4091530000
H      -5.9598270000     2.6326380000     2.4490720000
C      -7.1833650000     0.7779170000    -0.1157840000
H      -7.2421890000     1.3916270000     0.7939070000
H      -6.9097470000     1.4447630000    -0.9361990000
H      -8.2455510000     0.5464380000    -0.2572170000
C      -5.5558950000    -0.3110880000     2.6529610000
H      -6.5961090000    -0.4891850000     2.9427510000
H      -4.9761490000    -1.1724890000     2.9811180000
H      -5.1975480000     0.5534150000     3.2161220000
C      -7.3340660000    -1.0065480000    -2.8126970000
H      -7.2169580000    -1.9306790000    -3.3826650000
H      -8.3218270000    -0.6051390000    -3.0567820000
H      -6.5922910000    -0.2981450000    -3.1885290000
C      -8.4663190000    -2.2017850000     0.2827490000
H      -8.0065630000    -2.6056760000     1.1903230000
H      -9.2538910000    -1.5177430000     0.6112340000
H      -8.9544160000    -3.0363610000    -0.2230040000
C      -2.9511940000    -6.0499090000     0.8972720000
H      -2.9551840000    -5.7747010000     1.9566220000
H      -3.9839480000    -6.3105560000     0.6344560000
H      -2.3703540000    -6.9703060000     0.8055350000
C      -1.3215980000    -4.9675370000    -1.9549990000
H      -0.2513010000    -4.7442420000    -1.8718990000
H      -1.4108790000    -6.0141540000    -2.2581430000
H      -1.7007560000    -4.3643480000    -2.7867170000
C       0.4365160000    -6.0374990000     1.2509550000
H      -0.2978880000    -6.4011460000     1.9752510000
H       0.1866200000    -6.4990240000     0.2908890000
H       1.4046840000    -6.4335750000     1.5716310000
C       0.7643550000    -3.1700600000     3.0148930000
H      -0.1228670000    -3.2830710000     3.6473660000
H       1.5942890000    -3.6053970000     3.5765790000
H       0.9571820000    -2.0960100000     2.9283360000
C       3.2858610000    -5.9573120000    -0.5556610000
H       3.4384580000    -6.5858720000     0.3293100000
H       2.2151840000    -6.1353600000    -0.7389090000
H       3.8249040000    -6.4166340000    -1.3858050000
C       2.7974270000    -3.7158650000    -2.9336870000
H       3.5952180000    -4.2480500000    -3.4567310000
H       1.8405900000    -4.0580690000    -3.3363470000
H       2.8985970000    -2.6576850000    -3.1861800000
C       4.3591340000    -4.8923060000     2.4800550000
H       4.3986160000    -5.9072010000     2.8850860000
H       5.0097230000    -4.2702800000     3.0986330000
H       3.3385230000    -4.5262810000     2.6196360000
C       6.3979300000    -5.7417460000    -0.2406960000
H       7.3224620000    -5.5924360000     0.3177190000
H       6.2181960000    -6.8194570000    -0.2957220000
H       6.5735850000    -5.3949720000    -1.2635470000
C       7.5577360000    -2.7298070000     0.1031240000
H       8.1996800000    -3.5174830000    -0.2918620000
H       8.1702640000    -1.8252610000     0.1898610000
H       7.2866710000    -3.0053800000     1.1291170000
C       6.0086000000    -2.4788400000    -2.9673930000
H       6.8945080000    -1.9820140000    -3.3740020000
H       6.0632540000    -3.5251260000    -3.2802210000
H       5.1379100000    -2.0361830000    -3.4525780000
C       6.6636070000     1.1479590000     1.6114750000
H       7.3116880000     0.2757900000     1.7536530000
H       7.3080350000     2.0238950000     1.7228880000
H       5.9661450000     1.1446600000     2.4546070000
C       6.6194320000     1.5587580000    -1.8090240000
H       6.7775610000     2.6416970000    -1.8145940000
H       7.5991340000     1.0991620000    -1.9719380000
H       6.0034700000     1.3212640000    -2.6818540000
C       5.3630480000     4.4074790000     0.5908660000
H       5.9848410000     3.5414160000     0.8525360000
H       5.9390430000     4.8185410000    -0.2482980000
H       5.4627400000     5.1058750000     1.4244280000
C       3.7819210000     2.9074480000     2.9311410000
H       3.0689260000     3.5390260000     3.4580750000
H       3.6001280000     1.8773560000     3.2381240000
H       4.7819940000     3.1765240000     3.2845220000
C       3.8207290000     7.0674640000    -0.0298170000
H       4.8558150000     7.4236650000    -0.0309190000
H       3.2432800000     7.7478070000    -0.6562810000
H       3.4535990000     7.1735140000     0.9954250000
C       4.2024940000     4.6276420000    -2.4927560000
H       3.4861590000     4.9552270000    -3.2463890000
H       5.1831560000     5.0140670000    -2.7881850000
H       4.2707980000     3.5366110000    -2.5417000000
C       1.2794370000     5.4429210000     2.9787610000
H       2.2920500000     5.7642850000     3.2370630000
H       0.5990930000     6.2154050000     3.3491900000
H       1.0654820000     4.5305190000     3.5376390000
C       0.6139300000     6.7926920000    -0.1146140000
H      -0.4755080000     6.9139050000    -0.1397630000
H       1.0346290000     7.7382640000     0.2293150000
H       0.9283570000     6.6564390000    -1.1548100000
C      -4.2467200000     6.5338180000    -0.2183480000
H      -4.7619840000     7.1592420000    -0.9517840000
H      -4.9816220000     6.2389240000     0.5355710000
H      -3.5140580000     7.1733570000     0.2824690000
C      -2.2197010000     5.1343560000    -2.6132030000
H      -2.5380860000     5.9625560000    -3.2518640000
H      -1.1987790000     5.3593210000    -2.2916050000
H      -2.1771750000     4.2333650000    -3.2266690000
C      -6.5431900000    -4.5149770000    -0.9224790000
H      -7.4825500000    -4.8191530000    -0.4600920000
H      -6.7885510000    -3.9613240000    -1.8358740000
H      -6.0341270000    -5.4246530000    -1.2581360000
C      -5.3117940000    -3.7844680000     2.2422240000
H      -6.1174580000    -3.2434630000     2.7421640000
H      -5.4298530000    -4.8441880000     2.4856050000
H      -4.3660380000    -3.4621580000     2.6846270000
187
n16m7_γ_o3 E(M06-2X) = -8258.922006
O       2.8153490000     3.9527090000    -0.0836810000
Al      3.8762110000     3.1072960000    -1.3856170000
O       4.1862070000     1.4808770000    -0.6583600000
O       5.3990220000    -0.9084240000     0.0778040000
Al      5.8093210000     0.8354470000    -0.1234400000
Al     -3.5179350000     3.5091620000    -0.8773070000
O       0.4186720000     3.6250090000     0.7450600000
O      -4.0772180000     1.8733340000    -0.3508180000
O      -2.4251480000     4.0923160000     0.4487580000
Al     -1.2046580000     3.0629470000     1.2360160000
Al     -5.7887480000     1.3665800000    -0.6230950000
Al      1.8743580000     2.6023210000     0.8616470000
Al     -2.9543360000     0.6495350000     0.4034800000
O       1.5107700000     1.3958230000    -0.4149440000
O      -2.8520850000    -0.7850950000    -0.6967840000
O      -1.3707400000     1.5371190000     0.2537670000
O      -5.6266620000    -0.4244670000    -0.4246810000
Al     -0.1520630000     0.8578850000    -0.8933050000
Al     -4.4544120000    -1.5115340000    -1.2220200000
Al      2.8419940000     0.2517620000    -0.8957760000
Al     -1.4337720000    -1.9096210000    -0.9551800000
Al      4.1830010000    -1.7200420000     1.1179500000
Al     -0.2811130000    -4.4224690000     0.5971310000
O       2.6956630000    -0.9456070000     0.4347240000
O      -1.6249580000    -3.1846090000     0.3091010000
O       4.0703630000    -3.3686350000     0.4668790000
O      -0.0623600000    -0.8759080000    -0.3829680000
O      -4.3962270000    -3.0386570000    -0.3048610000
O       1.1825450000    -3.3246430000     0.3491820000
Al      1.0481350000    -1.5961900000     0.8492720000
Al     -3.2505480000    -3.5705160000     0.9997840000
Al      2.6382120000    -4.0430360000    -0.4307750000
Al      6.6950350000    -1.6502090000    -0.9427150000
Al      4.6602790000    -4.9889760000     1.0650500000
Al     -4.8279670000    -4.7392840000    -0.8395420000
Al     -7.0864480000    -0.6243550000     0.6408560000
Al     -3.6029580000     5.3000210000     1.1392280000
Al      1.0966950000     5.0324350000    -0.1881370000
Al      4.2265600000     5.1089550000     0.4234440000
C      -1.3374920000     2.8935120000     3.1710440000
H      -1.1139470000     3.8507410000     3.6525070000
H      -2.3225760000     2.5764420000     3.5163230000
H      -0.6123330000     2.1699870000     3.5569940000
C       2.6381090000     1.9463470000     2.5115560000
H       3.6642670000     1.6081960000     2.3403480000
H       2.6641750000     2.7021780000     3.2985150000
H       2.0762280000     1.0856710000     2.8845090000
C      -3.4897970000     0.2416460000     2.2303310000
H      -2.6441170000     0.0227270000     2.8872200000
H      -4.0436490000     1.0721700000     2.6796380000
H      -4.1472600000    -0.6304910000     2.2497620000
C      -0.5689850000     1.0628000000    -2.7829290000
H      -0.5439870000     2.1004430000    -3.1213000000
H       0.1401630000     0.5002150000    -3.3957010000
H      -1.5673580000     0.6764400000    -3.0124090000
C       2.7656810000    -0.4767160000    -2.6917490000
H       2.6277190000     0.2953780000    -3.4511370000
H       3.6937240000    -1.0044930000    -2.9263080000
H       1.9542370000    -1.2021020000    -2.7978190000
C       4.4639380000    -1.5562830000     3.0356140000
H       3.7882360000    -2.2039580000     3.5996760000
H       5.4835220000    -1.8407650000     3.3105800000
H       4.3055220000    -0.5339320000     3.3880250000
C       0.4467580000    -1.2612820000     2.6705810000
H       1.2344610000    -1.3547780000     3.4218900000
H       0.0222760000    -0.2550080000     2.7584540000
H      -0.3473730000    -1.9646730000     2.9392530000
C      -1.1940980000    -2.5678170000    -2.7742270000
H      -0.8745680000    -3.6137720000    -2.7761640000
H      -2.0943770000    -2.5024460000    -3.3880670000
H      -0.4196580000    -1.9869810000    -3.2835780000
C      -4.7963750000    -1.6409320000    -3.1358180000
H      -4.3487800000    -2.5166320000    -3.6077080000
H      -5.8730810000    -1.6792230000    -3.3265800000
H      -4.4126520000    -0.7586060000    -3.6577010000
C       3.1960870000     3.1251960000    -3.1994700000
H       3.0886820000     4.1423810000    -3.5824930000
H       3.8567180000     2.5803070000    -3.8789010000
H       2.2117410000     2.6518700000    -3.2538210000
C       5.6092620000     4.1747070000    -1.1252670000
H       6.2024860000     3.3153240000    -1.4687090000
H       5.6710190000     4.9182760000    -1.9214630000
H       6.2385720000     4.5382650000    -0.3017280000
C       7.0151350000     0.6478280000    -1.7647410000
H       6.4154630000     0.8450830000    -2.6593930000
H       7.6858340000     1.5026180000    -1.6172560000
H       7.7353990000    -0.1209450000    -2.0841380000
C       6.6041540000     1.7355950000     1.4134690000
H       7.5882620000     1.2950490000     1.6008330000
H       6.7565040000     2.8090090000     1.2831200000
H       6.0223620000     1.6003090000     2.3288410000
C       6.1379000000    -5.6079560000    -0.0681030000
H       6.9849680000    -4.9142090000    -0.0504860000
H       6.5252910000    -6.5828260000     0.2386750000
H       5.8254830000    -5.6965370000    -1.1132090000
C       4.5628790000    -5.1882540000     3.0070890000
H       4.6960610000    -6.2289540000     3.3139680000
H       5.3314660000    -4.6034040000     3.5193720000
H       3.5954380000    -4.8552630000     3.3931010000
C       2.8019230000    -5.9825300000     0.3624250000
H       2.1039200000    -6.0760420000     1.1994280000
H       2.2947830000    -6.3787650000    -0.5249540000
H       3.5544060000    -6.7694810000     0.5211280000
C       2.6491750000    -4.0021810000    -2.3810130000
H       3.3449000000    -3.2696320000    -2.7908670000
H       2.9315350000    -4.9773870000    -2.7884870000
H       1.6570710000    -3.7615110000    -2.7732520000
C      -0.3287400000    -5.0201620000     2.4791650000
H      -0.5216270000    -6.0924120000     2.5797540000
H       0.6441330000    -4.8300530000     2.9456450000
H      -1.0651340000    -4.4998400000     3.0973720000
C      -0.3527710000    -5.7659870000    -0.8539250000
H       0.3214590000    -5.5758190000    -1.6954330000
H      -0.1428250000    -6.7761590000    -0.4906410000
H      -1.3624540000    -5.7846070000    -1.2796490000
C      -3.6129070000    -5.6254100000     0.7885450000
H      -3.6228990000    -6.4057930000     0.0153340000
H      -2.6217750000    -5.7993040000     1.2308520000
H      -4.3315690000    -5.9239700000     1.5550350000
C      -3.4884260000    -3.1713390000     2.8931430000
H      -4.4767460000    -2.7811840000     3.1372600000
H      -3.3559200000    -4.0926920000     3.4676000000
H      -2.7521920000    -2.4519430000     3.2570380000
C      -4.0159080000    -5.2069030000    -2.5596790000
H      -3.8154060000    -6.2793700000    -2.6383010000
H      -4.6689550000    -4.9454340000    -3.3964790000
H      -3.0656180000    -4.6882070000    -2.7157910000
C      -6.6507060000    -5.2382510000    -0.3284180000
H      -7.3896820000    -4.7726530000    -0.9871090000
H      -6.8115230000    -6.3177600000    -0.3901110000
H      -6.8877250000    -4.9307440000     0.6935900000
C      -6.4939470000     2.1300160000    -2.2798640000
H      -6.9917150000     1.3535230000    -2.8672660000
H      -7.2349360000     2.9114350000    -2.0926690000
H      -5.7164290000     2.5569710000    -2.9202500000
C      -6.9756060000     1.6756970000     1.0279150000
H      -7.8395720000     2.2472350000     0.6816660000
H      -7.3418820000     1.1008460000     1.8924790000
H      -6.2929970000     2.3718680000     1.5331590000
C      -5.1403220000     4.7544400000    -0.4137180000
H      -5.4508680000     4.6881730000    -1.4643190000
H      -5.9196210000     4.2545080000     0.1669120000
H      -5.2744500000     5.8313310000    -0.2392810000
C      -2.9413760000     3.6686940000    -2.7313610000
H      -3.5219430000     4.4335370000    -3.2547030000
H      -1.8914170000     3.9531390000    -2.8150710000
H      -3.0678190000     2.7319800000    -3.2785970000
C      -4.4784060000     4.6416350000     2.7606130000
H      -5.4728450000     5.0737300000     2.9009970000
H      -4.5943370000     3.5539360000     2.7143720000
H      -3.9010120000     4.8599530000     3.6623950000
C      -3.0401870000     7.1463820000     0.8220450000
H      -3.8617120000     7.8565870000     0.9478240000
H      -2.2541200000     7.4534450000     1.5170300000
H      -2.6448700000     7.2787000000    -0.1891060000
C       1.2756510000     6.5311920000     1.0603600000
H       0.3161060000     6.6289840000     1.5796630000
H       2.0243680000     6.3881960000     1.8467540000
H       1.4796410000     7.4872160000     0.5775310000
C       0.5730620000     5.1672570000    -2.0589340000
H      -0.3913880000     5.6746300000    -2.1480450000
H       1.2910570000     5.7450820000    -2.6468010000
H       0.4751440000     4.1875730000    -2.5330240000
C       4.1217260000     6.8335260000    -0.4887970000
H       3.7700250000     7.6277840000     0.1703440000
H       5.1073340000     7.1289680000    -0.8586230000
H       3.4520130000     6.8090980000    -1.3548710000
C       4.8198700000     4.7683430000     2.2438410000
H       4.8579980000     3.7075420000     2.4929000000
H       5.8153780000     5.1835420000     2.4229790000
H       4.1440790000     5.2473380000     2.9580700000
C       8.2853990000    -2.0008600000     0.1361170000
H       9.1090410000    -2.4205960000    -0.4451670000
H       8.6499110000    -1.0928890000     0.6245270000
H       8.0595210000    -2.7149960000     0.9340450000
C       6.2024040000    -2.5927250000    -2.5712790000
H       5.5911170000    -3.4651420000    -2.3263180000
H       5.6441720000    -1.9910250000    -3.2905370000
H       7.0995970000    -2.9628030000    -3.0744830000
C      -8.7295910000    -0.6972700000    -0.4187920000
H      -9.6107180000    -0.4543220000     0.1806810000
H      -8.7077560000    -0.0055740000    -1.2654250000
H      -8.8904570000    -1.6995530000    -0.8262750000
C      -6.8732290000    -1.5959760000     2.3185190000
H      -6.5009380000    -2.6050150000     2.1204170000
H      -6.1902740000    -1.1272310000     3.0290390000
H      -7.8431090000    -1.7064970000     2.8110540000
187
n16m7_γ_o4a E(M06-2X) = -8258.933285
O      -2.6858410000     4.0943950000     0.1020200000
Al     -3.8244400000     3.2882380000     1.3790400000
O      -4.1281550000     1.6686020000     0.6567550000
O      -5.3695480000    -0.7069050000     0.0179820000
Al     -5.8538230000     1.0181660000     0.3202680000
Al      3.6615680000     3.3954120000     0.8738110000
O      -0.2911450000     3.6836500000    -0.6946580000
O       4.1472530000     1.7329970000     0.3505600000
O       2.5915200000     4.0219290000    -0.4501090000
Al      1.2994700000     3.0589530000    -1.2063330000
Al      5.8342120000     1.1464220000     0.6080140000
Al     -1.7861850000     2.7155510000    -0.8218230000
Al      2.9595970000     0.5679840000    -0.3932890000
O      -1.4533320000     1.4944810000     0.4521640000
O       2.8120750000    -0.8656320000     0.7077140000
O       1.4206950000     1.5238960000    -0.2250290000
O       5.5950260000    -0.6366730000     0.3992820000
Al      0.1818910000     0.9034120000     0.9343630000
Al      4.3839600000    -1.6693930000     1.2070810000
Al     -2.8433470000     0.4189840000     0.9205870000
Al      1.3507710000    -1.9199150000     0.9848270000
Al     -4.2130420000    -1.3936510000    -1.1557770000
Al      0.0315360000    -4.3612610000    -0.5771370000
O      -2.7051790000    -0.7763720000    -0.4354870000
O       1.4326050000    -3.1915460000    -0.3003020000
O      -4.4353400000    -3.0649340000    -0.2908410000
O       0.0260880000    -0.8302300000     0.4196920000
O       4.2168740000    -3.1939070000     0.2939740000
O      -1.4037640000    -3.1958860000    -0.3345720000
Al     -1.0874960000    -1.4816790000    -0.8325090000
Al      3.0367700000    -3.6611630000    -1.0037330000
Al     -2.8755640000    -3.8180990000     0.4756960000
Al     -6.0700960000    -2.2759830000     0.6422070000
Al     -4.9212400000    -4.7537150000    -1.0365280000
Al      4.5716830000    -4.9137720000     0.8206140000
Al      7.0362240000    -0.8819020000    -0.6844900000
Al      3.8215630000     5.1604790000    -1.1630290000
Al     -0.9417660000     5.1090070000     0.2401090000
Al     -4.0735710000     5.2671530000    -0.4572890000
C       1.4029940000     2.8729510000    -3.1425590000
H       1.2328700000     3.8400610000    -3.6262350000
H       2.3644840000     2.4965470000    -3.4951250000
H       0.6317980000     2.1938910000    -3.5199360000
C      -2.5322670000     2.0556810000    -2.4800690000
H      -3.5754550000     1.7662590000    -2.3217850000
H      -2.5121160000     2.7933770000    -3.2838710000
H      -1.9946140000     1.1663380000    -2.8209550000
C       3.4626550000     0.1303770000    -2.2228860000
H       2.6065480000    -0.0528100000    -2.8769010000
H       4.0495810000     0.9358240000    -2.6758810000
H       4.0830420000    -0.7683730000    -2.2432670000
C       0.6288820000     1.0652090000     2.8209320000
H       0.6312700000     2.0964760000     3.1784950000
H      -0.0859100000     0.5083740000     3.4320690000
H       1.6210970000     0.6523820000     3.0305060000
C      -2.7543870000    -0.3552330000     2.6980440000
H      -2.5557360000     0.4063890000     3.4555770000
H      -3.7015510000    -0.8304770000     2.9628250000
H      -1.9739650000    -1.1173610000     2.7784320000
C      -4.4307390000    -1.3473400000    -3.0762730000
H      -3.7744400000    -2.0533230000    -3.5886400000
H      -5.4578360000    -1.5861990000    -3.3612670000
H      -4.2024370000    -0.3498920000    -3.4594850000
C      -0.4539310000    -1.2174040000    -2.6526570000
H      -1.2395800000    -1.2760640000    -3.4097920000
H       0.0268240000    -0.2381060000    -2.7516150000
H       0.3006380000    -1.9687450000    -2.9038520000
C       1.0918540000    -2.5846490000     2.7983430000
H       0.7199310000    -3.6131060000     2.7958190000
H       1.9989420000    -2.5696820000     3.4054300000
H       0.3524030000    -1.9685630000     3.3179660000
C       4.7394810000    -1.8305070000     3.1160560000
H       4.2672590000    -2.6962310000     3.5827330000
H       5.8156750000    -1.9055930000     3.2979260000
H       4.3886450000    -0.9420180000     3.6504420000
C      -3.1890510000     3.3176250000     3.2097950000
H      -3.0654860000     4.3346780000     3.5877660000
H      -3.8832300000     2.7953040000     3.8733580000
H      -2.2186730000     2.8204090000     3.2956920000
C      -5.5013400000     4.4228070000     1.0455970000
H      -6.1097910000     3.5781980000     1.3992280000
H      -5.5655230000     5.1877390000     1.8208770000
H      -6.1171830000     4.7648100000     0.2025060000
C      -6.8735930000     1.0331380000     2.0102530000
H      -6.2176290000     0.8996620000     2.8776370000
H      -7.4688930000     1.9327830000     2.1871910000
H      -7.5841340000     0.1986570000     2.0348710000
C      -6.5660380000     1.8116970000    -1.3309280000
H      -7.5335210000     1.3545310000    -1.5620380000
H      -6.7365370000     2.8900140000    -1.2755090000
H      -5.9248210000     1.6336870000    -2.2003240000
C      -6.2637000000    -5.6188260000     0.1022240000
H      -7.2626560000    -5.5645710000    -0.3329970000
H      -6.0248620000    -6.6793760000     0.2251150000
H      -6.3308300000    -5.1998660000     1.1110200000
C      -4.8713860000    -4.7707120000    -2.9855820000
H      -5.0462140000    -5.7863830000    -3.3517300000
H      -5.6326660000    -4.1322450000    -3.4385540000
H      -3.9016080000    -4.4514000000    -3.3752380000
C      -3.0360550000    -5.6782800000    -0.4837370000
H      -2.3634730000    -5.6670260000    -1.3446050000
H      -2.4633120000    -6.0694750000     0.3669830000
H      -3.7206310000    -6.5200620000    -0.6474320000
C      -2.8810260000    -3.8771760000     2.4168170000
H      -3.4955620000    -3.1029310000     2.8739300000
H      -3.2537440000    -4.8418540000     2.7737850000
H      -1.8646410000    -3.7544970000     2.8007070000
C       0.0269680000    -4.9440680000    -2.4647120000
H      -0.0231510000    -6.0325940000    -2.5651900000
H      -0.8495550000    -4.5343230000    -2.9787440000
H       0.8934200000    -4.6101090000    -3.0415800000
C       0.0687890000    -5.7090610000     0.8707500000
H      -0.6003900000    -5.5176450000     1.7156080000
H      -0.1555220000    -6.7135300000     0.4992290000
H       1.0781610000    -5.7477850000     1.2953210000
C       3.2849130000    -5.7321580000    -0.7994600000
H       3.2673560000    -6.5085130000    -0.0223370000
H       2.2825420000    -5.8625580000    -1.2312500000
H       3.9809830000    -6.0674840000    -1.5715680000
C       3.2957830000    -3.2669890000    -2.8953040000
H       4.2998450000    -2.9095990000    -3.1256560000
H       3.1413870000    -4.1808760000    -3.4760540000
H       2.5906020000    -2.5208070000    -3.2659660000
C       3.7578820000    -5.3524600000     2.5473620000
H       3.4918670000    -6.4112610000     2.6164290000
H       4.4405020000    -5.1440640000     3.3754160000
H       2.8456910000    -4.7766650000     2.7277660000
C       6.3558710000    -5.5037950000     0.2757430000
H       7.1292220000    -5.0754960000     0.9201170000
H       6.4646140000    -6.5898790000     0.3341620000
H       6.5882420000    -5.2066070000    -0.7503420000
C       6.5865060000     1.8684470000     2.2618130000
H       7.0535250000     1.0690090000     2.8435630000
H       7.3596610000     2.6173060000     2.0718020000
H       5.8325190000     2.3276030000     2.9080830000
C       7.0229200000     1.4124990000    -1.0517770000
H       7.9096000000     1.9476240000    -0.7047710000
H       7.3623460000     0.8366450000    -1.9264890000
H       6.3623740000     2.1392510000    -1.5431830000
C       5.3365390000     4.5608630000     0.4036890000
H       5.6496850000     4.4815840000     1.4528780000
H       6.0942740000     4.0322520000    -0.1799970000
H       5.5085920000     5.6322800000     0.2296920000
C       3.0809800000     3.5850490000     2.7231110000
H       3.6700810000     4.3464930000     3.2417080000
H       2.0352530000     3.8896670000     2.7926910000
H       3.1850160000     2.6534760000     3.2835760000
C       4.6624460000     4.4322520000    -2.7731540000
H       5.6856150000     4.7928890000    -2.9089070000
H       4.7007470000     3.3394690000    -2.7200120000
H       4.1079090000     4.6852070000    -3.6802460000
C       3.3589740000     7.0383540000    -0.8752360000
H       4.2188600000     7.7007900000    -1.0051730000
H       2.5955340000     7.3767350000    -1.5808100000
H       2.9638640000     7.2064880000     0.1305710000
C      -1.0112200000     6.6232710000    -0.9993040000
H      -0.0263500000     6.6919590000    -1.4742300000
H      -1.7312200000     6.5076270000    -1.8161790000
H      -1.2054720000     7.5824960000    -0.5189190000
C      -0.4280350000     5.1992970000     2.1174410000
H       0.5502450000     5.6764060000     2.2227640000
H      -1.1334450000     5.7872530000     2.7103390000
H      -0.3636650000     4.2091080000     2.5757230000
C      -3.9205080000     7.0245260000     0.3854600000
H      -3.5205520000     7.7797620000    -0.2916340000
H      -4.9045050000     7.3692870000     0.7152950000
H      -3.2777430000     7.0084600000     1.2721230000
C      -4.6155020000     4.8773720000    -2.2850390000
H      -4.8195930000     3.8182970000    -2.4504160000
H      -5.5201240000     5.4303720000    -2.5521270000
H      -3.8393100000     5.1762900000    -2.9952250000
C       8.6841230000    -1.0474090000     0.3575690000
H       9.5697020000    -0.8360360000    -0.2473510000
H       8.7035460000    -0.3694910000     1.2153090000
H       8.8024300000    -2.0626380000     0.7472920000
C       6.7633000000    -1.8326190000    -2.3661650000
H       6.3582650000    -2.8297100000    -2.1714030000
H       6.0888290000    -1.3339290000    -3.0643190000
H       7.7219860000    -1.9742280000    -2.8726160000
C      -7.5554040000    -2.7042430000    -0.5719840000
H      -8.2345880000    -3.4617490000    -0.1788330000
H      -8.1402120000    -1.7900580000    -0.7229690000
H      -7.2496600000    -3.0302610000    -1.5731600000
C      -6.1578840000    -2.5705980000     2.5691230000
H      -7.2085490000    -2.5122610000     2.8692090000
H      -5.7955200000    -3.5558890000     2.8691020000
H      -5.6177130000    -1.8264400000     3.1562540000
187
n16m7_γ_o4b E(M06-2X) = -8258.928050
O       3.1444100000     3.7231010000    -0.0170130000
Al      4.1347270000     2.7846850000    -1.3094530000
O       4.2956330000     1.1277950000    -0.5950090000
O       5.2753850000    -1.3932690000     0.0801670000
Al      5.8391510000     0.3132900000    -0.0737990000
Al     -3.3242890000     3.7298790000    -0.8133900000
O       0.7425590000     3.6211040000     0.8453570000
O      -3.9256360000     2.2150110000    -0.0535170000
O      -1.9811190000     4.3489830000     0.2548070000
Al     -0.9674490000     3.2705960000     1.2337970000
Al     -5.7547640000     1.8657860000     0.0244020000
Al      2.0916550000     2.4677930000     0.9432550000
Al     -2.8381280000     0.9153170000     0.5631390000
O       1.6309270000     1.3066890000    -0.3470620000
O      -2.8790480000    -0.4481570000    -0.6656750000
O      -1.2100590000     1.6951120000     0.3484710000
O      -5.6005560000     0.0527320000    -0.1432040000
Al     -0.0751410000     0.9437500000    -0.8231270000
Al     -4.5277520000    -0.8599500000    -1.2305990000
Al      2.8364300000     0.0416990000    -0.8441920000
Al     -1.5783480000    -1.6751800000    -0.9946380000
Al      3.9875110000    -2.1151630000     1.0984910000
Al     -0.7786610000    -4.3434690000     0.4162750000
O       2.5786190000    -1.1728690000     0.4569140000
O      -2.0210460000    -2.9665510000     0.1904530000
O       3.6538060000    -3.7265800000     0.4254380000
O      -0.1459900000    -0.8045710000    -0.3402510000
O      -4.9368810000    -2.4047750000    -0.1722080000
O       0.7859700000    -3.3856810000     0.2228570000
Al      0.8832100000    -1.6904490000     0.8480710000
Al     -3.6310170000    -3.1741620000     0.9655420000
Al      2.1931060000    -4.2278470000    -0.5336460000
Al      6.5324950000    -2.1739920000    -0.9698510000
Al      4.0283550000    -5.4059300000     1.0392870000
Al     -5.3818850000    -4.1202330000    -0.8710860000
Al     -6.5667310000    -1.3464170000     0.5005080000
Al     -2.7867020000     5.9513440000     0.5878870000
Al      1.5054390000     4.9349060000    -0.1588030000
Al      4.6438740000     4.7523910000     0.4980340000
C      -1.2989180000     3.2286920000     3.1520900000
H      -0.7856260000     4.0603300000     3.6431450000
H      -2.3586810000     3.3168690000     3.3996010000
H      -0.9332240000     2.3050250000     3.6099320000
C       2.8047630000     1.6995330000     2.5678230000
H       3.7893260000     1.2641480000     2.3728130000
H       2.9159740000     2.4230460000     3.3768410000
H       2.1632020000     0.8880820000     2.9231320000
C      -3.2083650000     0.3233960000     2.3746660000
H      -2.4645650000    -0.3841210000     2.7488400000
H      -3.2282540000     1.1682340000     3.0664010000
H      -4.1864370000    -0.1590640000     2.4351140000
C      -0.4704880000     1.1881900000    -2.7129870000
H      -0.5208410000     2.2376890000    -3.0079640000
H       0.2880000000     0.7035020000    -3.3338270000
H      -1.4334400000     0.7412910000    -2.9800670000
C       2.7147510000    -0.6681120000    -2.6449470000
H       2.6869330000     0.1107870000    -3.4089560000
H       3.5837900000    -1.2985840000    -2.8521930000
H       1.8306720000    -1.2982130000    -2.7739510000
C       4.3200550000    -2.0291590000     3.0132900000
H       3.5863360000    -2.6003960000     3.5864450000
H       5.3056710000    -2.4345120000     3.2598150000
H       4.2927060000    -1.0003980000     3.3822450000
C       0.3423450000    -1.4606590000     2.7029400000
H       1.1277170000    -1.7237140000     3.4159410000
H       0.0422490000    -0.4283660000     2.9079710000
H      -0.5219030000    -2.0950290000     2.9243220000
C      -1.3591900000    -2.2807270000    -2.8346940000
H      -1.2527990000    -3.3667620000    -2.8971430000
H      -2.1796310000    -1.9929850000    -3.4950260000
H      -0.4515040000    -1.8371450000    -3.2540820000
C      -4.8938790000    -0.8802800000    -3.1307220000
H      -4.3926770000    -1.6700870000    -3.6879210000
H      -5.9681530000    -0.9684410000    -3.3096810000
H      -4.5766350000     0.0778070000    -3.5544730000
C       3.4714170000     2.8738750000    -3.1272470000
H       3.4332610000     3.9032390000    -3.4910120000
H       4.0979840000     2.2992500000    -3.8143480000
H       2.4574830000     2.4701990000    -3.1943340000
C       5.9558310000     3.6889730000    -1.0338670000
H       6.4762380000     2.7800230000    -1.3670290000
H       6.0935650000     4.4220610000    -1.8302740000
H       6.6027320000     3.9987530000    -0.2018480000
C       7.0175580000     0.0510010000    -1.7366430000
H       6.4231290000     0.3804980000    -2.5956100000
H       7.7744410000     0.8184840000    -1.5360780000
H       7.6471020000    -0.7534390000    -2.1456200000
C       6.7280980000     1.1202450000     1.4619740000
H       7.6725180000     0.5977060000     1.6406280000
H       6.9686120000     2.1779170000     1.3332710000
H       6.1423620000     1.0321920000     2.3805960000
C       5.4965990000    -6.1744630000    -0.0082940000
H       6.4080500000    -5.5736320000     0.0743920000
H       5.7587690000    -7.1880190000     0.3049840000
H       5.2440740000    -6.2170330000    -1.0722690000
C       3.7710270000    -5.6089760000     2.9659910000
H       3.7175150000    -6.6612420000     3.2574610000
H       4.5834690000    -5.1579910000     3.5415120000
H       2.8417000000    -5.1330620000     3.2921710000
C       2.1096590000    -6.1851780000     0.2223590000
H       1.4041520000    -6.2331760000     1.0566120000
H       1.5611680000    -6.4883000000    -0.6776370000
H       2.7743530000    -7.0533260000     0.3428080000
C       2.2561640000    -4.1611590000    -2.4820720000
H       3.0489670000    -3.5204700000    -2.8682090000
H       2.4204880000    -5.1606270000    -2.8955730000
H       1.3120490000    -3.7917100000    -2.8921500000
C      -0.8813690000    -5.0485350000     2.2591200000
H      -0.9762870000    -6.1390710000     2.2647350000
H       0.0464380000    -4.8087360000     2.7895390000
H      -1.6913310000    -4.6570770000     2.8791190000
C      -0.9916800000    -5.5873930000    -1.1070210000
H      -0.2599010000    -5.4596940000    -1.9110980000
H      -0.9441100000    -6.6329740000    -0.7887570000
H      -1.9734610000    -5.4378900000    -1.5703130000
C      -4.1513720000    -5.1690800000     0.5913050000
H      -4.1644340000    -5.8831730000    -0.2431600000
H      -3.1735030000    -5.4006770000     1.0349850000
H      -4.8854280000    -5.5088860000     1.3243530000
C      -3.7715670000    -2.9430230000     2.8924000000
H      -4.5242630000    -2.2286210000     3.2154470000
H      -4.0210190000    -3.9087720000     3.3423990000
H      -2.8176510000    -2.6242220000     3.3163850000
C      -4.6036400000    -4.3195410000    -2.6501470000
H      -4.4840240000    -5.3783220000    -2.8982900000
H      -5.2310470000    -3.8774050000    -3.4274540000
H      -3.6138160000    -3.8598210000    -2.7277240000
C      -7.1255050000    -4.7878370000    -0.2926480000
H      -7.9213900000    -4.5750510000    -1.0069810000
H      -7.0715560000    -5.8744560000    -0.1751230000
H      -7.4365460000    -4.3796700000     0.6740320000
C      -6.5626490000     2.6153700000    -1.6155440000
H      -7.2915380000     1.9048070000    -2.0190560000
H      -7.1014070000     3.5503590000    -1.4418540000
H      -5.8390630000     2.7965770000    -2.4184250000
C      -6.4923420000     2.2261930000     1.8109530000
H      -6.6877500000     3.2865310000     1.9921650000
H      -7.4437580000     1.7060470000     1.9663370000
H      -5.8129570000     1.8830090000     2.5972630000
C      -4.7014940000     5.2189180000    -0.2819320000
H      -5.2394340000     5.0341150000    -1.2194940000
H      -5.3295280000     4.8366880000     0.5274880000
H      -4.7788100000     6.3145730000    -0.2252250000
C      -2.9861880000     3.6576160000    -2.7340420000
H      -3.7542870000     4.2124270000    -3.2799490000
H      -2.0218660000     4.1007750000    -2.9958160000
H      -2.9914680000     2.6358610000    -3.1197980000
C      -3.2180160000     6.2314610000     2.4741390000
H      -3.7993210000     7.1446370000     2.6253440000
H      -3.7983310000     5.4000700000     2.8827540000
H      -2.3169720000     6.3233240000     3.0874080000
C      -2.0640610000     7.3212120000    -0.6147910000
H      -2.5806470000     8.2800720000    -0.5242410000
H      -1.0046940000     7.5129530000    -0.4157500000
H      -2.1389740000     7.0076320000    -1.6607400000
C       1.7950840000     6.4704750000     1.0227220000
H       0.8420200000     6.6664260000     1.5282140000
H       2.5238360000     6.3033950000     1.8229810000
H       2.0768800000     7.3856000000     0.5010920000
C       0.9113820000     4.9999840000    -2.0099110000
H      -0.0700330000     5.4833750000    -2.0436880000
H       1.5754090000     5.5692370000    -2.6644060000
H       0.7974300000     4.0014100000    -2.4381470000
C       4.7055010000     6.4737080000    -0.4225620000
H       4.4092890000     7.3003190000     0.2239030000
H       5.7190920000     6.6818510000    -0.7756730000
H       4.0516290000     6.4980920000    -1.3009910000
C       5.1828800000     4.3467690000     2.3220260000
H       5.1832180000     3.2777660000     2.5393060000
H       6.1851560000     4.7268140000     2.5369220000
H       4.5036750000     4.8232490000     3.0348850000
C       8.1069440000    -2.6505980000     0.0845450000
H       8.9380060000    -2.9957600000    -0.5346660000
H       8.4653440000    -1.8075450000     0.6816060000
H       7.8776840000    -3.4572480000     0.7871640000
C       5.9383880000    -3.1035760000    -2.5735210000
H       5.2572310000    -3.9141680000    -2.3005580000
H       5.4214930000    -2.4711360000    -3.2976050000
H       6.7904580000    -3.5610200000    -3.0830560000
C      -7.9657480000    -1.7109460000    -0.8301090000
H      -7.5978020000    -2.1311700000    -1.7722970000
H      -8.7480170000    -2.3777630000    -0.4642270000
H      -8.4415310000    -0.7584620000    -1.0880320000
C      -6.9098460000    -1.4946760000     2.4150770000
H      -7.9519700000    -1.2068720000     2.5840470000
H      -6.7997740000    -2.5158740000     2.7887630000
H      -6.2916790000    -0.8408570000     3.0323840000
187
n16m7_γ_2o4 E(M06-2X) = -8258.937117
O       2.9885490000     3.9039740000    -0.0077400000
Al      4.1078130000     3.0057160000    -1.2358660000
O       4.2555350000     1.3578210000    -0.5271630000
O       5.2736770000    -1.1290540000     0.0739720000
Al      5.9062470000     0.5626260000    -0.1436030000
Al     -3.5422540000     3.5613500000    -0.8522970000
O       0.5714730000     3.7090600000     0.7905850000
O      -4.0310390000     2.0434070000    -0.0149390000
O      -2.1765310000     4.2787590000     0.1194430000
Al     -1.1254320000     3.2970140000     1.1603010000
Al     -5.8348090000     1.5956610000     0.1350320000
Al      1.9714140000     2.6197920000     0.9386890000
Al     -2.8552140000     0.8136190000     0.5836410000
O       1.5742720000     1.4204210000    -0.3404770000
O      -2.8562040000    -0.5511890000    -0.6507580000
O      -1.2776070000     1.6729280000     0.3418000000
O      -5.5926900000    -0.2085650000    -0.0524150000
Al     -0.1038530000     0.9899500000    -0.8358680000
Al     -4.4947990000    -1.0436410000    -1.1758170000
Al      2.8661180000     0.2323450000    -0.8031750000
Al     -1.4984580000    -1.6989470000    -0.9980480000
Al      4.0475550000    -1.8027250000     1.1816680000
Al     -0.4936260000    -4.3030290000     0.4465140000
O       2.6086500000    -0.9836870000     0.5229560000
O      -1.8146680000    -3.0079060000     0.2156050000
O       4.1100780000    -3.4021660000     0.1716180000
O      -0.1051770000    -0.7654160000    -0.3545300000
O      -4.7790460000    -2.6225300000    -0.1228730000
O       1.0481570000    -3.2676560000     0.2703410000
Al      0.9356180000    -1.5565740000     0.8765350000
Al     -3.4156560000    -3.3236830000     0.9876610000
Al      2.4661170000    -4.0120190000    -0.5460800000
Al      5.8188580000    -2.6971600000    -0.6904450000
Al      4.5355010000    -5.1925530000     0.6993790000
Al     -5.1395040000    -4.3502050000    -0.8368440000
Al     -6.4589490000    -1.6666650000     0.5987900000
Al     -3.0081070000     5.8827470000     0.3723960000
Al      1.3029640000     5.0112390000    -0.2609080000
Al      4.4332380000     4.9810500000     0.5914930000
C      -1.5238040000     3.3045530000     3.0664860000
H      -1.1553790000     4.2251220000     3.5276000000
H      -2.5955370000     3.2525720000     3.2718780000
H      -1.0501580000     2.4674130000     3.5874930000
C       2.6376360000     1.8712060000     2.5936480000
H       3.6338960000     1.4495370000     2.4298630000
H       2.7134220000     2.5965520000     3.4044830000
H       1.9903310000     1.0551980000     2.9283010000
C      -3.1713750000     0.1684180000     2.3878020000
H      -2.4585170000    -0.6009940000     2.6919790000
H      -3.1043860000     0.9766560000     3.1188080000
H      -4.1742740000    -0.2567510000     2.4714910000
C      -0.5314370000     1.2455080000    -2.7160530000
H      -0.7266090000     2.2932190000    -2.9521770000
H       0.2844040000     0.9065930000    -3.3605270000
H      -1.4261380000     0.6865530000    -3.0086410000
C       2.6907970000    -0.5926680000    -2.5513780000
H       2.8524010000     0.1021840000    -3.3780360000
H       3.4090010000    -1.4071250000    -2.6664060000
H       1.6963780000    -1.0319800000    -2.6747000000
C       4.1821030000    -1.9843680000     3.1016990000
H       3.3856660000    -2.6201100000     3.4973170000
H       5.1333670000    -2.4232120000     3.4086240000
H       4.0873340000    -1.0089990000     3.5857860000
C       0.3336860000    -1.3520030000     2.7142570000
H       1.1243920000    -1.5258780000     3.4480310000
H      -0.0584330000    -0.3447760000     2.8858380000
H      -0.4779270000    -2.0506230000     2.9373400000
C      -1.2635560000    -2.3055240000    -2.8357080000
H      -1.0407410000    -3.3742020000    -2.8905380000
H      -2.1286190000    -2.1196480000    -3.4749960000
H      -0.4237790000    -1.7701800000    -3.2880710000
C      -4.9058600000    -1.0738540000    -3.0662860000
H      -4.3342560000    -1.7926740000    -3.6513380000
H      -5.9677180000    -1.2762440000    -3.2248670000
H      -4.7062140000    -0.0787470000    -3.4761140000
C       3.5867840000     3.0838650000    -3.1006180000
H       3.4526560000     4.1096310000    -3.4506870000
H       4.3442970000     2.6095220000    -3.7306510000
H       2.6437470000     2.5582360000    -3.2727260000
C       5.8568330000     4.0025440000    -0.8242290000
H       6.4093540000     3.1051920000    -1.1350440000
H       6.0238750000     4.7465100000    -1.6046630000
H       6.4566540000     4.3062660000     0.0449010000
C       6.9994800000     0.5179840000    -1.7859750000
H       6.3810510000     0.3212590000    -2.6687460000
H       7.5848910000     1.4173150000    -1.9933870000
H       7.7277820000    -0.2997510000    -1.7316320000
C       6.6051240000     1.2622100000     1.5547360000
H       7.5344430000     0.7435590000     1.8101800000
H       6.8415220000     2.3294550000     1.5274220000
H       5.9226730000     1.1097560000     2.3969070000
C       5.9395950000    -2.8655380000    -2.6279600000
H       5.2846830000    -2.2090420000    -3.2006580000
H       6.9664610000    -2.6229810000    -2.9185100000
H       5.7553850000    -3.8933800000    -2.9495540000
C       7.2146970000    -3.3544640000     0.5325640000
H       7.5414250000    -4.3894160000     0.4260860000
H       8.0986280000    -2.7301080000     0.3551270000
H       6.9496900000    -3.1931180000     1.5829010000
C       5.3974180000    -6.0568240000    -0.8391430000
H       6.4095490000    -5.7245400000    -1.0713550000
H       5.4537390000    -7.1353470000    -0.6590390000
H       4.7958660000    -5.9266750000    -1.7453270000
C       4.9182020000    -5.4082550000     2.5965920000
H       4.9297780000    -6.4707530000     2.8557130000
H       5.8936780000    -5.0019670000     2.8710440000
H       4.1700640000    -4.9290490000     3.2314340000
C       2.4763930000    -5.8419390000     0.4867250000
H       1.9624580000    -5.7111000000     1.4415570000
H       1.7173860000    -6.1494030000    -0.2458240000
H       3.0441290000    -6.7788240000     0.5654870000
C       2.4548610000    -4.1234390000    -2.4861480000
H       3.3743050000    -3.7502500000    -2.9392960000
H       2.3362130000    -5.1639240000    -2.8021630000
H       1.6231030000    -3.5561910000    -2.9111730000
C      -0.5486550000    -5.0135130000     2.2888010000
H      -0.3519440000    -6.0904400000     2.2887860000
H       0.2330060000    -4.5449010000     2.8962940000
H      -1.4830820000    -4.8686190000     2.8355450000
C      -0.6513710000    -5.5499170000    -1.0813790000
H       0.0715930000    -5.4004870000    -1.8886780000
H      -0.5775040000    -6.5957920000    -0.7676790000
H      -1.6384320000    -5.4274920000    -1.5412020000
C      -3.8129140000    -5.3423870000     0.5856070000
H      -3.8062820000    -6.0400520000    -0.2627660000
H      -2.8145360000    -5.5291200000     1.0020070000
H      -4.5107620000    -5.7370510000     1.3264660000
C      -3.5650970000    -3.1280000000     2.9179070000
H      -4.2676620000    -2.3654710000     3.2432790000
H      -3.8891620000    -4.0800180000     3.3493500000
H      -2.5966350000    -2.8851890000     3.3594660000
C      -4.3858570000    -4.4872860000    -2.6320110000
H      -4.2285560000    -5.5365920000    -2.8988940000
H      -5.0443930000    -4.0593710000    -3.3912120000
H      -3.4171230000    -3.9867260000    -2.7203940000
C      -6.8206540000    -5.1373540000    -0.2262770000
H      -7.6463100000    -4.9679210000    -0.9180070000
H      -6.6934980000    -6.2195190000    -0.1253410000
H      -7.1331980000    -4.7618350000     0.7530780000
C      -7.8586460000    -2.1149950000    -0.7049960000
H      -8.5876150000    -2.8328150000    -0.3257560000
H      -8.4009570000    -1.1941860000    -0.9457860000
H      -7.4868000000    -2.5054230000    -1.6583140000
C      -6.7492980000    -1.8519630000     2.5187550000
H      -6.5426440000    -2.8601050000     2.8865950000
H      -6.1774450000    -1.1485210000     3.1261670000
H      -7.8088460000    -1.6563380000     2.7097430000
C      -6.7574400000     2.2908790000    -1.4672860000
H      -7.4752740000     1.5433920000    -1.8210440000
H      -7.3264560000     3.2041040000    -1.2757880000
H      -6.0871990000     2.4907890000    -2.3106110000
C      -6.5144620000     1.9262160000     1.9496490000
H      -6.7900280000     2.9715140000     2.1142010000
H      -7.4103520000     1.3332960000     2.1628720000
H      -5.7724050000     1.6639350000     2.7097270000
C      -4.9511540000     5.0097150000    -0.3002130000
H      -5.5437630000     4.7710160000    -1.1911020000
H      -5.5018870000     4.6280770000     0.5645210000
H      -5.0760510000     6.1019560000    -0.2680700000
C      -3.3086030000     3.4237840000    -2.7853360000
H      -4.1692790000     3.8523800000    -3.3062030000
H      -2.4228010000     3.9633500000    -3.1303610000
H      -3.2100830000     2.3890900000    -3.1211790000
C      -3.3116820000     6.3218020000     2.2533060000
H      -3.9693620000     7.1884550000     2.3602590000
H      -3.7667680000     5.4921710000     2.7997610000
H      -2.3781200000     6.5699190000     2.7666270000
C      -2.4288260000     7.1633120000    -0.9935150000
H      -2.9957430000     8.0972920000    -0.9649310000
H      -1.3740780000     7.4294060000    -0.8705990000
H      -2.5355330000     6.7467190000    -1.9998280000
C       1.4099650000     6.6272590000     0.8382610000
H       0.4065910000     6.8041000000     1.2445220000
H       2.0710050000     6.5356830000     1.7061340000
H       1.6987590000     7.5250580000     0.2911370000
C       0.7616230000     4.9159700000    -2.1285930000
H      -0.2983160000     5.1827330000    -2.1973890000
H       1.3112060000     5.5995240000    -2.7797000000
H       0.8713820000     3.9087240000    -2.5367040000
C       4.4554140000     6.7300400000    -0.2802400000
H       4.0638820000     7.5247000000     0.3552490000
H       5.4809970000     7.0000400000    -0.5474940000
H       3.8738930000     6.7387370000    -1.2084500000
C       4.8599840000     4.5731940000     2.4467650000
H       5.0123960000     3.5062050000     2.6215240000
H       5.7706920000     5.0901120000     2.7610810000
H       4.0610290000     4.9037570000     3.1167290000
178
n16m6_α_o3_anion E(M06-2X) = -7936.785094
Al      4.2071110000     3.4430320000    -1.0994530000
Al      6.8879240000    -0.9820960000     0.1491360000
Al      5.5140370000     1.2518230000     0.7666870000
Al      1.5444320000     2.9398840000     0.4143190000
Al      4.1400180000    -4.6442930000     1.7958490000
Al      0.9957700000    -1.6208380000     0.1979910000
Al      3.0213130000    -3.9150720000    -0.5188790000
Al     -2.3250190000     1.0503300000     0.6270400000
Al      0.0384000000     0.9308630000    -1.6133040000
Al     -3.9396420000    -1.5580150000     1.0481660000
Al     -1.7539110000    -1.4333000000    -1.2355990000
Al      3.8204530000    -1.4049370000     1.4134380000
Al     -5.1201420000    -4.0911420000    -0.6959110000
Al      2.9632520000     0.5562290000    -0.9293180000
Al      0.1378640000    -3.8235920000    -1.8161680000
Al     -1.3764530000     3.5448640000    -0.8745270000
Al      1.5405770000     5.4387780000    -0.6793860000
Al     -1.0541050000     5.0984550000     1.3192760000
Al     -4.0631490000     3.6106760000     0.8675510000
Al     -2.4903990000    -4.2468180000    -0.0725390000
Al     -5.3194840000     0.9344120000    -0.3592620000
Al     -7.0640610000    -0.4888320000     1.1049670000
O       5.2746630000    -0.5443740000     0.8446160000
O       1.4100400000    -3.1628180000    -0.6626490000
O       1.4767470000     1.5948200000    -0.7796920000
O      -5.3818870000    -0.6924730000     0.4479600000
O      -3.8887300000    -3.1431440000     0.2338210000
O       2.5672030000    -0.7219020000     0.2975270000
O      -0.0848900000    -0.7431000000    -0.9662290000
O       4.1963400000     1.7284210000    -0.3499950000
O      -1.3845140000    -3.1731280000    -0.9854480000
O       0.1665500000     4.1907950000     0.0176800000
O      -2.6302870000    -0.6756290000     0.1563230000
O       3.8907920000    -3.1021710000     0.8458770000
O      -1.2859970000     1.7596680000    -0.6973100000
O      -3.9564170000     1.8094680000     0.4087670000
O       2.7002440000     4.0866060000    -0.3250700000
O      -2.3198140000     4.0200320000     0.5599070000
C       0.0384970000     1.2266580000    -3.5385020000
H       0.6359410000     2.1094370000    -3.7870690000
H      -0.9647470000     1.3808820000    -3.9403470000
H       0.4824120000     0.3819530000    -4.0716330000
C      -1.6507060000     1.2212730000     2.4441220000
H      -2.4365380000     0.9426850000     3.1519720000
H      -1.3516970000     2.2440460000     2.6832360000
H      -0.8029280000     0.5620800000     2.6364100000
C       1.8552830000     2.3659340000     2.2426090000
H       1.0154310000     1.8511370000     2.7092590000
H       2.1433560000     3.2020930000     2.8836560000
H       2.6981060000     1.6665590000     2.2289520000
C      -4.4662850000     3.8186080000     2.7815540000
H      -5.4823110000     3.4908720000     3.0229950000
H      -4.3845700000     4.8598050000     3.1096980000
H      -3.7813430000     3.2285940000     3.3976730000
C      -5.1898740000     4.5021190000    -0.5005180000
H      -5.3711830000     3.8904810000    -1.3914460000
H      -4.6773520000     5.4054070000    -0.8484490000
H      -6.1657460000     4.8224550000    -0.1241610000
C       3.1957190000    -0.3058120000    -2.6617670000
H       2.4255440000    -1.0676350000    -2.8296390000
H       4.1582890000    -0.8273780000    -2.6854920000
H       3.1739870000     0.3858300000    -3.5056900000
C      -6.2321040000    -5.1652350000     0.5119120000
H      -6.9128560000    -5.8359730000    -0.0185390000
H      -6.8497250000    -4.5235050000     1.1479900000
H      -5.6174420000    -5.7744870000     1.1809810000
C       0.2405410000    -1.9827560000     1.9641800000
H       0.6073010000    -2.9423740000     2.3430870000
H      -0.8515740000    -2.0486540000     1.9342070000
H       0.5003000000    -1.2226570000     2.7041880000
C      -1.6663200000    -5.1362300000     1.4569220000
H      -1.8973740000    -6.2027580000     1.5119690000
H      -1.9936660000    -4.6775020000     2.3941560000
H      -0.5786550000    -5.0321470000     1.4137850000
C       5.5839730000     2.1933800000     2.4757050000
H       4.9322580000     3.0704870000     2.4772370000
H       6.5948340000     2.5332620000     2.7164520000
H       5.2559160000     1.5422000000     3.2908250000
C       3.5238550000    -1.2281540000     3.3337450000
H       4.4269210000    -1.4904080000     3.8938410000
H       2.7173460000    -1.8714890000     3.6912200000
H       3.2645350000    -0.2011970000     3.6053160000
C       0.3428530000    -2.9940660000    -3.5879630000
H       0.3251210000    -1.9016250000    -3.5496230000
H      -0.4407550000    -3.3065180000    -4.2847100000
H       1.3022980000    -3.2782650000    -4.0324150000
C      -7.1678430000     1.6045140000     0.4068630000
H      -7.7122250000     1.6421580000     1.3603840000
H      -7.9107200000     1.6060720000    -0.3927310000
H      -6.7204030000     2.6081070000     0.3963910000
C      -2.5932320000    -0.9538570000    -2.9245300000
H      -2.8093420000     0.1154750000    -2.9870050000
H      -3.5542830000    -1.4703500000    -3.0143060000
H      -1.9863600000    -1.2240980000    -3.7908190000
C       3.8815770000    -4.2122060000    -2.2439550000
H       3.2513700000    -4.8560500000    -2.8670140000
H       4.8517510000    -4.7061570000    -2.1462170000
H       4.0321420000    -3.2831950000    -2.7986660000
C      -3.4666990000    -5.4563340000    -1.4621010000
H      -4.4386570000    -5.9463730000    -1.6171630000
H      -2.8422870000    -6.3180850000    -1.1955250000
H      -3.1420140000    -5.1187110000    -2.4496940000
C      -3.7812400000    -1.6597850000     2.9902370000
H      -4.1477320000    -0.7562730000     3.4825390000
H      -2.7475470000    -1.8106460000     3.3121000000
H      -4.3688380000    -2.4982750000     3.3759390000
C       3.9138330000     3.2584750000    -3.0399020000
H       3.9443540000     4.2294490000    -3.5434780000
H       2.9335780000     2.8224930000    -3.2590480000
H       4.6645810000     2.6222800000    -3.5186640000
C      -5.4260980000     1.0931250000    -2.3038020000
H      -6.3288490000     1.6407690000    -2.5891110000
H      -5.4551500000     0.1271690000    -2.8121370000
H      -4.5735470000     1.6464160000    -2.7055940000
C      -5.7938110000    -3.2088250000    -2.3065510000
H      -5.1135700000    -3.2876940000    -3.1578320000
H      -5.9298850000    -2.1432910000    -2.0956780000
H      -6.7650130000    -3.6026980000    -2.6154200000
C      -7.1478480000    -0.5014120000     3.0639570000
H      -6.8553420000    -1.4695230000     3.4797900000
H      -8.1586910000    -0.2900490000     3.4244680000
H      -6.4788560000     0.2460910000     3.4994270000
C      -8.3877440000    -1.3928430000    -0.0290270000
H      -8.2270030000    -1.1513000000    -1.0839440000
H      -9.4155780000    -1.1165710000     0.2212070000
H      -8.3186970000    -2.4815950000     0.0613620000
C      -1.8204200000     4.2326410000    -2.6291690000
H      -1.9264400000     5.3194820000    -2.6070130000
H      -2.7842830000     3.8144060000    -2.9353320000
H      -1.0898140000     3.9803260000    -3.3982540000
C      -1.4112860000     6.8969130000     0.6024240000
H      -2.4881730000     7.0872590000     0.6666670000
H      -0.9006010000     7.6944950000     1.1438770000
H      -1.1433800000     6.9994400000    -0.4555470000
C      -0.6073990000     4.8018350000     3.1989900000
H      -0.0639660000     5.6606760000     3.6018590000
H      -1.5371460000     4.7095330000     3.7702940000
H      -0.0161890000     3.9096850000     3.4031070000
C       1.2607400000     5.7524650000    -2.5918590000
H       0.3647010000     6.3395150000    -2.8065560000
H       2.1120870000     6.3004050000    -3.0076900000
H       1.1861840000     4.8144850000    -3.1490830000
C       1.8420730000     6.8710120000     0.6298530000
H       1.3330600000     7.8048940000     0.3879440000
H       1.5534150000     6.5922950000     1.6489230000
H       2.9176300000     7.0745580000     0.6618110000
C       5.8310440000     4.3801070000    -0.4701180000
H       6.7102850000     4.1388280000    -1.0741990000
H       5.6672770000     5.4578260000    -0.5781350000
H       6.0889640000     4.2179810000     0.5805930000
C       7.2712850000     1.2005100000    -0.3486210000
H       6.9819230000     1.4098390000    -1.3819260000
H       7.6082360000     2.1488100000     0.0877070000
H       8.2204530000     0.6498470000    -0.4090260000
C       2.7277510000    -5.7366410000     0.5042170000
H       1.7404970000    -5.6925190000     0.9710630000
H       2.5913380000    -6.2061270000    -0.4770560000
H       3.2820700000    -6.5247360000     1.0319110000
C       0.0689730000    -5.8025840000    -1.7535700000
H       0.9973280000    -6.2349940000    -2.1414000000
H      -0.0991790000    -6.2420210000    -0.7656640000
H      -0.7219850000    -6.1654250000    -2.4180300000
C       6.8193640000    -1.8360620000    -1.6084400000
H       6.0962840000    -2.6570580000    -1.5981620000
H       6.5084500000    -1.1465750000    -2.3972050000
H       7.7838390000    -2.2593350000    -1.8996510000
C       8.1740980000    -1.4573680000     1.5515870000
H       7.9470050000    -2.4362070000     1.9828080000
H       9.2015820000    -1.5044040000     1.1809480000
H       8.1500700000    -0.7328620000     2.3708650000
C       5.9434160000    -5.3578890000     1.4836320000
H       6.6929650000    -4.8284990000     2.0784130000
H       6.0238480000    -6.4166850000     1.7453410000
H       6.2380310000    -5.2557280000     0.4348000000
C       3.2595060000    -4.7332070000     3.5426790000
H       3.2229550000    -5.7660140000     3.9021010000
H       3.7872690000    -4.1469630000     4.2988170000
H       2.2314530000    -4.3633830000     3.5082160000
178
n16m6_α_o4a_anion E(M06-2X) = -7936.788016
Al      3.9388960000     3.7338340000    -1.1858200000
Al      6.2163060000    -1.6138830000     0.1939590000
Al      5.5956840000     1.6517260000     0.5232490000
Al      1.3541030000     3.0748460000     0.4045610000
Al      4.8883980000    -4.1710420000     1.6601370000
Al      1.0681820000    -1.4586750000     0.2633890000
Al      3.3687530000    -3.5585650000    -0.4503790000
Al     -2.3902980000     0.9167700000     0.6933490000
Al     -0.0738280000     0.9637550000    -1.5852260000
Al     -3.9045600000    -1.7603500000     1.0155090000
Al     -1.6583640000    -1.5860290000    -1.1559530000
Al      3.8734040000    -0.9169490000     1.4485150000
Al     -4.7733010000    -4.4353940000    -0.7111330000
Al      2.8957180000     0.8098900000    -0.9653560000
Al      0.4556120000    -3.8236220000    -1.6074730000
Al     -1.6413150000     3.4794190000    -0.7915560000
Al      1.1552840000     5.5544770000    -0.7090050000
Al     -1.3435650000     5.0314470000     1.4020110000
Al     -4.2713220000     3.3538880000     1.0234030000
Al     -2.1887930000    -4.3696290000     0.1073300000
Al     -5.2972790000     0.6609120000    -0.4376990000
Al     -7.0936500000    -0.9062320000     0.8075390000
O       5.2936150000    -0.1532550000     0.7164150000
O       1.7017220000    -2.9618810000    -0.5365650000
O       1.3312080000     1.7252960000    -0.7909480000
O      -5.3520800000    -1.0000430000     0.3037820000
O      -3.6769580000    -3.3483620000     0.2355470000
O       2.5723100000    -0.4621750000     0.3244510000
O      -0.0679660000    -0.7190680000    -0.9321930000
O       4.0682290000     2.0323470000    -0.4352670000
O      -1.0834180000    -3.2547400000    -0.7600480000
O      -0.1204860000     4.2267160000     0.0480730000
O      -2.5973110000    -0.8151330000     0.1865810000
O       4.4881040000    -2.5770210000     0.6984970000
O      -1.4243520000     1.7013310000    -0.6364470000
O      -4.0705690000     1.5758780000     0.4970970000
O       2.4059060000     4.2881260000    -0.3660790000
O      -2.5612870000     3.8681520000     0.6852990000
C      -0.2088980000     1.2225040000    -3.5121130000
H       0.4408540000     2.0399080000    -3.8388050000
H      -1.2276250000     1.4726020000    -3.8185590000
H       0.0936160000     0.3287500000    -4.0638840000
C      -1.7121610000     1.0992300000     2.5075910000
H      -2.4617590000     0.7363600000     3.2164980000
H      -1.5062190000     2.1406730000     2.7617980000
H      -0.8042450000     0.5208050000     2.6808620000
C       1.7254840000     2.5022440000     2.2212230000
H       0.9696470000     1.8466670000     2.6556350000
H       1.8753620000     3.3477210000     2.8954350000
H       2.6723780000     1.9527740000     2.1890110000
C      -4.6468740000     3.4777000000     2.9492880000
H      -5.6209720000     3.0474990000     3.2022290000
H      -4.6602040000     4.5154430000     3.2973160000
H      -3.8947280000     2.9462750000     3.5393890000
C      -5.4565790000     4.2593090000    -0.2843340000
H      -5.5480320000     3.7376750000    -1.2430760000
H      -5.0229200000     5.2391820000    -0.5122860000
H      -6.4697370000     4.4449050000     0.0833830000
C       3.0542230000    -0.1032270000    -2.6850300000
H       2.4671570000    -1.0283690000    -2.7143370000
H       4.0946060000    -0.3693370000    -2.8908740000
H       2.7221560000     0.5248490000    -3.5152380000
C      -5.8674970000    -5.5236500000     0.4998390000
H      -6.4395680000    -6.2969150000    -0.0191520000
H      -6.5903500000    -4.9005430000     1.0361100000
H      -5.2520630000    -6.0159400000     1.2584770000
C       0.3489330000    -1.8744700000     2.0351640000
H       0.6868650000    -2.8648440000     2.3593030000
H      -0.7451690000    -1.9010340000     2.0250390000
H       0.6460750000    -1.1598850000     2.8055260000
C      -1.4761330000    -5.1361630000     1.7531740000
H      -1.9341530000    -6.0968930000     2.0010830000
H      -1.6600870000    -4.4591480000     2.5924200000
H      -0.3952690000    -5.2879860000     1.6948880000
C       5.4647330000     2.4887870000     2.3090060000
H       4.8297650000     3.3795920000     2.2949510000
H       6.4464480000     2.7993100000     2.6787760000
H       5.0434390000     1.8111270000     3.0597680000
C       3.5335280000    -0.9123180000     3.3558620000
H       4.4687840000    -0.9560900000     3.9186150000
H       2.9027660000    -1.7388410000     3.6853560000
H       3.0260250000     0.0168260000     3.6291690000
C       0.5607300000    -3.0918950000    -3.4287680000
H       0.3539400000    -2.0187670000    -3.4754130000
H      -0.1373300000    -3.5856100000    -4.1113040000
H       1.5656430000    -3.2376700000    -3.8386570000
C      -7.2593530000     1.1851040000     0.1047800000
H      -7.9760200000     1.1054460000     0.9345400000
H      -7.8458660000     1.2010290000    -0.8158940000
H      -6.8983700000     2.2107820000     0.2572470000
C      -2.5533230000    -1.4650510000    -2.8799700000
H      -2.3428150000    -0.5432450000    -3.4254550000
H      -3.6367050000    -1.5192090000    -2.7474160000
H      -2.2511050000    -2.2955860000    -3.5230680000
C       4.1257720000    -4.0567860000    -2.1691170000
H       3.5357940000    -4.8612330000    -2.6192360000
H       5.1580920000    -4.4038070000    -2.0948150000
H       4.1055160000    -3.2162150000    -2.8668290000
C      -2.9611770000    -5.7012510000    -1.2939350000
H      -3.8813600000    -6.2763880000    -1.4718910000
H      -2.2845870000    -6.4981000000    -0.9605750000
H      -2.6145870000    -5.3779640000    -2.2791360000
C      -3.8443820000    -1.8121590000     2.9644710000
H      -4.2696820000    -0.9111010000     3.4127500000
H      -2.8219920000    -1.9113960000     3.3396220000
H      -4.4160350000    -2.6637530000     3.3448800000
C       3.5442630000     3.4880150000    -3.1072030000
H       3.4813920000     4.4442050000    -3.6355090000
H       2.5833900000     2.9844350000    -3.2599510000
H       4.3076030000     2.8883460000    -3.6126820000
C      -5.1297640000     0.8731350000    -2.3693580000
H      -5.6572640000     1.7712130000    -2.7034680000
H      -5.5398900000     0.0262870000    -2.9254580000
H      -4.0830040000     0.9828360000    -2.6659170000
C      -5.4184530000    -3.7257140000    -2.4135610000
H      -4.6408600000    -3.6688620000    -3.1780890000
H      -5.7942980000    -2.7087710000    -2.2597400000
H      -6.2456210000    -4.3178500000    -2.8127720000
C      -7.3231810000    -0.9426300000     2.7546600000
H      -6.9973350000    -1.8946990000     3.1832630000
H      -8.3678240000    -0.8017860000     3.0460570000
H      -6.7352990000    -0.1595890000     3.2417050000
C      -8.2708270000    -1.8759500000    -0.4278720000
H      -8.0708800000    -1.5980410000    -1.4666390000
H      -9.3295060000    -1.6850330000    -0.2327120000
H      -8.1233050000    -2.9582570000    -0.3550540000
C      -2.2133230000     4.1334930000    -2.5224100000
H      -2.4414570000     5.2009610000    -2.4799460000
H      -3.1322250000     3.6104480000    -2.8058460000
H      -1.4817260000     3.9773180000    -3.3159460000
C      -1.8670810000     6.8055910000     0.7302620000
H      -2.9477400000     6.9237530000     0.8659950000
H      -1.3760620000     7.6330800000     1.2442860000
H      -1.6750040000     6.9295200000    -0.3418130000
C      -0.8005010000     4.7598500000     3.2601900000
H      -0.1293230000     5.5592270000     3.5863070000
H      -1.6947400000     4.8145650000     3.8903770000
H      -0.3126250000     3.8101890000     3.4753090000
C       0.7791110000     5.8117120000    -2.6137010000
H      -0.1758870000     6.3086120000    -2.8007820000
H       1.5601120000     6.4315550000    -3.0649870000
H       0.7762240000     4.8632020000    -3.1579810000
C       1.3834530000     7.0343670000     0.5607630000
H       0.7919390000     7.9187670000     0.3201810000
H       1.1559060000     6.7558920000     1.5949310000
H       2.4394980000     7.3236640000     0.5471390000
C       5.4817260000     4.8356410000    -0.6441860000
H       6.3440750000     4.6764900000    -1.2966180000
H       5.2114720000     5.8942220000    -0.7235490000
H       5.8130550000     4.6748910000     0.3856690000
C       7.2248250000     1.7903510000    -0.5842950000
H       7.0061200000     1.6290800000    -1.6451030000
H       7.6983010000     2.7710400000    -0.4973890000
H       7.9799740000     1.0490280000    -0.2959440000
C       3.1074200000    -5.1489480000     0.9097500000
H       2.2147040000    -4.8794320000     1.4801170000
H       2.7645490000    -5.7202430000     0.0387760000
H       3.6129950000    -5.9346260000     1.4859760000
C       0.5708260000    -5.7938410000    -1.4272740000
H       1.5393730000    -6.1713150000    -1.7714880000
H       0.4081920000    -6.1922530000    -0.4213320000
H      -0.1697980000    -6.2560530000    -2.0876920000
C       6.3881150000    -5.0809610000     0.7718460000
H       7.2576290000    -5.1499800000     1.4292830000
H       6.1117120000    -6.0996630000     0.4840320000
H       6.7194550000    -4.5751470000    -0.1397710000
C       4.6139500000    -4.1144940000     3.5929290000
H       4.9493980000    -5.0631610000     4.0235440000
H       5.1766320000    -3.3211790000     4.0877850000
H       3.5640390000    -3.9869780000     3.8649970000
C       7.4813660000    -2.1040590000     1.6189720000
H       7.0081260000    -2.4009550000     2.5619700000
H       8.1788030000    -2.8943480000     1.3371540000
H       8.0720100000    -1.2119050000     1.8532800000
C       6.6429980000    -1.7928300000    -1.7013780000
H       7.3754070000    -1.0232360000    -1.9635760000
H       7.0913230000    -2.7617030000    -1.9349340000
H       5.7850180000    -1.6589800000    -2.3603440000
178
n16m6_α_o4b_anion E(M06-2X) = -7936.789912
Al      4.0874420000     3.5826840000    -1.0281770000
Al      6.9538910000    -0.7546980000     0.1118460000
Al      5.4982460000     1.4141680000     0.7876950000
Al      1.4247060000     2.9205330000     0.4189140000
Al      4.3223170000    -4.5130530000     1.8779140000
Al      1.0921520000    -1.6190140000     0.2004680000
Al      3.1631890000    -3.8791400000    -0.4436020000
Al     -2.3154470000     0.9143020000     0.5462930000
Al      0.0720140000     0.8615230000    -1.6643330000
Al     -3.6488880000    -1.8538660000     0.9958610000
Al     -1.6236570000    -1.5740780000    -1.3187650000
Al      3.9095220000    -1.2962150000     1.4141290000
Al     -5.6604380000    -2.9776180000    -0.4535230000
Al      2.9930200000     0.6292140000    -0.9286160000
Al      0.2928080000    -3.9219280000    -1.7584710000
Al     -1.4647110000     3.4223900000    -0.9511440000
Al      1.3357300000     5.4544470000    -0.5947420000
Al     -1.3187710000     4.9440250000     1.2750050000
Al     -4.2365870000     3.3193860000     0.6716250000
Al     -2.6317300000    -4.4671650000    -0.5740940000
Al     -5.2910220000     0.5051510000    -0.4650900000
Al     -6.6954970000    -0.5216450000     1.5901610000
O       5.3321710000    -0.3920300000     0.8261810000
O       1.5328710000    -3.1751170000    -0.6010430000
O       1.4557320000     1.6003530000    -0.8012950000
O      -5.3383070000    -1.1624280000     0.4368620000
O      -3.8900730000    -3.1916540000    -0.1486700000
O       2.6376460000    -0.6693120000     0.2856190000
O       0.0026560000    -0.8055870000    -1.0015380000
O       4.1543890000     1.8567180000    -0.3143590000
O      -1.2828480000    -3.2920380000    -1.0368880000
O      -0.0033310000     4.1220830000     0.0152340000
O      -2.5306500000    -0.8181640000     0.0804590000
O       4.0210990000    -3.0017620000     0.8923380000
O      -1.2981820000     1.6453680000    -0.7670550000
O      -4.0130200000     1.5012680000     0.2772440000
O       2.5417490000     4.1409880000    -0.2573450000
O      -2.4970320000     3.7977730000     0.4579530000
C       0.0869940000     1.1616650000    -3.5881650000
H       0.6944610000     2.0379170000    -3.8344580000
H      -0.9130570000     1.3233730000    -3.9950250000
H       0.5246680000     0.3105150000    -4.1165120000
C      -1.7867510000     1.1350890000     2.4077490000
H      -2.6632740000     0.9803420000     3.0454200000
H      -1.4225310000     2.1406610000     2.6236130000
H      -1.0282280000     0.4191340000     2.7271260000
C       1.6951710000     2.3137450000     2.2422560000
H       0.8678420000     1.7406490000     2.6619070000
H       1.9203550000     3.1400520000     2.9198170000
H       2.5711020000     1.6562810000     2.2346100000
C      -4.7737540000     3.5690110000     2.5469250000
H      -5.7861450000     3.2026840000     2.7432710000
H      -4.7614740000     4.6280100000     2.8252910000
H      -4.1043690000     3.0454950000     3.2358260000
C      -5.3064880000     4.1348210000    -0.7858810000
H      -5.4130420000     3.5066500000    -1.6768090000
H      -4.8071200000     5.0514780000    -1.1175230000
H      -6.3134970000     4.4261610000    -0.4726780000
C       3.2807950000    -0.2030890000    -2.6665650000
H       2.5422950000    -0.9932690000    -2.8467710000
H       4.2619960000    -0.6885200000    -2.6857340000
H       3.2393870000     0.4938840000    -3.5054940000
C       0.3594140000    -1.8980150000     1.9910320000
H       0.7625060000    -2.8229950000     2.4168550000
H      -0.7288940000    -1.9996450000     1.9879980000
H       0.6146220000    -1.0882520000     2.6788790000
C      -2.1028900000    -5.4014820000     1.0816530000
H      -2.9431330000    -5.5019690000     1.7761690000
H      -1.3130170000    -4.8519160000     1.6062880000
H      -1.7207840000    -6.4073840000     0.8895610000
C       5.5233950000     2.3266810000     2.5142770000
H       4.7712270000     3.1185670000     2.5565800000
H       6.4936920000     2.7848210000     2.7234370000
H       5.3094790000     1.6280670000     3.3277620000
C       3.6290820000    -1.0795360000     3.3340270000
H       4.5408150000    -1.3291830000     3.8862880000
H       2.8309160000    -1.7207100000     3.7132510000
H       3.3700520000    -0.0497370000     3.5937190000
C       0.5536110000    -3.1126380000    -3.5392360000
H       0.5328660000    -2.0189890000    -3.5183950000
H      -0.2104280000    -3.4371970000    -4.2523800000
H       1.5257790000    -3.3993290000    -3.9535290000
C      -7.0830840000     1.2248880000     0.3438730000
H      -7.4661760000     1.5694140000     1.3133860000
H      -7.9402960000     0.9182620000    -0.2588810000
H      -6.7443860000     2.1759810000    -0.0899650000
C      -2.4201750000    -1.0758260000    -3.0256480000
H      -2.7646930000    -0.0397500000    -3.0665710000
H      -3.2886070000    -1.7158840000    -3.2121990000
H      -1.7229420000    -1.2300140000    -3.8518460000
C       4.0491380000    -4.1678870000    -2.1567350000
H       3.4709690000    -4.8700460000    -2.7661900000
H       5.0533730000    -4.5843260000    -2.0435640000
H       4.1319380000    -3.2427450000    -2.7329600000
C      -3.3803610000    -5.3986770000    -2.1464130000
H      -4.4537820000    -5.5861490000    -2.0218990000
H      -2.9158040000    -6.3672020000    -2.3446490000
H      -3.2701590000    -4.7928310000    -3.0521920000
C      -3.4324730000    -2.2108830000     2.8872510000
H      -3.1729260000    -1.3304650000     3.4763740000
H      -2.6374450000    -2.9496560000     3.0195720000
H      -4.3447130000    -2.6438610000     3.3056190000
C       3.8194770000     3.4217760000    -2.9743880000
H       3.7945710000     4.4017430000    -3.4604550000
H       2.8692580000     2.9303790000    -3.2082370000
H       4.6101840000     2.8404590000    -3.4585680000
C      -5.4663210000     0.5345090000    -2.4010110000
H      -6.5095210000     0.6996580000    -2.6846860000
H      -5.1321690000    -0.3746380000    -2.8959000000
H      -4.8803230000     1.3629900000    -2.8079450000
C      -5.9028300000     0.0920310000     3.2668610000
H      -5.6776640000    -0.7148850000     3.9661810000
H      -6.5728960000     0.7898800000     3.7778560000
H      -4.9712300000     0.6349280000     3.0775790000
C      -8.4230660000    -1.4192670000     1.3908920000
H      -8.5906510000    -1.7774020000     0.3708860000
H      -9.2230640000    -0.7077300000     1.6184880000
H      -8.5417410000    -2.2728330000     2.0594650000
C      -1.8770910000     4.1017290000    -2.7156910000
H      -2.0678990000     5.1767240000    -2.6857370000
H      -2.7868950000     3.6143760000    -3.0792920000
H      -1.0886490000     3.9197140000    -3.4467080000
C      -1.7505980000     6.7198660000     0.5424450000
H      -2.8384720000     6.8485200000     0.5527720000
H      -1.3149860000     7.5423090000     1.1118310000
H      -1.4355210000     6.8455850000    -0.4999610000
C      -0.9268940000     4.6694240000     3.1702280000
H      -0.5465320000     5.5953090000     3.6097660000
H      -1.8501250000     4.4134210000     3.6997530000
H      -0.2050830000     3.8809410000     3.3835560000
C       1.0960700000     5.8318220000    -2.5009750000
H       0.1714350000     6.3702590000    -2.7223350000
H       1.9226710000     6.4503950000    -2.8644410000
H       1.1014500000     4.9158720000    -3.0982620000
C       1.5111810000     6.8421010000     0.7839600000
H       0.9700110000     7.7612740000     0.5555840000
H       1.1909450000     6.5082810000     1.7768780000
H       2.5729780000     7.0936830000     0.8752740000
C       5.6527410000     4.5900450000    -0.3618450000
H       6.5530060000     4.3999690000    -0.9531060000
H       5.4391740000     5.6601220000    -0.4586770000
H       5.8994800000     4.4248600000     0.6910160000
C       7.2489870000     1.4653620000    -0.3316730000
H       6.9443070000     1.6978520000    -1.3557060000
H       7.5640920000     2.4085410000     0.1311300000
H       8.2115090000     0.9423120000    -0.4190510000
C       2.9266920000    -5.6717380000     0.6403750000
H       1.9475360000    -5.6348770000     1.1247930000
H       2.7759860000    -6.1640200000    -0.3279350000
H       3.5081020000    -6.4388680000     1.1697130000
C       0.3277620000    -5.8927790000    -1.6338600000
H       1.2381020000    -6.3090760000    -2.0784260000
H       0.2459150000    -6.2851220000    -0.6175620000
H      -0.5047250000    -6.3085690000    -2.2103690000
C       6.9095280000    -1.5612000000    -1.6688970000
H       6.1709470000    -2.3679450000    -1.6994670000
H       6.6319280000    -0.8444070000    -2.4456440000
H       7.8728690000    -1.9950850000    -1.9477880000
C       8.2729230000    -1.2060890000     1.4910010000
H       8.0978200000    -2.2074490000     1.8937140000
H       9.2978920000    -1.1915860000     1.1107290000
H       8.2214500000    -0.5082150000     2.3317970000
C       6.1441270000    -5.1825090000     1.5710600000
H       6.8811480000    -4.6173690000     2.1484450000
H       6.2553920000    -6.2316490000     1.8592000000
H       6.4303700000    -5.0994800000     0.5183520000
C       3.4759230000    -4.5703480000     3.6438060000
H       3.4673970000    -5.5934200000     4.0317560000
H       4.0063480000    -3.9533010000     4.3731430000
H       2.4402370000    -4.2222980000     3.6197570000
C      -6.6037200000    -4.0776630000     0.8734100000
H      -7.6841240000    -4.1323840000     0.7333870000
H      -6.2080320000    -5.0962710000     0.7924110000
H      -6.4193240000    -3.7620680000     1.9059380000
C      -6.3234240000    -2.7738060000    -2.2807850000
H      -5.5257510000    -2.6317710000    -3.0122660000
H      -6.8610950000    -3.6846040000    -2.5594450000
H      -7.0226980000    -1.9401400000    -2.3886220000
178
n16m6_α_2o4_anion E(M06-2X) = -7936.794113
Al     -3.7683530000     3.9406350000     0.9517060000
Al     -6.2882220000    -1.3703000000    -0.1430830000
Al     -5.5431230000     1.8629290000    -0.6452970000
Al     -1.1651980000     3.0144430000    -0.4550170000
Al     -5.1374520000    -3.9822970000    -1.6612790000
Al     -1.1799580000    -1.4407560000    -0.2301290000
Al     -3.5383030000    -3.4918670000     0.4153940000
Al      2.3999130000     0.8032710000    -0.4931920000
Al     -0.0013520000     0.8985780000     1.6996040000
Al      3.5027150000    -2.0379400000    -1.0220760000
Al      1.4857250000    -1.6930680000     1.2928390000
Al     -3.9363950000    -0.8027060000    -1.4437440000
Al      5.3678320000    -3.4125790000     0.4003350000
Al     -2.9397900000     0.9445350000     0.9368340000
Al     -0.6542900000    -3.8936150000     1.5921660000
Al      1.7001020000     3.3543830000     0.9778900000
Al     -0.9060120000     5.5968230000     0.3931910000
Al      1.7851300000     4.8298590000    -1.2795000000
Al      4.5409840000     3.0146240000    -0.5105280000
Al      2.2014530000    -4.6162840000     0.3668560000
Al      5.3010520000     0.0890860000     0.5586190000
Al      6.6803380000    -0.9774920000    -1.4914780000
O      -5.3283950000     0.0391430000    -0.7426210000
O      -1.8549370000    -2.9489970000     0.5065250000
O      -1.3071950000     1.7590390000     0.8326760000
O       5.2356300000    -1.5438690000    -0.4058090000
O       3.5878630000    -3.4469920000     0.0590380000
O      -2.6401830000    -0.3834690000    -0.2964660000
O      -0.0580500000    -0.7626520000     1.0058290000
O      -3.9929880000     2.2187970000     0.2859520000
O       0.9573300000    -3.3459560000     0.8917410000
O       0.3509860000     4.1218590000    -0.0861170000
O       2.4687240000    -0.9544370000    -0.0619220000
O      -4.6327320000    -2.4214590000    -0.6887740000
O       1.4367150000     1.5836090000     0.8287890000
O       4.1460750000     1.2101320000    -0.2041610000
O      -2.1888780000     4.3490720000     0.1273200000
O       2.8331190000     3.6131530000    -0.3816820000
C       0.0360820000     1.1058260000     3.6354840000
H      -0.5618000000     1.9663780000     3.9488140000
H       1.0513600000     1.2507130000     4.0111170000
H      -0.3767080000     0.2260990000     4.1358710000
C       1.8572470000     1.1100040000    -2.3406770000
H       2.7472170000     1.2256080000    -2.9687620000
H       1.2685210000     2.0198710000    -2.4668700000
H       1.2742360000     0.2837060000    -2.7522950000
C      -1.4646860000     2.2480590000    -2.2149980000
H      -1.0015310000     1.2642000000    -2.3173710000
H      -1.1568490000     2.8594660000    -3.0626550000
H      -2.5504150000     2.1148720000    -2.2923440000
C       5.2380130000     3.2991020000    -2.3282420000
H       6.2496870000     2.8985830000    -2.4479050000
H       5.2932900000     4.3672870000    -2.5633570000
H       4.6170140000     2.8324230000    -3.0975130000
C       5.5808190000     3.6785100000     1.0427360000
H       5.5931450000     3.0034240000     1.9052400000
H       5.1326060000     4.6142460000     1.3938560000
H       6.6220790000     3.9075830000     0.7966760000
C      -3.2917960000     0.1507310000     2.6858040000
H      -2.9668440000    -0.8939720000     2.7510720000
H      -4.3631320000     0.1787300000     2.9020870000
H      -2.7965200000     0.7012340000     3.4893670000
C      -0.4424860000    -1.8087990000    -2.0047080000
H      -0.8944240000    -2.7174350000    -2.4165240000
H       0.6336500000    -1.9917890000    -1.9575010000
H      -0.6082500000    -1.0082150000    -2.7284670000
C       1.6373910000    -5.3678800000    -1.3693170000
H       2.4864900000    -5.4845740000    -2.0505550000
H       0.9127090000    -4.7132900000    -1.8664120000
H       1.1684600000    -6.3500310000    -1.2683200000
C      -5.3737960000     2.5909140000    -2.4755310000
H      -4.7324670000     3.4767260000    -2.5051660000
H      -6.3451750000     2.8846380000    -2.8841320000
H      -4.9451100000     1.8638920000    -3.1741330000
C      -3.5412350000    -0.8420670000    -3.3404410000
H      -4.4559020000    -0.8878170000    -3.9352320000
H      -2.9091990000    -1.6833200000    -3.6284470000
H      -3.0097040000     0.0730640000    -3.6146830000
C      -0.8603640000    -3.1857680000     3.4186320000
H      -0.8485950000    -2.0913130000     3.4415110000
H      -0.0683960000    -3.5351350000     4.0877470000
H      -1.8129920000    -3.5006220000     3.8557230000
C       7.1793540000     0.6729160000    -0.1563960000
H       7.6347100000     1.0120980000    -1.0960460000
H       7.9781710000     0.2683320000     0.4684700000
H       6.9094450000     1.6370150000     0.2972370000
C       2.2735970000    -1.4027700000     3.0487240000
H       2.7008260000    -0.4065790000     3.1794900000
H       3.0735690000    -2.1291700000     3.2218270000
H       1.5280360000    -1.5503550000     3.8331510000
C      -4.3176500000    -4.0360150000     2.1109670000
H      -3.7987780000    -4.9220450000     2.4893650000
H      -5.3780810000    -4.2815780000     2.0279720000
H      -4.2145700000    -3.2570010000     2.8693860000
C       2.7855290000    -5.7343570000     1.8869690000
H       3.8716690000    -5.8844310000     1.8781850000
H       2.3318540000    -6.7281890000     1.8929090000
H       2.5438910000    -5.2604250000     2.8443500000
C       3.3014040000    -2.2443560000    -2.9372540000
H       3.1875210000    -1.2959320000    -3.4645300000
H       2.4215990000    -2.8565700000    -3.1505990000
H       4.1655680000    -2.7645160000    -3.3585480000
C      -3.4131700000     3.7658270000     2.8893720000
H      -3.3211740000     4.7408190000     3.3773700000
H      -2.4766570000     3.2296740000     3.0803680000
H      -4.2083040000     3.2196830000     3.4066270000
C       5.3960200000     0.0319050000     2.4988280000
H       6.4323480000     0.1472600000     2.8288130000
H       5.0121010000    -0.8859350000     2.9387950000
H       4.8235990000     0.8626750000     2.9200020000
C       6.0028160000    -0.2263320000    -3.1625480000
H       5.7515450000    -0.9809570000    -3.9098770000
H       6.7409050000     0.4452310000    -3.6110460000
H       5.1036750000     0.3716310000    -2.9819680000
C       8.3074750000    -2.0426720000    -1.2747690000
H       8.4016450000    -2.4580080000    -0.2670230000
H       9.1790600000    -1.4019800000    -1.4416740000
H       8.3714910000    -2.8744090000    -1.9774610000
C       2.0298010000     4.0392030000     2.7574270000
H       2.2131860000     5.1154390000     2.7400140000
H       2.9205040000     3.5548540000     3.1687660000
H       1.2043450000     3.8517690000     3.4459900000
C       2.3035770000     6.5759010000    -0.5299820000
H       3.3967970000     6.6211730000    -0.4719940000
H       1.9700630000     7.4202930000    -1.1352100000
H       1.9343250000     6.7422540000     0.4883140000
C       1.5149170000     4.5703130000    -3.1985220000
H       1.5299170000     5.5413960000    -3.7004550000
H       2.3208550000     3.9650310000    -3.6220520000
H       0.5754570000     4.0824960000    -3.4602610000
C      -0.6905220000     6.1238870000     2.2663920000
H       0.2302310000     6.6793230000     2.4597360000
H      -1.5234720000     6.7722260000     2.5574300000
H      -0.7137500000     5.2629210000     2.9390280000
C      -0.9145800000     6.8699660000    -1.1040620000
H      -0.3476850000     7.7807040000    -0.9052690000
H      -0.5429940000     6.4499030000    -2.0452870000
H      -1.9541480000     7.1583200000    -1.2910060000
C      -5.2260130000     5.1176730000     0.3381160000
H      -6.1020350000     5.0444080000     0.9878760000
H      -4.8899440000     6.1598460000     0.3718080000
H      -5.5590540000     4.9288020000    -0.6861740000
C      -7.1448440000     2.1547280000     0.4718160000
H      -6.9072430000     2.0721940000     1.5377450000
H      -7.5845270000     3.1425860000     0.3151880000
H      -7.9318580000     1.4208120000     0.2611780000
C      -3.3697890000    -5.0374050000    -1.0094330000
H      -2.4850410000    -4.7837960000    -1.5993670000
H      -3.0171030000    -5.6432910000    -0.1656680000
H      -3.9174800000    -5.7926630000    -1.5883620000
C      -0.8457230000    -5.8362710000     1.2890170000
H      -1.7979250000    -6.2272630000     1.6622530000
H      -0.7488640000    -6.1336480000     0.2414760000
H      -0.0664150000    -6.3652750000     1.8467100000
C      -6.6425860000    -4.8371560000    -0.7264770000
H      -7.5219670000    -4.9023330000    -1.3715880000
H      -6.3855360000    -5.8538620000    -0.4147940000
H      -6.9511990000    -4.2997000000     0.1747360000
C      -4.9711490000    -3.8922770000    -3.6055760000
H      -5.3388750000    -4.8319890000    -4.0297520000
H      -5.5612380000    -3.0893340000    -4.0510120000
H      -3.9405070000    -3.7641410000    -3.9411850000
C       6.2232190000    -4.5433100000    -0.9596950000
H       7.2910700000    -4.7060690000    -0.8078800000
H       5.7321970000    -5.5223910000    -0.9274100000
H       6.0870640000    -4.1695880000    -1.9803810000
C       6.0123210000    -3.3474760000     2.2444100000
H       5.2144960000    -3.1825490000     2.9709950000
H       6.4813070000    -4.3050960000     2.4875030000
H       6.7658360000    -2.5704730000     2.4008090000
C      -7.6547190000    -1.8125140000    -1.4873830000
H      -7.2489360000    -2.1288250000    -2.4547180000
H      -8.3644660000    -2.5746970000    -1.1622980000
H      -8.2227520000    -0.8980020000    -1.6892700000
C      -6.6000340000    -1.4972090000     1.7785470000
H      -7.1610470000    -0.6167430000     2.1071090000
H      -7.1923080000    -2.3781670000     2.0391090000
H      -5.6810540000    -1.5326100000     2.3642720000
178
n16m6_β_o3_anion E(M06-2X) = -7936.778759
O       4.4421270000    -2.8312090000     0.0076950000
O       1.6781450000    -3.1732090000     0.0808710000
Al      3.1325780000    -3.8392460000    -0.7413830000
Al      0.7311430000    -3.7548790000     1.5510280000
O      -0.9743990000    -3.3183590000     0.9497690000
Al     -1.8947280000    -4.5057720000    -0.0286060000
O      -3.4553260000    -3.6401400000    -0.3016490000
Al      4.2252330000    -1.1200200000     0.4848950000
Al      3.6633970000     3.8433690000     0.6036240000
Al      1.1886260000    -1.5521490000    -0.5575490000
Al      0.7444560000     3.4531580000    -0.7631720000
O       5.4562190000    -0.1641480000    -0.3922930000
O       2.6970030000    -0.5632390000    -0.3428350000
O       1.9214080000     4.2571070000     0.3212040000
O       0.0946020000    -0.7986660000     0.6517380000
O      -0.6101160000     4.2265810000     0.3122290000
O       3.8843970000     2.1395680000    -0.1616080000
O       1.0704200000     1.7132910000    -0.4230990000
Al      5.6124260000     1.6301100000    -0.2208970000
Al      2.6805810000     1.1188140000    -1.0334400000
Al      0.2681080000     0.9401370000     1.0082160000
Al     -1.4488540000    -1.5928660000     1.1854060000
Al     -1.8197640000     3.1620070000     1.3258030000
O      -2.5523580000    -1.0092760000    -0.1370260000
O      -3.0968310000     3.7546020000     0.2305060000
O      -1.4397890000     1.5038970000     0.7668960000
Al     -2.5654540000     0.7792640000    -0.4707330000
Al     -3.6680760000    -2.0646590000    -1.1046450000
Al     -4.7283820000     3.0397880000    -0.1203840000
O      -5.2410760000    -1.3691330000    -0.6374990000
O      -4.2375070000     1.2501340000     0.0120130000
Al     -5.4400270000     0.0167040000     0.5208810000
Al      0.7579310000     5.4245440000     1.1003360000
Al     -2.1802890000     5.1863000000    -0.4426320000
Al     -6.7231630000    -0.9949420000    -1.6174170000
Al     -4.4972840000    -4.7945020000     0.6256340000
Al      5.2534160000    -4.2239640000     0.8432250000
Al      6.4691550000    -0.3047390000    -1.8853190000
C       0.7995980000     3.9502790000    -2.6382680000
H       0.5391340000     5.0010760000    -2.7762260000
H       1.8244840000     3.8191400000    -2.9987130000
H       0.1461040000     3.3505660000    -3.2738390000
C      -2.0070550000     3.4245710000     3.2351600000
H      -1.1178050000     3.1454290000     3.8011050000
H      -2.2529270000     4.4603780000     3.4774350000
H      -2.8338410000     2.7993380000     3.5872040000
C      -2.0358800000     1.3601720000    -2.2535810000
H      -2.0166710000     2.4555600000    -2.2706570000
H      -1.0333760000     1.0093330000    -2.5140710000
H      -2.7186670000     1.0472070000    -3.0465230000
C       2.8798430000     1.1534860000    -2.9792310000
H       1.9360660000     1.4104010000    -3.4675060000
H       3.6234170000     1.8815350000    -3.3160350000
H       3.1817200000     0.1735200000    -3.3567880000
C       1.0778830000     1.4679550000     2.6925980000
H       1.2893870000     2.5405960000     2.7342040000
H       0.4652990000     1.2073230000     3.5586460000
H       2.0398570000     0.9582650000     2.8066630000
C       0.3878630000    -1.5250280000    -2.3393690000
H       0.6469480000    -2.3919740000    -2.9488470000
H      -0.7034170000    -1.4974950000    -2.2527280000
H       0.6780650000    -0.6355590000    -2.9057800000
C      -2.0140840000    -1.0363730000     2.9675760000
H      -2.5973830000    -1.7995810000     3.4889970000
H      -1.1409640000    -0.8225310000     3.5897930000
H      -2.6231440000    -0.1292460000     2.9293270000
C      -3.3981170000    -2.1790060000    -3.0340860000
H      -2.5147910000    -2.7743910000    -3.2811390000
H      -4.2555420000    -2.6714100000    -3.5050070000
H      -3.2813980000    -1.2057420000    -3.5150410000
C       4.3418440000    -0.7547390000     2.3971910000
H       4.2468160000     0.3201370000     2.5847910000
H       3.5781810000    -1.2607390000     2.9915050000
H       5.3177420000    -1.0557950000     2.7894670000
C      -5.2194760000     3.5336500000    -1.9658060000
H      -5.3979030000     4.6111160000    -2.0483170000
H      -4.4221930000     3.2890090000    -2.6748630000
H      -6.1272210000     3.0393340000    -2.3228970000
C      -5.9933490000     3.4159530000     1.3571320000
H      -5.7257870000     4.3667140000     1.8296630000
H      -7.0269160000     3.5120920000     1.0131470000
H      -5.9836090000     2.6650110000     2.1542190000
C      -7.2762180000     0.6845260000    -0.2524180000
H      -7.5198330000     1.0360660000     0.7585170000
H      -7.1602690000     1.5794750000    -0.8665930000
H      -8.2327090000     0.2257410000    -0.5404460000
C      -5.5210680000    -0.4150230000     2.4195100000
H      -6.5052380000    -0.8026700000     2.6978200000
H      -4.7882700000    -1.1780610000     2.6876590000
H      -5.3211060000     0.4590530000     3.0443450000
C      -6.3237890000    -0.0264920000    -3.2716660000
H      -6.0430460000    -0.6958220000    -4.0888390000
H      -7.1708420000     0.5727000000    -3.6175850000
H      -5.4870950000     0.6619530000    -3.1114980000
C      -8.0762080000    -2.4079490000    -1.4618050000
H      -8.1970380000    -2.7335140000    -0.4244980000
H      -9.0575970000    -2.0925240000    -1.8263240000
H      -7.7917580000    -3.2895500000    -2.0435310000
C      -5.5178100000    -6.0188610000    -0.5128160000
H      -5.8194380000    -6.9211100000     0.0262360000
H      -6.4324670000    -5.5488060000    -0.8840880000
H      -4.9361090000    -6.3329050000    -1.3836330000
C      -5.1764950000    -4.0744650000     2.3127430000
H      -5.6347590000    -4.8504990000     2.9323790000
H      -4.3880370000    -3.6025850000     2.9060160000
H      -5.9394810000    -3.3117900000     2.1352590000
C      -2.6747150000    -6.0573950000     1.1033340000
H      -3.4119240000    -6.2188480000     1.9016750000
H      -2.6956880000    -6.9494770000     0.4739190000
H      -1.7418000000    -6.1004120000     1.6800540000
C      -0.8779590000    -5.1482400000    -1.5657840000
H      -0.0267860000    -5.7664610000    -1.2659920000
H      -1.4877640000    -5.7350350000    -2.2567770000
H      -0.4721710000    -4.2974600000    -2.1219110000
C       0.8874670000    -5.7105940000     1.8122560000
H       0.2698660000    -6.0012290000     2.6688090000
H       0.6198050000    -6.3655040000     0.9784920000
H       1.9155720000    -5.9546090000     2.0984870000
C       1.1025210000    -2.6860670000     3.1644460000
H       0.2919880000    -2.8132110000     3.8899530000
H       2.0177010000    -3.0155810000     3.6641070000
H       1.2043980000    -1.6128140000     2.9815250000
C       3.7627110000    -5.6830320000    -0.0616630000
H       4.0540040000    -6.1515800000     0.8860000000
H       2.7248030000    -6.0337230000    -0.1558110000
H       4.3238650000    -6.1723110000    -0.8603910000
C       2.9954820000    -3.9353190000    -2.6841320000
H       3.9149890000    -4.3424290000    -3.1137380000
H       2.1691130000    -4.5888330000    -2.9802750000
H       2.8218440000    -2.9666940000    -3.1563340000
C       4.9461690000    -4.2698670000     2.7752100000
H       5.1763160000    -5.2510330000     3.2004850000
H       5.5476200000    -3.5339880000     3.3139010000
H       3.8992940000    -4.0491900000     3.0032520000
C       6.9058450000    -4.8030260000    -0.0329620000
H       7.7610870000    -4.1989650000     0.2812670000
H       7.1481200000    -5.8444160000     0.1952560000
H       6.8264040000    -4.7115280000    -1.1198330000
C       6.7700930000     2.3104260000     1.1912300000
H       7.7742440000     1.8927790000     1.0745940000
H       6.8600140000     3.3984520000     1.1916060000
H       6.4005940000     2.0148380000     2.1763170000
C       6.4319130000     1.9592360000    -2.1041050000
H       5.7952590000     2.8517590000    -2.1942520000
H       7.4573800000     2.3148140000    -1.9888480000
H       6.3461900000     1.5484270000    -3.1199040000
C       4.7593840000     5.0240520000    -0.5529980000
H       5.8304100000     4.7977660000    -0.5660600000
H       4.4045930000     4.9857260000    -1.5895310000
H       4.6684440000     6.0670540000    -0.2329680000
C       4.0051880000     3.7612430000     2.5460550000
H       3.2846830000     4.3619730000     3.1093810000
H       3.9265040000     2.7401590000     2.9317260000
H       5.0031090000     4.1260200000     2.8026900000
C       0.6949080000     5.4996440000     3.0558010000
H       1.5028150000     6.1518240000     3.4031250000
H      -0.2409370000     5.9445590000     3.4042090000
H       0.8147700000     4.5415420000     3.5627690000
C       0.7340220000     7.0776050000     0.0335840000
H       0.2389110000     7.9071850000     0.5419500000
H       1.7654810000     7.3811780000    -0.1728310000
H       0.2489750000     6.9580130000    -0.9414250000
C       5.5798940000    -1.2187140000    -3.3740570000
H       6.2101550000    -2.0213180000    -3.7663570000
H       4.6498200000    -1.6788250000    -3.0312640000
H       5.3237220000    -0.5636080000    -4.2100190000
C       8.3795340000    -0.5729810000    -1.5261820000
H       8.9939620000    -0.2656720000    -2.3773470000
H       8.7165480000    -0.0043280000    -0.6556360000
H       8.6032560000    -1.6264330000    -1.3356740000
C      -2.2087680000     5.4261540000    -2.3832810000
H      -3.2181380000     5.7459310000    -2.6612010000
H      -1.5258900000     6.2215780000    -2.6932180000
H      -1.9787740000     4.5408850000    -2.9762700000
C      -2.4977310000     6.7155180000     0.7543990000
H      -2.0211660000     6.6072610000     1.7347670000
H      -2.1566210000     7.6627860000     0.3326080000
H      -3.5729160000     6.8050870000     0.9418140000
178
n16m6_β_o4a_anion E(M06-2X) = -7936.782679
O      -4.8724950000    -2.1985360000     0.1701120000
O      -2.0861830000    -2.8586720000    -0.1174780000
Al     -3.5178960000    -3.3053180000     0.8621470000
Al     -1.1449250000    -3.6125310000    -1.5280190000
O       0.5843470000    -3.3148930000    -0.8969360000
Al      1.4313110000    -4.6107510000     0.0130530000
O       3.0533100000    -3.8755710000     0.3009840000
Al     -4.1606690000    -0.5395420000    -0.5161240000
Al     -3.3585190000     4.1326660000    -0.4485420000
Al     -1.2582620000    -1.3821130000     0.5560950000
Al     -0.4178530000     3.5641950000     0.8109530000
O      -5.3489520000     0.3026710000     0.5002380000
O      -2.6525590000    -0.2480220000     0.4088780000
O      -1.5637990000     4.4364200000    -0.2464830000
O      -0.1664410000    -0.7133710000    -0.6895120000
O       0.9681450000     4.2214390000    -0.2973160000
O      -3.6582010000     2.4762060000     0.3695360000
O      -0.8655820000     1.8507530000     0.4756770000
Al     -5.4601890000     2.1322880000     0.6683610000
Al     -2.4905300000     1.4028340000     1.1797710000
Al     -0.1920830000     1.0458850000    -0.9982900000
Al      1.2827740000    -1.6682830000    -1.2028610000
Al      2.0741730000     3.0716820000    -1.3319060000
O       2.4341070000    -1.1689010000     0.1103970000
O       3.4068600000     3.5315290000    -0.2374490000
O       1.5683710000     1.4372580000    -0.7984870000
Al      2.6182490000     0.6141240000     0.4398250000
Al      3.4525810000    -2.3177170000     1.0754700000
Al      4.9667900000     2.6700280000     0.1105690000
O       5.0790010000    -1.7929910000     0.5635100000
O       4.3256820000     0.9258600000    -0.0412470000
Al      5.4050200000    -0.4080400000    -0.5698430000
Al     -0.3474900000     5.5162640000    -1.0600570000
Al      2.6192000000     5.0433010000     0.4380700000
Al      6.6124190000    -1.5954290000     1.5195250000
Al      4.0079190000    -5.0939520000    -0.6441720000
Al     -5.6372420000    -3.6695850000    -0.7338020000
Al     -6.2882590000    -1.0858210000     1.1406120000
C      -0.4015160000     4.0317720000     2.6941430000
H      -0.0813700000     5.0641830000     2.8448600000
H      -1.4242550000     3.9522100000     3.0750840000
H       0.2291740000     3.3851000000     3.3057630000
C       2.2656650000     3.3542810000    -3.2381660000
H       1.3364010000     3.2229570000    -3.7929970000
H       2.6497080000     4.3537290000    -3.4532260000
H       2.9908460000     2.6322590000    -3.6265470000
C       2.1518730000     1.2350340000     2.2281110000
H       2.2724080000     2.3238070000     2.2530400000
H       1.1117610000     1.0181030000     2.4875170000
H       2.7877520000     0.8331020000     3.0200790000
C      -2.5454290000     1.3088220000     3.1287860000
H      -1.5434430000     1.2420140000     3.5612890000
H      -3.0362290000     2.1824100000     3.5631230000
H      -3.1083450000     0.4285680000     3.4560370000
C      -0.9583150000     1.6393960000    -2.6800630000
H      -1.1333150000     2.7182190000    -2.7032030000
H      -0.3278410000     1.3751050000    -3.5328480000
H      -1.9317320000     1.1653900000    -2.8349000000
C      -0.3961490000    -1.6246330000     2.2881160000
H      -0.3406730000    -2.6843310000     2.5538230000
H       0.6262970000    -1.2393690000     2.2674790000
H      -0.9171290000    -1.1160490000     3.1025490000
C       1.9054680000    -1.2385450000    -2.9988050000
H       2.4419630000    -2.0566480000    -3.4854770000
H       1.0570410000    -0.9854800000    -3.6396050000
H       2.5745110000    -0.3738370000    -2.9811760000
C       3.2314120000    -2.3870850000     3.0126930000
H       2.2518320000    -2.7816990000     3.2941760000
H       3.9840790000    -3.0520250000     3.4496780000
H       3.3434670000    -1.4146110000     3.4960920000
C      -4.2672090000    -0.3480380000    -2.4381830000
H      -4.1761770000     0.7131300000    -2.6873780000
H      -3.5123060000    -0.8953110000    -3.0027430000
H      -5.2522080000    -0.6713130000    -2.7851160000
C       5.4970800000     3.0808480000     1.9653290000
H       5.7948020000     4.1296990000     2.0674700000
H       4.6753830000     2.9145260000     2.6688380000
H       6.3426550000     2.4816600000     2.3151260000
C       6.2702520000     2.9489740000    -1.3542970000
H       6.1042860000     3.9329200000    -1.8048410000
H       7.3060990000     2.9310320000    -1.0041650000
H       6.1881770000     2.2216040000    -2.1686620000
C       7.2991710000     0.0697190000     0.2067820000
H       7.5569170000     0.4343940000    -0.7960380000
H       7.2672380000     0.9495770000     0.8521350000
H       8.2175880000    -0.4771940000     0.4628580000
C       5.4615410000    -0.7988450000    -2.4787700000
H       6.4062210000    -1.2751010000    -2.7567820000
H       4.6612050000    -1.4755290000    -2.7807660000
H       5.3613470000     0.1101450000    -3.0774640000
C       6.3511390000    -0.6515920000     3.2150990000
H       6.0282160000    -1.3163370000     4.0201460000
H       7.2630340000    -0.1502240000     3.5518330000
H       5.5826280000     0.1204710000     3.1007860000
C       7.8101510000    -3.1319970000     1.2815380000
H       7.8675550000    -3.4354480000     0.2321130000
H       8.8286630000    -2.9293480000     1.6236250000
H       7.4543920000    -3.9981590000     1.8470520000
C       4.8621150000    -6.4572890000     0.4726440000
H       5.0719700000    -7.3706970000    -0.0906610000
H       5.8160400000    -6.1046030000     0.8737340000
H       4.2316180000    -6.7309260000     1.3229290000
C       4.8135250000    -4.3715030000    -2.2716740000
H       5.2581780000    -5.1533820000    -2.8934810000
H       4.0889850000    -3.8317510000    -2.8876080000
H       5.6085730000    -3.6627250000    -2.0244260000
C       2.0872320000    -6.1488290000    -1.2189500000
H       2.8088960000    -6.3090790000    -2.0318950000
H       2.0323340000    -7.0841950000    -0.6589390000
H       1.1546270000    -6.0720050000    -1.7925020000
C       0.3642280000    -5.3043100000     1.5009250000
H      -0.6512690000    -4.8970120000     1.4675650000
H       0.2836750000    -6.3940200000     1.4815050000
H       0.7924560000    -5.0247870000     2.4672670000
C      -1.4820350000    -5.5558690000    -1.6767710000
H      -0.9201480000    -5.9530130000    -2.5282300000
H      -1.2443360000    -6.1768740000    -0.8076610000
H      -2.5351320000    -5.7261850000    -1.9212150000
C      -1.3355280000    -2.5910950000    -3.2003950000
H      -0.5116070000    -2.8526710000    -3.8731540000
H      -2.2577000000    -2.8284300000    -3.7369590000
H      -1.3042070000    -1.5063330000    -3.0660930000
C      -4.2401550000    -5.1214580000     0.2617790000
H      -4.5387650000    -5.6370300000    -0.6574580000
H      -3.2101050000    -5.4895610000     0.3807760000
H      -4.8218090000    -5.5464070000     1.0815680000
C      -3.2923370000    -3.2577820000     2.7898030000
H      -4.1994670000    -3.5925560000     3.2979130000
H      -2.4694290000    -3.9053310000     3.1042640000
H      -3.0680020000    -2.2532550000     3.1557470000
C      -5.2117850000    -3.6529940000    -2.6354670000
H      -5.2973790000    -4.6565940000    -3.0621010000
H      -5.8719130000    -2.9989840000    -3.2091870000
H      -4.1901980000    -3.3059270000    -2.8097110000
C      -7.2636350000    -4.3830920000     0.0869690000
H      -8.1705260000    -4.0454220000    -0.4154960000
H      -7.2443290000    -5.4759800000     0.0367800000
H      -7.3546740000    -4.1102940000     1.1426490000
C      -7.9323200000    -1.2323080000     0.0724940000
H      -8.6777440000    -1.9249310000     0.4643760000
H      -8.3833020000    -0.2339910000     0.0551280000
H      -7.7532110000    -1.4920940000    -0.9774600000
C      -6.2155770000    -1.4380450000     3.0599560000
H      -6.9523710000    -0.8067530000     3.5654390000
H      -6.4534090000    -2.4749410000     3.3125670000
H      -5.2409630000    -1.2032900000     3.4921030000
C      -6.5412150000     2.8021240000    -0.8372580000
H      -7.5733550000     2.4525460000    -0.7253860000
H      -6.5777170000     3.8912200000    -0.9149060000
H      -6.1752450000     2.4225030000    -1.7963170000
C      -5.9993100000     2.4740880000     2.5343190000
H      -5.7589850000     3.4953900000     2.8433140000
H      -7.0787070000     2.3465930000     2.6698800000
H      -5.5026280000     1.7961710000     3.2355010000
C      -4.2949610000     5.4507550000     0.6920500000
H      -5.3751640000     5.2955080000     0.7671770000
H      -3.8943630000     5.4257420000     1.7115670000
H      -4.1457500000     6.4691810000     0.3186420000
C      -3.7341520000     4.0427910000    -2.3867430000
H      -3.0310000000     4.6498170000    -2.9662920000
H      -3.6589000000     3.0227420000    -2.7749710000
H      -4.7409520000     4.3998380000    -2.6176540000
C      -0.3143070000     5.5871680000    -3.0170420000
H      -1.0528290000     6.3259920000    -3.3449420000
H       0.6575290000     5.9267250000    -3.3854770000
H      -0.5521250000     4.6507260000    -3.5224310000
C      -0.1433670000     7.1622600000    -0.0020140000
H       0.4352710000     7.9322240000    -0.5160830000
H      -1.1356180000     7.5747620000     0.2070280000
H       0.3294900000     6.9953060000     0.9722530000
C       2.6983590000     5.2766870000     2.3779550000
H       3.7326730000     5.5239990000     2.6379760000
H       2.0786660000     6.1170350000     2.7014900000
H       2.4171590000     4.4081560000     2.9735790000
C       3.0534350000     6.5373800000    -0.7662910000
H       2.5347340000     6.4822520000    -1.7294370000
H       2.8186840000     7.5103770000    -0.3302630000
H       4.1254610000     6.5243730000    -0.9888450000
178
n16m6_β_o4b_anion E(M06-2X) = -7936.783123
O       4.4612230000    -2.8955590000     0.0598360000
O       1.6956830000    -3.2234050000     0.0640560000
Al      3.1665910000    -3.9202140000    -0.6956260000
Al      0.6089900000    -3.8917060000     1.4078890000
O      -1.0338440000    -3.3261010000     0.7775140000
Al     -2.0686400000    -4.5694910000    -0.1052480000
O      -3.5314540000    -3.5193830000    -0.4480450000
Al      4.2184450000    -1.2001660000     0.5731990000
Al      3.7636300000     3.7877360000     0.6309940000
Al      1.2383030000    -1.6039170000    -0.5870560000
Al      0.8708180000     3.4315960000    -0.7811740000
O       5.5250960000    -0.2660640000    -0.2133400000
O       2.7473730000    -0.6131310000    -0.3402370000
O       2.0267160000     4.2261850000     0.3301590000
O       0.1248960000    -0.8156170000     0.5872270000
O      -0.5064190000     4.2251380000     0.2547490000
O       3.9693780000     2.0658370000    -0.0942120000
O       1.1587350000     1.6912880000    -0.4248400000
Al      5.6921060000     1.5302930000    -0.1328830000
Al      2.7713450000     1.0734510000    -1.0069050000
Al      0.3258260000     0.9092920000     0.9853590000
Al     -1.4280930000    -1.6190390000     1.0818990000
Al     -1.7448270000     3.1798240000     1.2388770000
O      -2.5102000000    -0.9504510000    -0.2420760000
O      -2.9773890000     3.7235800000     0.0593180000
O      -1.3692110000     1.5139740000     0.7149910000
Al     -2.4348650000     0.8248520000    -0.5777880000
Al     -3.6096250000    -1.9455060000    -1.2366240000
Al     -4.6057320000     3.0437820000    -0.3475560000
O      -5.2627680000    -1.6288890000    -0.3343880000
O      -4.1596000000     1.2228140000    -0.1731530000
Al     -5.3176010000     0.0533790000     0.5261780000
Al      0.8600230000     5.4049550000     1.0821300000
Al     -2.0415050000     5.1752130000    -0.5630670000
Al     -7.0270230000    -1.3805230000    -0.9804820000
Al     -5.1359530000    -3.5416240000     0.3897040000
Al      5.3018560000    -4.2846580000     0.8756330000
Al      6.4925710000    -0.4969590000    -1.7234060000
C       0.9632320000     3.9551320000    -2.6477480000
H       0.7026640000     5.0080810000    -2.7694140000
H       1.9957690000     3.8368810000    -2.9876670000
H       0.3277340000     3.3669780000    -3.3109710000
C      -2.0305900000     3.4782510000     3.1295570000
H      -1.1584270000     3.2400660000     3.7392050000
H      -2.3175830000     4.5112010000     3.3362610000
H      -2.8517580000     2.8348870000     3.4612620000
C      -1.7936530000     1.3841250000    -2.3291830000
H      -1.8498560000     2.4747330000    -2.4059630000
H      -0.7434190000     1.1018130000    -2.4550490000
H      -2.3499080000     0.9732060000    -3.1732890000
C       3.0119590000     1.2036240000    -2.9444760000
H       2.0492330000     1.2965100000    -3.4547310000
H       3.6062460000     2.0795040000    -3.2191520000
H       3.5134200000     0.3254400000    -3.3567260000
C       1.0809460000     1.4376720000     2.6944310000
H       1.3413120000     2.5006030000     2.7126750000
H       0.4116820000     1.2360910000     3.5338870000
H       2.0095520000     0.8887640000     2.8756820000
C       0.5053690000    -1.6103910000    -2.4002190000
H       0.5221740000    -2.6179420000    -2.8218090000
H      -0.5377270000    -1.2790410000    -2.3874490000
H       1.0424510000    -0.9542580000    -3.0908950000
C      -1.9906030000    -1.0171260000     2.8549310000
H      -2.6085000000    -1.7365420000     3.3957590000
H      -1.1025990000    -0.8460500000     3.4704830000
H      -2.5418080000    -0.0734010000     2.8111920000
C      -3.6754120000    -1.6274090000    -3.1464640000
H      -2.6770110000    -1.6640280000    -3.5886730000
H      -4.2924080000    -2.3783490000    -3.6449630000
H      -4.1004700000    -0.6472210000    -3.3766700000
C       4.2059050000    -0.8563850000     2.4921290000
H       4.1965920000     0.2228400000     2.6791630000
H       3.3503520000    -1.2895430000     3.0143700000
H       5.1099400000    -1.2514490000     2.9635900000
C      -5.0112210000     3.4729950000    -2.2281970000
H      -5.2167320000     4.5416200000    -2.3487110000
H      -4.1672610000     3.2377680000    -2.8835970000
H      -5.8837050000     2.9454860000    -2.6234880000
C      -5.8940520000     3.5330300000     1.0737410000
H      -5.5803380000     4.4915860000     1.5003030000
H      -6.9101170000     3.6738620000     0.6946430000
H      -5.9504350000     2.8331990000     1.9132070000
C      -7.0672900000     0.7153100000    -0.4488800000
H      -7.1964180000     1.3659170000     0.4257740000
H      -6.7301140000     1.3469010000    -1.2726300000
H      -8.1149600000     0.4726930000    -0.6662570000
C      -5.4819540000    -0.1125310000     2.4538820000
H      -6.4976750000    -0.4193990000     2.7220200000
H      -4.7988070000    -0.8590070000     2.8598730000
H      -5.2744810000     0.8319050000     2.9616150000
C      -7.1735600000    -1.3901770000    -2.9289880000
H      -6.8932390000    -2.3507920000    -3.3667720000
H      -8.2069510000    -1.1918040000    -3.2281100000
H      -6.5466690000    -0.6265540000    -3.3947200000
C      -8.3049410000    -2.2034860000     0.2694040000
H      -7.8368860000    -2.5481020000     1.1970660000
H      -9.0787650000    -1.4863610000     0.5589780000
H      -8.8079910000    -3.0666110000    -0.1704350000
C      -2.7612980000    -5.9892760000     1.0850900000
H      -2.7582580000    -5.6782680000     2.1345220000
H      -3.7945760000    -6.2605460000     0.8357640000
H      -2.1736740000    -6.9079600000     1.0186760000
C      -1.1399070000    -4.9699390000    -1.8022030000
H      -0.0526450000    -4.9758540000    -1.6673270000
H      -1.4218430000    -5.9383480000    -2.2240970000
H      -1.3523860000    -4.2132920000    -2.5659560000
C       0.6475080000    -5.8642720000     1.4697750000
H      -0.1385750000    -6.2046800000     2.1502400000
H       0.4827940000    -6.3757260000     0.5160750000
H       1.5918790000    -6.2270760000     1.8858080000
C       0.9816880000    -2.9301440000     3.0910260000
H       0.1793820000    -3.0890110000     3.8188010000
H       1.9041030000    -3.2885510000     3.5577370000
H       1.0905770000    -1.8488920000     2.9620420000
C       3.7960370000    -5.7442130000     0.0517660000
H       4.0338460000    -6.1840690000     1.0276080000
H       2.7580100000    -6.0821100000    -0.0778320000
H       4.3776400000    -6.2707460000    -0.7076190000
C       3.0583780000    -4.0993710000    -2.6347990000
H       4.0063220000    -4.4575830000    -3.0452210000
H       2.2823420000    -4.8224050000    -2.9050420000
H       2.8167080000    -3.1668090000    -3.1477200000
C       5.1173690000    -4.2876130000     2.8248680000
H       5.2611610000    -5.2882820000     3.2427230000
H       5.8450110000    -3.6318630000     3.3094110000
H       4.1253230000    -3.9411620000     3.1274930000
C       6.9270130000    -4.8574320000    -0.0586740000
H       7.7907610000    -4.2491970000     0.2227300000
H       7.1819720000    -5.8971140000     0.1644150000
H       6.8084770000    -4.7721610000    -1.1427170000
C       6.8645130000     2.2637250000     1.2399910000
H       7.8682050000     1.8440750000     1.1267330000
H       6.9521440000     3.3512300000     1.2081850000
H       6.5053220000     1.9954180000     2.2368840000
C       6.4699180000     1.7612230000    -2.0480290000
H       5.8758010000     2.6823460000    -2.1417750000
H       7.5163340000     2.0682970000    -2.0088590000
H       6.2958570000     1.3123340000    -3.0368300000
C       4.8672350000     4.9332630000    -0.5529400000
H       5.9361040000     4.6981010000    -0.5644300000
H       4.5085680000     4.8699330000    -1.5871860000
H       4.7842190000     5.9851170000    -0.2610920000
C       4.0804730000     3.7367180000     2.5781140000
H       3.3722300000     4.3699340000     3.1213290000
H       3.9638430000     2.7248820000     2.9789960000
H       5.0859480000     4.0738480000     2.8425020000
C       0.7408310000     5.4642230000     3.0353540000
H       1.5225800000     6.1332030000     3.4094090000
H      -0.2147190000     5.8810560000     3.3645570000
H       0.8742550000     4.5043680000     3.5359300000
C       0.8541290000     7.0631260000     0.0236360000
H       0.3317840000     7.8835290000     0.5197170000
H       1.8872460000     7.3820710000    -0.1476500000
H       0.4033330000     6.9425070000    -0.9677050000
C      -6.3808030000    -4.6076880000    -0.6966070000
H      -7.2991030000    -4.8738550000    -0.1715420000
H      -6.6656480000    -4.1581710000    -1.6535860000
H      -5.8621500000    -5.5392500000    -0.9470120000
C      -5.0957460000    -3.5854710000     2.3405290000
H      -5.9085580000    -3.0264020000     2.8085250000
H      -5.1769140000    -4.6254030000     2.6695880000
H      -4.1539120000    -3.1979780000     2.7360210000
C      -2.0321450000     5.4372040000    -2.5008630000
H      -3.0369630000     5.7597990000    -2.7924750000
H      -1.3462680000     6.2391280000    -2.7862180000
H      -1.7876180000     4.5619760000    -3.1024760000
C      -2.4163330000     6.6892840000     0.6366000000
H      -1.9599270000     6.5845540000     1.6268290000
H      -2.0765590000     7.6422210000     0.2260200000
H      -3.4964420000     6.7670350000     0.7989600000
C       5.5247640000    -1.4846640000    -3.1116690000
H       5.5517970000    -1.0147690000    -4.0983060000
H       5.9525200000    -2.4859270000    -3.2183490000
H       4.4749660000    -1.6166630000    -2.8400330000
C       8.4146510000    -0.7563380000    -1.4316980000
H       8.9940330000    -0.4819420000    -2.3179340000
H       8.7849610000    -0.1541510000    -0.5979230000
H       8.6457950000    -1.8018320000    -1.2103830000
178
n16m6_β_2o4_anion E(M06-2X) = -7936.787593
O      -4.8245960000    -2.4080780000     0.1366170000
O      -2.0004770000    -2.9669120000    -0.0452840000
Al     -3.4479210000    -3.4608040000     0.8812250000
Al     -0.9571490000    -3.7525270000    -1.3824310000
O       0.7239090000    -3.3072520000    -0.7489950000
Al      1.7024580000    -4.6373710000     0.0759000000
O       3.2397900000    -3.6925310000     0.3941250000
Al     -4.1555360000    -0.7487300000    -0.5764360000
Al     -3.5473990000     3.9858190000    -0.5524470000
Al     -1.2618970000    -1.4448180000     0.6107050000
Al     -0.6460070000     3.5398460000     0.8277310000
O      -5.4062980000     0.0815390000     0.3751750000
O      -2.6967600000    -0.3653310000     0.3938700000
O      -1.7750650000     4.3753950000    -0.2751220000
O      -0.1685610000    -0.7315740000    -0.6108160000
O       0.7654910000     4.2427880000    -0.2264200000
O      -3.8104500000     2.3268170000     0.2677940000
O      -1.0117710000     1.8129900000     0.4820180000
Al     -5.6082660000     1.9052140000     0.4880150000
Al     -2.6421070000     1.3006970000     1.1372360000
Al     -0.2754420000     1.0127860000    -0.9656520000
Al      1.3076440000    -1.6561710000    -1.1050570000
Al      1.9295480000     3.1370630000    -1.2324410000
O       2.4354900000    -1.0578080000     0.2127450000
O       3.2049540000     3.5804970000    -0.0561020000
O       1.4651990000     1.4855840000    -0.7310250000
Al      2.4836010000     0.7208230000     0.5539640000
Al      3.4571900000    -2.1361510000     1.2008750000
Al      4.7906370000     2.7890280000     0.3175890000
O       5.1176870000    -1.9410160000     0.2891640000
O       4.2276850000     0.9972670000     0.1388930000
Al      5.2921860000    -0.2548810000    -0.5628280000
Al     -0.5670620000     5.4954530000    -1.0406160000
Al      2.3602180000     5.0849230000     0.5854910000
Al      6.9012380000    -1.8194690000     0.9255320000
Al      4.8450330000    -3.8300010000    -0.4412240000
Al     -5.5229050000    -3.9255710000    -0.7505670000
Al     -6.3005550000    -1.3250480000     1.0443930000
C      -0.7047210000     4.0302270000     2.7044920000
H      -0.4096580000     5.0704870000     2.8529570000
H      -1.7393290000     3.9361920000     3.0480880000
H      -0.0860600000     3.4034540000     3.3481680000
C       2.2265080000     3.4437510000    -3.1202200000
H       1.3451880000     3.2523520000    -3.7329080000
H       2.5583990000     4.4656940000    -3.3139650000
H       3.0194510000     2.7696270000    -3.4596820000
C       1.9040640000     1.2980990000     2.3206830000
H       2.0340450000     2.3815760000     2.4072690000
H       0.8397390000     1.0864570000     2.4627050000
H       2.4463430000     0.8419010000     3.1507590000
C      -2.7696430000     1.2669710000     3.0855220000
H      -1.7871370000     1.2968790000     3.5639860000
H      -3.3465150000     2.1143640000     3.4626670000
H      -3.2756520000     0.3568100000     3.4232300000
C      -0.9951860000     1.5742920000    -2.6786710000
H      -1.2361880000     2.6407190000    -2.6977980000
H      -0.3038000000     1.3638250000    -3.4985400000
H      -1.9264270000     1.0435130000    -2.8942340000
C      -0.4566310000    -1.5709150000     2.3836300000
H      -0.5439950000    -2.5798650000     2.7912700000
H       0.6082230000    -1.3280910000     2.3293800000
H      -0.9050190000    -0.8838100000     3.1056650000
C       1.9144780000    -1.1271320000    -2.8841530000
H       2.4665390000    -1.8929400000    -3.4314660000
H       1.0406340000    -0.8757600000    -3.4922100000
H       2.5428950000    -0.2329400000    -2.8375330000
C       3.5721890000    -1.8582090000     3.1145340000
H       2.5842400000    -1.8431010000     3.5798870000
H       4.1542890000    -2.6545070000     3.5842860000
H       4.0614860000    -0.9105560000     3.3528190000
C      -4.1991200000    -0.5879570000    -2.5038150000
H      -4.1314210000     0.4727190000    -2.7631340000
H      -3.4092060000    -1.1197340000    -3.0341230000
H      -5.1611850000    -0.9448490000    -2.8804810000
C       5.2514880000     3.1792330000     2.1937860000
H       5.5048510000     4.2371910000     2.3181170000
H       4.4103170000     2.9759610000     2.8634410000
H       6.1082580000     2.6126560000     2.5686150000
C       6.0897520000     3.1870830000    -1.1223370000
H       5.8385820000     4.1641530000    -1.5481700000
H       7.1185890000     3.2576680000    -0.7580880000
H       6.0850710000     2.4825020000    -1.9598920000
C       7.0797380000     0.2729770000     0.4197950000
H       7.2299910000     0.9402070000    -0.4395000000
H       6.7925510000     0.9013310000     1.2646660000
H       8.1154120000    -0.0361780000     0.6075440000
C       5.4544870000    -0.4413420000    -2.4889700000
H       6.4532260000    -0.8074510000    -2.7469430000
H       4.7335240000    -1.1516660000    -2.8944580000
H       5.3046980000     0.5092780000    -3.0052150000
C       7.0699890000    -1.8550580000     2.8720090000
H       6.7549560000    -2.8065590000     3.3059100000
H       8.1158530000    -1.7055340000     3.1562680000
H       6.4857020000    -1.0687390000     3.3547560000
C       8.1046710000    -2.7266780000    -0.3396610000
H       7.6062680000    -3.0354690000    -1.2639940000
H       8.9247750000    -2.0653120000    -0.6345340000
H       8.5499710000    -3.6237490000     0.0947100000
C       2.2545550000    -6.0713050000    -1.1683240000
H       2.2649190000    -5.7280560000    -2.2077810000
H       3.2645450000    -6.4355550000    -0.9438370000
H       1.5927790000    -6.9393850000    -1.1207460000
C       0.7745240000    -5.0321940000     1.7771990000
H      -0.3070990000    -4.8846460000     1.6743140000
H       0.9308200000    -6.0599400000     2.1156770000
H       1.1036180000    -4.3725740000     2.5872370000
C      -1.1647710000    -5.7136520000    -1.4237760000
H      -0.4500430000    -6.1123020000    -2.1499870000
H      -0.9833390000    -6.2396380000    -0.4815830000
H      -2.1582060000    -5.9993470000    -1.7821750000
C      -1.1882360000    -2.7911880000    -3.0906600000
H      -0.3427320000    -3.0199650000    -3.7487240000
H      -2.0898930000    -3.0901480000    -3.6314110000
H      -1.2201940000    -1.7029420000    -2.9818440000
C      -4.0830760000    -5.3030000000     0.2612680000
H      -4.3207850000    -5.8297070000    -0.6697180000
H      -3.0403280000    -5.6196490000     0.4108520000
H      -4.6675360000    -5.7607730000     1.0608370000
C      -3.3057100000    -3.3893150000     2.8163140000
H      -4.2331640000    -3.7137120000     3.2932620000
H      -2.4986650000    -4.0386550000     3.1668980000
H      -3.0879620000    -2.3816700000     3.1791220000
C      -5.1130730000    -3.9065780000    -2.6556220000
H      -5.1769880000    -4.9149960000    -3.0746050000
H      -5.7969450000    -3.2746960000    -3.2264520000
H      -4.1023150000    -3.5354400000    -2.8421950000
C      -7.1283550000    -4.6810710000     0.0766960000
H      -8.0443890000    -4.3871900000    -0.4365120000
H      -7.0685950000    -5.7733250000     0.0490650000
H      -7.2345810000    -4.3912070000     1.1266260000
C      -7.9198040000    -1.5633170000    -0.0448540000
H      -8.6448930000    -2.2727450000     0.3549550000
H      -8.4075500000    -0.5835780000    -0.0968510000
H      -7.7131360000    -1.8452970000    -1.0839050000
C      -6.2535750000    -1.5981420000     2.9774700000
H      -7.0028780000    -0.9510850000     3.4433750000
H      -6.4875580000    -2.6251170000     3.2702570000
H      -5.2876560000    -1.3371300000     3.4141920000
C      -6.6411890000     2.5042000000    -1.0797540000
H      -7.6598700000     2.1067810000    -1.0140600000
H      -6.7258460000     3.5895650000    -1.1723350000
H      -6.2112490000     2.1335400000    -2.0152780000
C      -6.2588790000     2.2605320000     2.3161180000
H      -6.1138430000     3.3059130000     2.6030560000
H      -7.3309200000     2.0525910000     2.4040600000
H      -5.7481590000     1.6433740000     3.0618990000
C      -4.5862600000     5.2747040000     0.5309450000
H      -5.6638950000     5.0870510000     0.5401630000
H      -4.2479320000     5.2590590000     1.5729330000
H      -4.4449200000     6.2977790000     0.1671590000
C      -3.8357080000     3.8647910000    -2.5041250000
H      -3.1066380000     4.4569030000    -3.0666480000
H      -3.7529460000     2.8368520000    -2.8692370000
H      -4.8307350000     4.2220030000    -2.7818820000
C      -0.4547530000     5.5533510000    -2.9944270000
H      -1.2248720000     6.2390380000    -3.3624090000
H       0.5078580000     5.9519510000    -3.3262010000
H      -0.6110000000     4.5984270000    -3.4974370000
C      -0.4315050000     7.1464350000     0.0202850000
H       0.1523440000     7.9247320000    -0.4752460000
H      -1.4361710000     7.5440450000     0.1951160000
H       0.0106600000     6.9880330000     1.0104070000
C       6.0030350000    -4.9889730000     0.6457100000
H       6.9047150000    -5.3139050000     0.1248680000
H       6.3109710000    -4.5669430000     1.6079870000
H       5.4204480000    -5.8850230000     0.8851760000
C       4.8108990000    -3.8847290000    -2.3919740000
H       5.6670590000    -3.3910270000    -2.8563220000
H       4.8202990000    -4.9310450000    -2.7108580000
H       3.9045210000    -3.4341260000    -2.8018730000
C       2.3773980000     5.3226720000     2.5261910000
H       3.4007320000     5.5827370000     2.8159470000
H       1.7405020000     6.1595880000     2.8243590000
H       2.0844100000     4.4567980000     3.1195560000
C       2.8254270000     6.5833330000    -0.6014990000
H       2.3487240000     6.5186950000    -1.5855520000
H       2.5524880000     7.5515060000    -0.1767360000
H       3.9060700000     6.5930460000    -0.7775970000
178
n16m6_γ_o3_anion E(M06-2X) = -7936.771104
O       2.4041390000     4.2682080000     0.4102170000
Al      3.8318660000     3.9127670000    -0.6455730000
O       4.0869930000     2.1201370000    -0.1789110000
O       5.6075400000    -0.1410100000     0.4698170000
Al      5.6233700000     1.6598840000     0.6300420000
Al     -3.9408540000     3.3467150000    -0.8826160000
O       0.0782140000     3.8686790000     1.2163620000
O      -4.1125470000     1.6539010000    -0.1202430000
O      -2.3488900000     4.0093090000    -0.2445900000
Al     -1.5796840000     3.2061070000     1.1673110000
Al     -5.7860510000     1.0089580000    -0.2287370000
Al      1.5948060000     2.8535750000     1.1917510000
Al     -2.9032700000     0.5284430000     0.6290860000
O       1.3766120000     1.6926470000    -0.1635380000
O      -2.7232110000    -0.8881350000    -0.5080810000
O      -1.3907890000     1.5126500000     0.5274950000
O      -5.4812990000    -0.7717290000     0.0016670000
Al     -0.1857190000     1.0367600000    -0.7233860000
Al     -4.2952250000    -1.7186870000    -0.9349470000
Al      2.8933250000     0.8784340000    -0.7304790000
Al     -1.2318420000    -1.8199240000    -0.9755370000
Al      4.3837130000    -1.3006580000     1.0335830000
Al      0.3095510000    -4.3152720000     0.2432240000
O       2.8702860000    -0.5553110000     0.3818040000
O      -1.1797300000    -3.2222400000     0.1749620000
O       4.5191470000    -2.7496770000     0.0007970000
O       0.0776060000    -0.7239480000    -0.4098330000
O      -4.0136890000    -3.2971280000    -0.1442600000
O       1.6308080000    -3.0504820000     0.0497560000
Al      1.3045310000    -1.3958290000     0.7316140000
Al     -2.6849040000    -3.7777550000     0.9935850000
Al      3.1040980000    -3.4500720000    -0.8966810000
Al      7.0441520000    -0.2796790000    -0.6220650000
Al      5.3826810000    -4.3364960000     0.1868150000
Al     -4.3168560000    -4.9884890000    -0.7625670000
Al     -6.8009100000    -0.9937100000     1.2277620000
Al     -1.8983290000     5.7188670000    -0.5788550000
Al      0.9196930000     5.3300880000     0.4876190000
C      -2.6388040000     3.2858200000     2.8035470000
H      -2.6910540000     4.3134370000     3.1732970000
H      -3.6665960000     2.9572660000     2.6224380000
H      -2.2357480000     2.6621890000     3.6047650000
C       2.1994330000     2.0383850000     2.8494140000
H       3.0027960000     1.3180560000     2.6670830000
H       2.5709220000     2.7722110000     3.5675670000
H       1.3842880000     1.4879230000     3.3278460000
C      -3.3816550000    -0.0353710000     2.4369150000
H      -2.5466860000     0.0571550000     3.1361200000
H      -4.2022960000     0.5660380000     2.8408230000
H      -3.7061200000    -1.0769020000     2.4555950000
C      -0.7378740000     1.4475340000    -2.5432490000
H      -0.8753890000     2.5249930000    -2.6681700000
H      -0.0049090000     1.1188770000    -3.2839820000
H      -1.6968450000     0.9819380000    -2.7935130000
C       2.9037990000     0.3376000000    -2.5984500000
H       2.8074060000     1.1819860000    -3.2832770000
H       3.8239110000    -0.1947620000    -2.8525150000
H       2.0769590000    -0.3518420000    -2.7979010000
C       4.3603760000    -1.6647050000     2.9496640000
H       3.6129400000    -2.4221900000     3.2033870000
H       5.3277520000    -2.0362370000     3.2981020000
H       4.1220190000    -0.7697860000     3.5312070000
C       0.6920440000    -1.3722700000     2.5838570000
H       1.4686310000    -1.0670370000     3.2882050000
H      -0.1454410000    -0.6745320000     2.6902760000
H       0.3323590000    -2.3578380000     2.8936390000
C      -1.0937240000    -2.2997250000    -2.8613240000
H      -0.5871710000    -3.2599030000    -2.9934430000
H      -2.0581070000    -2.3662700000    -3.3686070000
H      -0.5062310000    -1.5418040000    -3.3884600000
C      -4.7869940000    -1.7866640000    -2.8233930000
H      -4.3287340000    -2.6096580000    -3.3738460000
H      -5.8720540000    -1.8760520000    -2.9323550000
H      -4.4912470000    -0.8586150000    -3.3234080000
C       3.2854550000     3.9731970000    -2.5443760000
H       3.2133070000     4.9951190000    -2.9307500000
H       4.0155650000     3.4550310000    -3.1745480000
H       2.3173280000     3.4913960000    -2.7205770000
C       5.4427960000     4.9320300000    -0.1209770000
H       6.2336030000     4.8803540000    -0.8745750000
H       5.1608910000     5.9873770000    -0.0388140000
H       5.8795220000     4.6603880000     0.8443440000
C       7.1650710000     1.9890740000    -0.7365580000
H       6.6898540000     2.3514840000    -1.6517970000
H       7.5159170000     2.8704870000    -0.1863910000
H       8.1221020000     1.5499930000    -1.0545160000
C       5.8675690000     2.3606170000     2.4363080000
H       6.8542670000     2.8078350000     2.5822080000
H       5.1213760000     3.1243760000     2.6691000000
H       5.7575570000     1.5627630000     3.1762560000
C       6.7031250000    -4.5607810000    -1.2493660000
H       7.5137720000    -3.8302460000    -1.1618660000
H       7.1648080000    -5.5517860000    -1.2557660000
H       6.2451100000    -4.4033960000    -2.2309280000
C       5.7001140000    -4.8807310000     2.0415020000
H       5.9852330000    -5.9346540000     2.1049950000
H       6.5102900000    -4.3041960000     2.4969610000
H       4.8145430000    -4.7381630000     2.6658290000
C       3.5594940000    -5.4551520000    -0.3882310000
H       2.9936150000    -5.7121530000     0.5124300000
H       2.9614660000    -5.7795220000    -1.2472340000
H       4.3852900000    -6.1800140000    -0.4350960000
C       2.9794140000    -3.2003630000    -2.8286340000
H       3.7616280000    -2.5473960000    -3.2208930000
H       3.0662660000    -4.1602610000    -3.3460380000
H       2.0185070000    -2.7643340000    -3.1140460000
C       0.4577670000    -5.1405700000     2.0369260000
H       0.4218400000    -6.2337520000     2.0007190000
H       1.4232850000    -4.8680480000     2.4774160000
H      -0.3024330000    -4.8139690000     2.7522010000
C       0.2781270000    -5.5036040000    -1.3407880000
H       0.8264790000    -5.1167920000    -2.2065650000
H       0.6714660000    -6.5002650000    -1.1206110000
H      -0.7576800000    -5.6344620000    -1.6740540000
C      -2.8832450000    -5.8539180000     0.6771000000
H      -2.8883910000    -6.5892460000    -0.1388070000
H      -1.8417090000    -5.9394050000     1.0164850000
H      -3.4914030000    -6.2658690000     1.4855870000
C      -2.7963580000    -3.5088090000     2.9214110000
H      -3.8011320000    -3.2446700000     3.2561490000
H      -2.5136780000    -4.4302460000     3.4383660000
H      -2.1193040000    -2.7210540000     3.2593970000
C      -3.6239480000    -5.2764700000    -2.5753900000
H      -3.3253730000    -6.3166230000    -2.7371900000
H      -4.3712240000    -5.0375140000    -3.3366460000
H      -2.7469470000    -4.6533050000    -2.7754500000
C      -6.0285710000    -5.7236090000    -0.1493600000
H      -6.8648610000    -5.3160990000    -0.7247200000
H      -6.0706220000    -6.8111340000    -0.2547940000
H      -6.2131390000    -5.4871100000     0.9020810000
C      -6.7902220000     1.5407020000    -1.8171630000
H      -6.4952590000     0.9213200000    -2.6694560000
H      -7.8631610000     1.3964610000    -1.6657140000
H      -6.6320070000     2.5811340000    -2.1066830000
C      -6.8567960000     1.2610800000     1.5293910000
H      -7.8541970000     1.6305210000     1.2854480000
H      -6.9237650000     0.7956720000     2.5236010000
H      -6.2378610000     2.1404170000     1.7635600000
C      -5.3500270000     4.4146750000     0.0273880000
H      -6.3706540000     4.0375920000    -0.0978760000
H      -5.1515280000     4.4629840000     1.1046230000
H      -5.3650080000     5.4489700000    -0.3323440000
C      -3.9058810000     3.2133540000    -2.8505500000
H      -4.6534970000     3.8733060000    -3.3014170000
H      -2.9374220000     3.4863740000    -3.2766880000
H      -4.1284360000     2.1970840000    -3.1902640000
C       1.3123920000     6.9923130000     1.4354960000
H       0.8698440000     7.8671450000     0.9555040000
H       0.9399510000     6.9683720000     2.4624470000
H       2.3938410000     7.1427270000     1.4840220000
C       0.1844190000     5.5798220000    -1.4228220000
H       0.0161020000     6.5684420000    -1.8580480000
H       1.2397040000     5.3785100000    -1.6675900000
H      -0.3070520000     4.8311770000    -2.0553940000
C       8.6199780000    -0.9047060000     0.3654070000
H       9.5347370000    -0.8771870000    -0.2322910000
H       8.7903230000    -0.3060760000     1.2647400000
H       8.4883170000    -1.9402410000     0.6950070000
C       6.6355520000    -0.8138970000    -2.4588340000
H       5.9394520000    -1.6589270000    -2.4385900000
H       6.1646900000    -0.0176250000    -3.0401660000
H       7.5254730000    -1.1433250000    -3.0006920000
C      -8.5411410000    -1.2995230000     0.3702800000
H      -9.3694200000    -0.9889970000     1.0136130000
H      -8.6374040000    -0.7596300000    -0.5752040000
H      -8.6884230000    -2.3619900000     0.1541430000
C      -6.3885910000    -1.9458240000     2.8870420000
H      -5.9938990000    -2.9378360000     2.6453930000
H      -5.6622760000    -1.4554560000     3.5360040000
H      -7.3064770000    -2.1042540000     3.4606210000
C      -2.7830310000     6.4712930000    -2.1593090000
H      -2.4902330000     5.9650740000    -3.0823300000
H      -3.8716490000     6.3981630000    -2.0891260000
H      -2.5391850000     7.5319370000    -2.2723480000
C      -1.9167720000     6.6858170000     1.1387670000
H      -2.9772820000     6.7386540000     1.4144010000
H      -1.4061790000     6.2099980000     1.9797250000
H      -1.5476170000     7.7109080000     1.0711290000
178
n16m6_γ_o4a_anion E(M06-2X) = -7936.773277
O       2.1049890000     4.4469600000     0.5237720000
Al      3.6715490000     4.2562000000    -0.3816120000
O       3.9821350000     2.4371830000    -0.1096560000
O       5.5615750000     0.1687010000     0.1205750000
Al      5.7490680000     1.9971370000     0.2259650000
Al     -4.1475380000     3.1180750000    -0.9179200000
O      -0.2137210000     3.9111610000     1.2590700000
O      -4.2169880000     1.4183330000    -0.1455550000
O      -2.6051340000     3.8774800000    -0.2709640000
Al     -1.8201590000     3.1429900000     1.1685030000
Al     -5.8387800000     0.6563780000    -0.2605320000
Al      1.3655810000     2.9918800000     1.2765830000
Al     -2.9383710000     0.3828610000     0.6150450000
O       1.2546770000     1.8364440000    -0.0976010000
O      -2.6550470000    -1.0153410000    -0.5270450000
O      -1.4968670000     1.4645370000     0.5354370000
O      -5.4117310000    -1.0996720000    -0.0189920000
Al     -0.2492070000     1.1024190000    -0.7114750000
Al     -4.1594440000    -1.9655890000    -0.9448470000
Al      2.8425900000     1.1970240000    -0.6978050000
Al     -1.1026000000    -1.8291990000    -0.9945550000
Al      4.4397810000    -0.8156610000     1.0727370000
Al      0.6462780000    -4.1863370000     0.2452320000
O       2.8902110000    -0.2992150000     0.3688580000
O      -0.9150590000    -3.2062760000     0.1780050000
O       4.8958820000    -2.3003640000    -0.0324550000
O       0.1244890000    -0.6470160000    -0.4274460000
O      -3.7390420000    -3.5103140000    -0.1446580000
O       1.8993340000    -2.8308430000     0.0528350000
Al      1.3781760000    -1.2142280000     0.7236330000
Al     -2.3778990000    -3.8793920000     0.9957940000
Al      3.4079770000    -3.1035840000    -0.8675070000
Al      6.4003390000    -1.1312910000    -0.8098250000
Al      5.6204850000    -3.9942670000     0.4052320000
Al     -3.9204310000    -5.2241170000    -0.7472130000
Al     -6.7182890000    -1.4015420000     1.2062250000
Al     -2.2337200000     5.6065230000    -0.6220020000
Al      0.5632210000     5.4141970000     0.5364200000
C      -2.9255990000     3.1455680000     2.7762310000
H      -3.0644560000     4.1684060000     3.1369240000
H      -3.9206780000     2.7391010000     2.5725200000
H      -2.4957830000     2.5590380000     3.5915080000
C       1.9864860000     2.2005060000     2.9394760000
H       2.7906820000     1.4849670000     2.7446140000
H       2.3760790000     2.9527960000     3.6284910000
H       1.1890400000     1.6569190000     3.4527130000
C      -3.3863140000    -0.2243590000     2.4166910000
H      -2.5614880000    -0.0818510000     3.1197300000
H      -4.2446820000     0.3217090000     2.8206630000
H      -3.6446680000    -1.2842080000     2.4293770000
C      -0.8333950000     1.4704520000    -2.5302440000
H      -0.9945140000     2.5403840000    -2.6843240000
H      -0.1138510000     1.1316170000    -3.2785230000
H      -1.7907880000     0.9823440000    -2.7427930000
C       2.7860090000     0.7411940000    -2.5920400000
H       2.4297600000     1.5893140000    -3.1817290000
H       3.7697900000     0.4737290000    -2.9821750000
H       2.1144580000    -0.1018970000    -2.7842610000
C       4.5562350000    -1.1438250000     2.9773760000
H       3.8357500000    -1.8959070000     3.3080400000
H       5.5531810000    -1.4910160000     3.2575780000
H       4.3542340000    -0.2269180000     3.5365710000
C       0.7825670000    -1.2492890000     2.5794050000
H       1.5445760000    -0.9095250000     3.2842400000
H      -0.0868200000    -0.5938120000     2.6972510000
H       0.4725440000    -2.2537770000     2.8807690000
C      -0.9215540000    -2.3239500000    -2.8725860000
H      -0.3650690000    -3.2579620000    -2.9904830000
H      -1.8765690000    -2.4460130000    -3.3871040000
H      -0.3699130000    -1.5416650000    -3.4023300000
C      -4.6418370000    -2.0998430000    -2.8320600000
H      -4.1266230000    -2.8980480000    -3.3685540000
H      -5.7178710000    -2.2659280000    -2.9403240000
H      -4.4106400000    -1.1618420000    -3.3471750000
C       3.3220780000     4.5127510000    -2.3130620000
H       3.1827880000     5.5622830000    -2.5922610000
H       4.1689650000     4.1422690000    -2.8997660000
H       2.4378340000     3.9663470000    -2.6597620000
C       5.0886250000     5.2924620000     0.5156850000
H       6.1046480000     5.0814530000     0.1725210000
H       4.9135190000     6.3602000000     0.3461520000
H       5.0681170000     5.1324940000     1.5973340000
C       6.8870680000     2.4458580000    -1.3236630000
H       6.4072530000     2.1187640000    -2.2530540000
H       7.0972950000     3.5124350000    -1.4313370000
H       7.8568140000     1.9372670000    -1.2690430000
C       6.2110680000     2.4005510000     2.0998950000
H       6.8661400000     1.6295380000     2.5188550000
H       6.7219970000     3.3597130000     2.2108430000
H       5.3164350000     2.4432430000     2.7309450000
C       6.9871020000    -4.5199690000    -0.9071220000
H       7.9929840000    -4.4579350000    -0.4881720000
H       6.8324530000    -5.5550070000    -1.2264640000
H       6.9818460000    -3.9091030000    -1.8147120000
C       5.7254800000    -4.3556280000     2.3216070000
H       5.9070220000    -5.4220490000     2.4860450000
H       6.5384880000    -3.8133340000     2.8094260000
H       4.8015050000    -4.0985990000     2.8442160000
C       3.8366500000    -5.0629830000    -0.2057610000
H       3.2232570000    -5.2648150000     0.6754730000
H       3.2491970000    -5.3698450000    -1.0808110000
H       4.6148750000    -5.8355770000    -0.2195300000
C       3.3860260000    -2.8904900000    -2.7963890000
H       3.6955030000    -1.8915370000    -3.1060080000
H       4.0631700000    -3.6042930000    -3.2748210000
H       2.3830100000    -3.0605380000    -3.1963730000
C       0.8657650000    -4.9738980000     2.0495590000
H       0.9960330000    -6.0602990000     2.0175220000
H       1.7593410000    -4.5576680000     2.5277920000
H       0.0381590000    -4.7693820000     2.7345220000
C       0.6635860000    -5.3933910000    -1.3243880000
H       1.2005650000    -5.0100820000    -2.1982790000
H       1.0859690000    -6.3740410000    -1.0853060000
H      -0.3670410000    -5.5621390000    -1.6560870000
C      -2.4063650000    -5.9650370000     0.6887260000
H      -2.3683910000    -6.7008120000    -0.1259650000
H      -1.3575560000    -5.9747510000     1.0154420000
H      -2.9737580000    -6.4183500000     1.5046510000
C      -2.5180460000    -3.6142090000     2.9222200000
H      -3.5459060000    -3.4401560000     3.2465760000
H      -2.1599070000    -4.5047060000     3.4464580000
H      -1.9191970000    -2.7669760000     3.2632590000
C      -3.2222650000    -5.4791330000    -2.5627670000
H      -2.8317640000    -6.4903180000    -2.7118110000
H      -3.9966610000    -5.3222210000    -3.3181700000
H      -2.4089230000    -4.7814230000    -2.7838380000
C      -5.5599010000    -6.0853580000    -0.1042890000
H      -6.4341540000    -5.7451590000    -0.6667680000
H      -5.5207170000    -7.1733050000    -0.2059440000
H      -5.7451450000    -5.8591760000     0.9492880000
C      -6.8743870000     1.1057060000    -1.8533480000
H      -6.5318250000     0.5070540000    -2.7026370000
H      -7.9345290000     0.8842670000    -1.7052430000
H      -6.7905460000     2.1539870000    -2.1453170000
C      -6.9312290000     0.8389730000     1.4946830000
H      -7.9525500000     1.1339140000     1.2485500000
H      -6.9620690000     0.3852130000     2.4959450000
H      -6.3761710000     1.7637890000     1.7145390000
C      -5.6319460000     4.0967410000    -0.0289280000
H      -6.6251920000     3.6558850000    -0.1663360000
H      -5.4516770000     4.1634670000     1.0503910000
H      -5.7056800000     5.1262890000    -0.3953180000
C      -4.1002930000     2.9646990000    -2.8843360000
H      -4.8959200000     3.5610230000    -3.3416180000
H      -3.1554410000     3.3060520000    -3.3137480000
H      -4.2455630000     1.9307440000    -3.2127590000
C       0.8079260000     7.1189950000     1.4562020000
H       0.3093720000     7.9484950000     0.9514890000
H       0.4202970000     7.0853660000     2.4772690000
H       1.8742920000     7.3503340000     1.5194060000
C      -0.1353510000     5.5810160000    -1.4021000000
H      -0.5492040000     4.7927100000    -2.0416000000
H      -0.3398080000     6.5486500000    -1.8679080000
H       0.9420000000     5.4404610000    -1.5915240000
C      -8.4262300000    -1.8411350000     0.3420220000
H      -9.2796070000    -1.5883020000     0.9777340000
H      -8.5559080000    -1.3168380000    -0.6082660000
H      -8.4933350000    -2.9131480000     0.1331550000
C      -6.2434020000    -2.3206690000     2.8683590000
H      -5.7637110000    -3.2751350000     2.6285060000
H      -5.5676650000    -1.7734470000     3.5264580000
H      -7.1503260000    -2.5586180000     3.4317430000
C       7.9883930000    -1.6451930000     0.2345420000
H       8.7079370000    -2.2483840000    -0.3206270000
H       8.4924090000    -0.7174780000     0.5274940000
H       7.7689830000    -2.1718210000     1.1705960000
C       6.4125970000    -1.0868560000    -2.7624360000
H       7.4039680000    -0.7610490000    -3.0914820000
H       6.2294860000    -2.0672130000    -3.2081430000
H       5.6892070000    -0.3919340000    -3.1892600000
C      -3.1325120000     6.2744280000    -2.2329690000
H      -4.2136930000     6.1163120000    -2.1871390000
H      -2.9702860000     7.3498550000    -2.3521110000
H      -2.7792760000     5.7846470000    -3.1436500000
C      -2.3810920000     6.5873580000     1.0826320000
H      -2.0890130000     7.6369780000     1.0140500000
H      -3.4506880000     6.5616260000     1.3251900000
H      -1.8611850000     6.1613470000     1.9445580000
178
n16m6_γ_o4b_anion E(M06-2X) = -7936.772493
O       2.7217250000     4.1501890000     0.3904470000
Al      4.2000160000     3.6769730000    -0.5312490000
O       4.2794500000     1.8475600000    -0.1173090000
O       5.5732620000    -0.5973040000     0.2675500000
Al      5.8399590000     1.1846690000     0.4736460000
Al     -3.7599830000     3.5543980000    -0.7774910000
O       0.3713640000     3.9632120000     1.2036380000
O      -4.0019380000     1.9869650000     0.1818210000
O      -2.0904640000     4.1758070000    -0.2376370000
Al     -1.3342420000     3.4222380000     1.2039160000
Al     -5.7689000000     1.4805720000     0.3984150000
Al      1.8115170000     2.8467980000     1.2426670000
Al     -2.7911530000     0.8082320000     0.7732750000
O       1.5321290000     1.6503750000    -0.0708600000
O      -2.7395540000    -0.5192340000    -0.5169250000
O      -1.2336480000     1.7031270000     0.6139690000
O      -5.4764890000    -0.3268040000     0.1614770000
Al     -0.0806420000     1.1567280000    -0.6450990000
Al     -4.3670620000    -1.0317290000    -1.0353550000
Al      2.9690970000     0.7258230000    -0.6564370000
Al     -1.3429780000    -1.5717190000    -0.9901530000
Al      4.3008270000    -1.6073250000     0.9937870000
Al     -0.1820080000    -4.2146160000     0.2048160000
O       2.8238220000    -0.7393900000     0.4158580000
O      -1.5836070000    -2.9854190000     0.1201890000
O       4.1755230000    -3.1271630000     0.0659110000
O       0.0274070000    -0.6266930000    -0.3399630000
O      -4.5641080000    -2.6962610000    -0.0662820000
O       1.2671750000    -3.0950460000     0.0467810000
Al      1.1923550000    -1.4263920000     0.7757040000
Al     -3.1221080000    -3.3741810000     0.9545360000
Al      2.7134280000    -3.6537880000    -0.8700170000
Al      6.9628730000    -0.8847900000    -0.8568570000
Al      4.8017080000    -4.8081260000     0.3528240000
Al     -4.8584500000    -4.3966310000    -0.8476920000
Al     -6.2494970000    -1.8480720000     0.7473180000
Al      1.3062380000     5.3135020000     0.3736010000
C      -2.3326260000     3.6306710000     2.8654090000
H      -2.3644270000     4.6847280000     3.1549670000
H      -3.3693020000     3.2981260000     2.7530430000
H      -1.8931350000     3.0742180000     3.6969290000
C       2.3986930000     2.0589220000     2.9207760000
H       3.0038260000     2.7524090000     3.5088950000
H       1.5540540000     1.7503350000     3.5420050000
H       3.0018780000     1.1643540000     2.7357780000
C      -3.0542440000     0.0647120000     2.5531170000
H      -2.2604170000    -0.6377160000     2.8205390000
H      -3.0473150000     0.8614040000     3.3013170000
H      -4.0094890000    -0.4557310000     2.6453040000
C      -0.5480910000     1.5981610000    -2.4834480000
H      -0.9665990000     2.6055680000    -2.5497600000
H       0.3217660000     1.5444190000    -3.1435550000
H      -1.3087180000     0.9257250000    -2.8918120000
C       2.9601620000     0.2054230000    -2.5310760000
H       2.9661380000     1.0576700000    -3.2129840000
H       3.8396020000    -0.4046080000    -2.7560390000
H       2.0837060000    -0.4076790000    -2.7650220000
C       4.4767260000    -1.8427630000     2.9224020000
H       3.7802440000    -2.5857650000     3.3183410000
H       5.4859350000    -2.1749070000     3.1829240000
H       4.2981150000    -0.9060910000     3.4581480000
C       0.6486710000    -1.3878130000     2.6446380000
H       1.4714560000    -1.5975130000     3.3318750000
H       0.2446350000    -0.4051670000     2.9054570000
H      -0.1380450000    -2.1242170000     2.8364480000
C      -1.1734290000    -2.0282280000    -2.8805640000
H      -0.9568050000    -3.0878720000    -3.0369710000
H      -2.0567840000    -1.7799610000    -3.4726230000
H      -0.3415020000    -1.4564910000    -3.3031690000
C      -4.8434160000    -1.0366420000    -2.9135550000
H      -4.3103010000    -1.7689390000    -3.5180840000
H      -5.9158710000    -1.2128660000    -3.0289890000
H      -4.6340560000    -0.0456940000    -3.3276100000
C       3.8504110000     3.8296960000    -2.4707380000
H       3.8658160000     4.8680930000    -2.8174800000
H       4.6007460000     3.2926210000    -3.0599860000
H       2.8766970000     3.4118730000    -2.7487660000
C       5.8182660000     4.5131660000     0.2350290000
H       6.7760850000     4.0948490000    -0.0890810000
H       5.8332750000     5.5687000000    -0.0563230000
H       5.8025550000     4.4875400000     1.3280110000
C       7.2850850000     1.3574880000    -1.0279630000
H       6.7493310000     2.1198140000    -1.6061370000
H       8.0911940000     1.8557560000    -0.4828700000
H       7.8081440000     0.8107640000    -1.8267080000
C       6.4462400000     1.7610930000     2.2339930000
H       6.9268950000     0.9319800000     2.7607150000
H       7.1631180000     2.5828450000     2.1774820000
H       5.6087190000     2.1003380000     2.8493180000
C       6.1994780000    -5.2450690000    -0.9543980000
H       7.0777340000    -4.6044530000    -0.8268260000
H       6.5452380000    -6.2796680000    -0.8828980000
H       5.8430170000    -5.0854740000    -1.9767710000
C       4.8497610000    -5.3529920000     2.2330300000
H       5.0496940000    -6.4231780000     2.3359130000
H       5.6279360000    -4.8253160000     2.7908820000
H       3.9010230000    -5.1451420000     2.7348080000
C       2.8979660000    -5.6986450000    -0.3648320000
H       2.2607240000    -5.9011180000     0.5012530000
H       2.3154590000    -5.9486270000    -1.2587970000
H       3.6424510000    -6.5080130000    -0.3797690000
C       2.6551910000    -3.3687540000    -2.7996180000
H       3.4281660000    -2.6836050000    -3.1516850000
H       2.7890180000    -4.3135840000    -3.3345780000
H       1.6909810000    -2.9548630000    -3.1070940000
C      -0.1405360000    -5.0835740000     1.9822160000
H      -0.1369510000    -6.1749650000     1.8957640000
H       0.7858170000    -4.8004750000     2.4936520000
H      -0.9535450000    -4.8196630000     2.6633350000
C      -0.3275830000    -5.3545500000    -1.4094640000
H       0.3126650000    -5.0393850000    -2.2402970000
H      -0.0974630000    -6.4030080000    -1.1985630000
H      -1.3542310000    -5.3195710000    -1.7914650000
C      -3.4635660000    -5.3999040000     0.4831980000
H      -3.4354290000    -6.0676660000    -0.3881120000
H      -2.4466500000    -5.5360930000     0.8745890000
H      -4.1213610000    -5.8557970000     1.2255680000
C      -3.1996790000    -3.2850260000     2.8976380000
H      -3.9599310000    -2.6141700000     3.2892320000
H      -3.4019690000    -4.2853680000     3.2926680000
H      -2.2410160000    -2.9600020000     3.3061340000
C      -4.1675620000    -4.4471740000    -2.6748480000
H      -3.9555290000    -5.4791490000    -2.9710170000
H      -4.8811000000    -4.0441960000    -3.3971290000
H      -3.2360860000    -3.8841780000    -2.7857460000
C      -6.4955810000    -5.2920320000    -0.2505870000
H      -7.3425520000    -5.1197180000    -0.9156560000
H      -6.3191310000    -6.3716150000    -0.2122160000
H      -6.8011610000    -4.9823730000     0.7536280000
C      -6.8306110000     2.0656710000    -1.1577510000
H      -7.8476380000     1.6663860000    -1.0797380000
H      -6.9183680000     3.1490740000    -1.2660670000
H      -6.4096600000     1.6779760000    -2.0916570000
C      -6.4062380000     1.7213950000     2.2466680000
H      -6.6694830000     2.7604250000     2.4622980000
H      -7.2992340000     1.1199650000     2.4501840000
H      -5.6452350000     1.4227220000     2.9740110000
C      -5.0432570000     4.9092360000    -0.0945200000
H      -5.7043500000     5.2826480000    -0.8820480000
H      -5.6871050000     4.5162110000     0.6996540000
H      -4.5283310000     5.7775850000     0.3316250000
C      -3.7431430000     3.1067910000    -2.7005680000
H      -4.7407900000     3.2455810000    -3.1279340000
H      -3.0518910000     3.7172940000    -3.2878570000
H      -3.4615240000     2.0617960000    -2.8637090000
C       1.8247480000     6.9981010000     1.2203190000
H       1.4989490000     7.8725190000     0.6533660000
H       1.4062270000     7.0948250000     2.2248710000
H       2.9129420000     7.0424780000     1.3136180000
C       0.5758230000     5.4667990000    -1.5361520000
H       0.0129790000     4.7031420000    -2.0861580000
H       0.4364600000     6.4311460000    -2.0324060000
H       1.6066730000     5.1936200000    -1.8155880000
C       8.5696140000    -1.4654130000     0.1079580000
H       9.4654600000    -1.4378250000    -0.5179360000
H       8.7571130000    -0.8365270000     0.9828960000
H       8.4663920000    -2.4930920000     0.4691930000
C       6.4536070000    -1.5945760000    -2.6085740000
H       5.6975790000    -2.3749370000    -2.4745540000
H       6.0272210000    -0.8418940000    -3.2759000000
H       7.3013890000    -2.0539820000    -3.1231540000
C      -7.6810580000    -2.2983380000    -0.5272060000
H      -7.3229560000    -2.6304640000    -1.5075150000
H      -8.3695670000    -3.0607570000    -0.1585710000
H      -8.2606990000    -1.3868710000    -0.7096510000
C      -6.4843540000    -2.1853220000     2.6581100000
H      -7.5483210000    -2.0692220000     2.8859190000
H      -6.2056270000    -3.2024210000     2.9461250000
H      -5.9377040000    -1.4921170000     3.2995680000
Al     -1.5434110000     5.8174010000    -0.7034170000
C      -2.3730730000     6.4998710000    -2.3407690000
H      -3.4625110000     6.4110700000    -2.2902320000
H      -2.1401440000     7.5580020000    -2.4904240000
H      -2.0481400000     5.9603240000    -3.2334460000
C      -1.4176090000     6.9228380000     0.9227120000
H      -0.9093860000     7.8767620000     0.7707350000
H      -2.4548700000     7.1473530000     1.1976110000
H      -0.9665200000     6.4485040000     1.7981720000
178
n16m6_γ_2o4_anion E(M06-2X) = -7936.772825
O       2.4543410000     4.3583350000     0.4356360000
Al      4.0139890000     3.9872070000    -0.4232400000
O       4.1782940000     2.1604590000    -0.0668900000
O       5.5312630000    -0.2445850000     0.1556550000
Al      5.8932810000     1.5621790000     0.2673140000
Al     -3.9779020000     3.3204630000    -0.8118840000
O       0.0992980000     4.0418830000     1.1955130000
O      -4.1232870000     1.7511580000     0.1713620000
O      -2.3568160000     4.0569070000    -0.2771490000
Al     -1.5651070000     3.3900610000     1.1878410000
Al     -5.8486520000     1.1246350000     0.3946980000
Al      1.6116610000     3.0227610000     1.2917920000
Al     -2.8313080000     0.6719250000     0.7764700000
O       1.4265420000     1.8004870000    -0.0160420000
O      -2.6839900000    -0.6544240000    -0.5129180000
O      -1.3419500000     1.6710860000     0.6214220000
O      -5.4276080000    -0.6624330000     0.1667920000
Al     -0.1385040000     1.2223570000    -0.6290310000
Al     -4.2707990000    -1.2787890000    -1.0328240000
Al      2.9381190000     0.9951590000    -0.5921040000
Al     -1.2159850000    -1.5935600000    -0.9844170000
Al      4.3634560000    -1.1657790000     1.1205960000
Al      0.1698660000    -4.1192420000     0.2620870000
O       2.8447650000    -0.4742730000     0.5164690000
O      -1.3217890000    -3.0107360000     0.1480280000
O       4.6248730000    -2.6334380000    -0.0654230000
O       0.0782900000    -0.5568640000    -0.3275970000
O      -4.3296530000    -2.9568770000    -0.0642710000
O       1.5616690000    -2.8978970000     0.1159280000
Al      1.2556280000    -1.2434310000     0.8358190000
Al     -2.8433450000    -3.5214060000     0.9585710000
Al      3.0363110000    -3.3337140000    -0.8084720000
Al      6.2355730000    -1.5910400000    -0.8168190000
Al      5.2737170000    -4.3898990000     0.2349270000
Al     -4.5056260000    -4.6725240000    -0.8401460000
Al     -6.0827520000    -2.2372550000     0.7512570000
Al      0.9713260000     5.4222050000     0.3428160000
C      -2.5940570000     3.5430470000     2.8366580000
H      -2.7058010000     4.5953720000     3.1123310000
H      -3.6024340000     3.1339140000     2.7193900000
H      -2.1225170000     3.0312580000     3.6793200000
C       2.1776240000     2.2772620000     2.9981410000
H       2.7035110000     1.3292190000     2.8485670000
H       2.8558950000     2.9503420000     3.5270660000
H       1.3296230000     2.0757060000     3.6577130000
C      -3.0562410000    -0.0819260000     2.5577830000
H      -2.2354400000    -0.7499450000     2.8306350000
H      -3.0809660000     0.7196260000     3.3007480000
H      -3.9906270000    -0.6382920000     2.6532500000
C      -0.6080960000     1.6527250000    -2.4701370000
H      -1.2031490000     2.5679310000    -2.5133080000
H       0.2838830000     1.7949550000    -3.0861650000
H      -1.2122360000     0.8747280000    -2.9470260000
C       2.8643160000     0.3565420000    -2.4324360000
H       3.0021290000     1.1479450000    -3.1719320000
H       3.6381210000    -0.3944300000    -2.6077350000
H       1.9043860000    -0.1298050000    -2.6373810000
C       4.4983380000    -1.6182360000     2.9992080000
H       3.7842490000    -2.3987790000     3.2757130000
H       5.4971700000    -1.9777230000     3.2559430000
H       4.2858040000    -0.7450360000     3.6208060000
C       0.6666560000    -1.2517470000     2.6893280000
H       1.4772170000    -1.4466690000     3.3954350000
H       0.2336600000    -0.2809650000     2.9489510000
H      -0.1062110000    -2.0072800000     2.8564080000
C      -0.9955630000    -2.0645550000    -2.8660110000
H      -0.7087200000    -3.1098540000    -3.0051870000
H      -1.8862110000    -1.8824460000    -3.4710500000
H      -0.1979360000    -1.4464810000    -3.2894050000
C      -4.7418700000    -1.3265000000    -2.9114370000
H      -4.1435120000    -2.0073150000    -3.5152620000
H      -5.7936630000    -1.5992670000    -3.0293380000
H      -4.6218890000    -0.3204790000    -3.3244240000
C       3.7177560000     4.1666470000    -2.3719100000
H       3.6073820000     5.2051380000    -2.7005720000
H       4.5649720000     3.7497400000    -2.9258590000
H       2.8250750000     3.6259210000    -2.7076440000
C       5.5015240000     4.9288050000     0.4652360000
H       6.5016040000     4.6093240000     0.1610760000
H       5.4329930000     6.0004090000     0.2508920000
H       5.4379630000     4.8164670000     1.5515320000
C       7.0690370000     1.8961780000    -1.2833210000
H       6.5629460000     1.6039390000    -2.2105320000
H       7.3683860000     2.9404070000    -1.3988500000
H       7.9926850000     1.3084690000    -1.2237080000
C       6.3917450000     1.9068660000     2.1412580000
H       7.1001920000     1.1561220000     2.5063700000
H       6.8507480000     2.8875390000     2.2849340000
H       5.5135540000     1.8686380000     2.7956890000
C       6.3360700000    -1.5200490000    -2.7635380000
H       5.5778310000    -0.9030670000    -3.2453000000
H       7.3095400000    -1.0962230000    -3.0298320000
H       6.2922010000    -2.5206050000    -3.2014130000
C       7.7232150000    -2.2848630000     0.2787580000
H       8.1511280000    -3.2544270000     0.0209430000
H       8.5303910000    -1.5490450000     0.1798350000
H       7.4699630000    -2.2982440000     1.3439850000
C       6.1834990000    -4.9871950000    -1.4041520000
H       7.1479020000    -4.5205760000    -1.6067460000
H       6.3549610000    -6.0675960000    -1.3542460000
H       5.5481070000    -4.8128610000    -2.2794030000
C       5.7532860000    -4.8144280000     2.0784170000
H       5.8879410000    -5.8946490000     2.1880170000
H       6.6887780000    -4.3408640000     2.3824260000
H       4.9822780000    -4.5090380000     2.7889040000
C       3.3075560000    -5.2708810000    -0.0070090000
H       2.8000420000    -5.3117170000     0.9598450000
H       2.5769960000    -5.5764710000    -0.7671630000
H       3.9852300000    -6.1342460000    -0.0371900000
C       2.9690710000    -3.2331630000    -2.7487180000
H       3.8374200000    -2.7213370000    -3.1679670000
H       2.9367840000    -4.2362460000    -3.1839280000
H       2.0770930000    -2.6994110000    -3.0858040000
C       0.2666380000    -4.9479370000     2.0557850000
H       0.5586490000    -6.0007400000     1.9847870000
H       1.0320490000    -4.4398600000     2.6523110000
H      -0.6499660000    -4.9147000000     2.6497370000
C       0.1060380000    -5.2819120000    -1.3411340000
H       0.7412280000    -4.9538410000    -2.1703160000
H       0.3697840000    -6.3198370000    -1.1160050000
H      -0.9168370000    -5.2907240000    -1.7341970000
C      -3.0178540000    -5.5665510000     0.4771890000
H      -2.9542810000    -6.2249740000    -0.3994090000
H      -1.9878710000    -5.6304940000     0.8512460000
H      -3.6293170000    -6.0752290000     1.2247810000
C      -2.9513840000    -3.4452680000     2.9008180000
H      -3.7218730000    -2.7787160000     3.2794790000
H      -3.1578840000    -4.4472220000     3.2896140000
H      -2.0023940000    -3.1180230000     3.3296040000
C      -3.8294160000    -4.6796690000    -2.6734340000
H      -3.5534180000    -5.6957170000    -2.9718830000
H      -4.5743160000    -4.3242610000    -3.3889950000
H      -2.9384930000    -4.0562100000    -2.7937470000
C      -6.0575390000    -5.6921990000    -0.2169650000
H      -6.9199790000    -5.6001650000    -0.8780810000
H      -5.7927800000    -6.7529000000    -0.1642810000
H      -6.3813520000    -5.3932880000     0.7848260000
C      -7.4639970000    -2.8007850000    -0.5337660000
H      -8.0999900000    -3.6079010000    -0.1660700000
H      -8.1053050000    -1.9346550000    -0.7301560000
H      -7.0728870000    -3.1134060000    -1.5079740000
C      -6.2915160000    -2.5982480000     2.6603940000
H      -5.9230260000    -3.5864850000     2.9478070000
H      -5.8102110000    -1.8602620000     3.3042220000
H      -7.3620150000    -2.5783980000     2.8861310000
C      -6.9590460000     1.6125830000    -1.1605890000
H      -7.9469620000     1.1489240000    -1.0657400000
H      -7.1182360000     2.6861010000    -1.2842470000
H      -6.5220770000     1.2384380000    -2.0925170000
C      -6.5041740000     1.3333230000     2.2405280000
H      -6.8495340000     2.3513510000     2.4403390000
H      -7.3488490000     0.6669510000     2.4483160000
H      -5.7264950000     1.1058210000     2.9756160000
C      -5.3567900000     4.5919230000    -0.1593560000
H      -6.0513980000     4.8890990000    -0.9503320000
H      -5.9612720000     4.1763210000     0.6542330000
H      -4.9039080000     5.5091350000     0.2329490000
C      -3.9293420000     2.8201520000    -2.7221010000
H      -4.9427530000     2.8240990000    -3.1348650000
H      -3.3266030000     3.4912560000    -3.3397700000
H      -3.5251900000     1.8120200000    -2.8595220000
C       1.3550530000     7.1756570000     1.1166230000
H       0.9853820000     7.9979460000     0.5007190000
H       0.9090730000     7.2923350000     2.1070370000
H       2.4358660000     7.2950830000     1.2272910000
C       0.2525500000     5.4508220000    -1.5842180000
H      -0.2458850000     4.6364200000    -2.1232880000
H       0.0880230000     6.3835260000    -2.1304890000
H       1.3069960000     5.2178260000    -1.8104110000
Al     -1.8731160000     5.7078220000    -0.7940300000
C      -2.7292830000     6.2848050000    -2.4597140000
H      -3.8117060000     6.1298220000    -2.4149200000
H      -2.5613820000     7.3501570000    -2.6418190000
H      -2.3624220000     5.7390280000    -3.3322900000
C      -1.8644390000     6.8667330000     0.8008200000
H      -1.4228670000     7.8504360000     0.6315250000
H      -2.9212440000     7.0226830000     1.0473520000
H      -1.3993830000     6.4517170000     1.6990530000
187
n16m7_α_o3_phf E(M06-2X) = -8258.937777
Al     -4.3578830000     2.7775120000     1.0792850000
Al     -6.5986050000    -2.0341430000    -0.2488590000
Al     -5.5516350000     0.4184630000    -0.7103030000
Al     -1.5592190000     2.5879240000    -0.2688040000
Al     -3.3723420000    -5.1824480000    -1.9475950000
Al     -0.7006910000    -1.8886050000    -0.1146280000
Al     -2.4943830000    -4.4176500000     0.4613840000
Al      2.4426990000     1.0725840000    -0.3480530000
Al     -0.0440730000     0.7415330000     1.7566950000
Al      4.0242670000    -1.5164790000    -1.0537340000
Al      1.9588430000    -1.4704120000     1.3960850000
Al     -3.4842060000    -1.9435060000    -1.4286640000
Al      5.5034060000    -3.9834790000     0.6202980000
Al     -2.9213290000     0.0368500000     0.9630980000
Al      0.2554230000    -4.0038910000     1.9443380000
Al      1.1902310000     3.4781580000     1.1468170000
Al      4.1253560000     3.6668640000    -0.1171090000
Al      2.8554600000    -4.2553090000     0.1789290000
Al      5.5195000000     0.8835450000     0.4225350000
Al      6.7223700000     0.1449750000    -1.8620600000
O      -5.0325960000    -1.3020850000    -0.8044100000
O      -0.9983020000    -3.4671100000     0.7065360000
O      -1.5801100000     1.2562740000     0.9317660000
O       5.4635960000    -0.5151030000    -0.7178210000
O       4.1675800000    -3.0677270000    -0.2036720000
O      -2.3486700000    -1.1410540000    -0.2631580000
O       0.2382440000    -0.9056020000     1.0872290000
O      -4.2381410000     1.1322090000     0.3357740000
O       1.7432280000    -3.2303190000     1.1538950000
O      -0.4474150000     3.7743450000     0.4834610000
O       2.7953800000    -0.6677780000    -0.0019460000
O      -3.3538870000    -3.6505320000    -0.9382500000
O       1.2741720000     1.6697090000     0.9144990000
O       4.0514900000     1.8661530000    -0.0014410000
O      -2.9850480000     3.7583270000     0.2467960000
O       2.3658870000     4.0846030000    -0.0361510000
C      -0.1734140000     1.0267610000     3.6784150000
H      -0.8375320000     1.8715570000     3.8878590000
H       0.7933150000     1.2430340000     4.1367450000
H      -0.5950550000     0.1540990000     4.1843770000
C       1.8486030000     1.4574620000    -2.1684610000
H       2.6772740000     1.7992600000    -2.7977600000
H       1.0962450000     2.2498260000    -2.1790150000
H       1.4117230000     0.5854840000    -2.6602520000
C      -1.6633820000     1.9358240000    -2.0905500000
H      -1.0491050000     1.0366070000    -2.1910920000
H      -1.3610620000     2.6398090000    -2.8666110000
H      -2.6981870000     1.6353960000    -2.2902540000
C       4.4292170000     4.3081400000    -2.0448380000
H       4.9886660000     3.3941760000    -2.2960630000
H       5.1453780000     5.1313680000    -2.0555390000
H       3.8208630000     4.4091430000    -2.9572420000
C       5.3238920000     4.4816910000     1.1956060000
H       5.7087080000     3.7764260000     1.9372700000
H       4.7753050000     5.2529490000     1.7445780000
H       6.1814980000     4.9728520000     0.7284720000
C      -3.2251070000    -0.8006170000     2.6921760000
H      -2.4485580000    -1.5457190000     2.8995710000
H      -4.1815500000    -1.3319630000     2.6984500000
H      -3.2372560000    -0.0915880000     3.5226370000
C       6.5952910000    -4.9603320000    -0.6772560000
H       7.2860740000    -5.6603500000    -0.2008360000
H       7.1975700000    -4.2686090000    -1.2738000000
H       5.9718180000    -5.5279620000    -1.3739590000
C       0.1171550000    -2.0707470000    -1.8757350000
H      -0.3226830000    -2.9146380000    -2.4166020000
H       1.1907860000    -2.2628250000    -1.8159950000
H      -0.0217810000    -1.1838450000    -2.4991630000
C       1.9740590000    -5.1510620000    -1.3172300000
H       1.9938330000    -6.2399030000    -1.2252460000
H       2.4425320000    -4.8924700000    -2.2707260000
H       0.9271690000    -4.8391500000    -1.3766910000
C      -5.8352540000     1.3991550000    -2.3720730000
H      -5.0571780000     2.1382500000    -2.5729780000
H      -6.7945200000     1.9240300000    -2.3777710000
H      -5.8435230000     0.7042920000    -3.2167230000
C      -3.2248340000    -1.5803150000    -3.3247530000
H      -4.0211540000    -2.0328540000    -3.9236530000
H      -2.2725350000    -1.9644890000    -3.6966980000
H      -3.2451190000    -0.5044270000    -3.5229750000
C      -0.0999730000    -3.1532950000     3.6830540000
H      -0.2250810000    -2.0700390000     3.6060210000
H       0.7030370000    -3.3391110000     4.4024700000
H      -1.0234230000    -3.5512550000     4.1164440000
C       7.1771750000     1.8144310000    -0.4398500000
H       7.5089290000     2.1885690000    -1.4184530000
H       8.0749010000     1.4819390000     0.0871310000
H       6.8901110000     2.7544710000     0.0505580000
C       2.6452960000    -0.8762770000     3.1214060000
H       2.9439240000     0.1762440000     3.1181670000
H       3.5270270000    -1.4590230000     3.4015720000
H       1.9053390000    -1.0137550000     3.9127200000
C      -3.3969650000    -4.7881910000     2.1496560000
H      -2.6920820000    -5.2487850000     2.8502040000
H      -4.2346330000    -5.4801930000     2.0326170000
H      -3.7761320000    -3.8803150000     2.6247660000
C       3.9686920000    -5.4246720000     1.4733460000
H       4.9681440000    -5.8789890000     1.5385970000
H       3.3660860000    -6.3138180000     1.2492080000
H       3.7162400000    -5.1148730000     2.4908700000
C       3.6890540000    -1.6835160000    -2.9696150000
H       3.3367280000    -0.7531960000    -3.4212590000
H       2.9579930000    -2.4613760000    -3.2000340000
H       4.6184980000    -1.9574570000    -3.4807960000
C      -4.3665960000     2.7655880000     3.0162850000
H      -4.5253260000     3.7602040000     3.4373080000
H      -3.4174960000     2.3897460000     3.4083180000
H      -5.1560430000     2.1093620000     3.3931740000
C       5.8215720000     0.6137420000     2.3250380000
H       6.8899100000     0.5650710000     2.5507270000
H       5.3741720000    -0.3199080000     2.6692610000
H       5.3900640000     1.4217350000     2.9213220000
C       6.2134730000    -3.1220480000     2.2244030000
H       5.4227550000    -2.7947350000     2.9043010000
H       6.8042770000    -2.2392560000     1.9631850000
H       6.8679850000    -3.7986050000     2.7804100000
C       5.9136520000     0.9362190000    -3.4659170000
H       5.8446490000     0.2089620000    -4.2789390000
H       6.4854060000     1.7895380000    -3.8420630000
H       4.8944440000     1.2799570000    -3.2644040000
C       8.3893480000    -0.8751450000    -1.8575100000
H       8.6362250000    -1.2274140000    -0.8522750000
H       9.2307870000    -0.2768890000    -2.2166670000
H       8.3195590000    -1.7534220000    -2.5051110000
C       1.5014770000     4.1321710000     2.9536580000
H       1.5717840000     5.2238460000     2.9709470000
H       2.4528750000     3.7444250000     3.3322090000
H       0.7247660000     3.8382390000     3.6619980000
C      -5.9675950000     3.6738330000     0.1847210000
H      -6.5720520000     2.7662300000     0.3197810000
H      -6.3931700000     4.4064600000     0.8721310000
H      -6.2821890000     3.9628420000    -0.8289180000
C      -7.2230500000     0.1213830000     0.4551730000
H      -6.9236960000     0.5354160000     1.4253500000
H      -7.9212390000     0.8234830000    -0.0125550000
H      -7.9004300000    -0.6929660000     0.7544530000
C      -1.9833920000    -6.1785820000    -0.5524560000
H      -0.9527190000    -6.0548940000    -0.8936890000
H      -1.9417600000    -6.6967690000     0.4133120000
H      -2.4101870000    -6.9740750000    -1.1804130000
C       0.4784050000    -5.9672830000     1.9097870000
H      -0.4334640000    -6.4631990000     2.2592910000
H       0.7198510000    -6.3984510000     0.9339660000
H       1.2663360000    -6.2643430000     2.6093940000
C      -6.5039450000    -3.1203970000     1.3644440000
H      -5.8934180000    -4.0084660000     1.1819140000
H      -6.0633550000    -2.5954190000     2.2147960000
H      -7.4978270000    -3.4639660000     1.6625520000
C      -7.8040320000    -2.3450620000    -1.7562000000
H      -7.4853780000    -3.2093380000    -2.3455010000
H      -8.8287440000    -2.5377870000    -1.4295100000
H      -7.8258600000    -1.4853880000    -2.4324690000
C      -5.1275810000    -6.0446960000    -1.7999880000
H      -5.8933090000    -5.4827090000    -2.3428810000
H      -5.1289030000    -7.0597880000    -2.2055250000
H      -5.4524890000    -6.1064220000    -0.7566480000
C      -2.3440500000    -5.0811850000    -3.6099660000
H      -2.2330630000    -6.0754670000    -4.0520790000
H      -2.8350870000    -4.4483110000    -4.3536190000
H      -1.3389720000    -4.6808810000    -3.4523730000
Al      2.3756910000     5.1917710000    -1.4829400000
Al     -4.2440780000     4.8006570000    -0.7414980000
C      -4.6430540000     6.4706780000     0.1939140000
H      -4.1333420000     7.3248230000    -0.2526110000
H      -5.7179780000     6.6653730000     0.1407630000
H      -4.3797020000     6.4457840000     1.2566820000
C      -4.0637790000     4.6178100000    -2.6714310000
H      -5.0417300000     4.5789260000    -3.1584810000
H      -3.5493780000     5.5025760000    -3.0578490000
H      -3.4980520000     3.7442450000    -2.9952390000
C       2.9544470000     7.0003150000    -1.0024230000
H       3.7414840000     6.9857820000    -0.2431160000
H       3.3463440000     7.5320020000    -1.8738870000
H       2.1290320000     7.5989620000    -0.6067420000
C       0.9719550000     4.8656680000    -2.8078650000
H       1.2238500000     4.1136180000    -3.5579060000
H       0.0632110000     4.5274450000    -2.2990530000
H       0.7223780000     5.7939450000    -3.3280150000
Al     -1.6504930000     5.0457520000     1.0061540000
C      -1.8922020000     5.2106290000     2.9336400000
H      -1.8509040000     4.2405720000     3.4352310000
H      -1.0941280000     5.8280490000     3.3555570000
H      -2.8410470000     5.6823930000     3.2004960000
C      -1.4292530000     6.5243830000    -0.2643880000
H      -1.7973210000     6.3182470000    -1.2755000000
H      -1.8707090000     7.4651670000     0.0653700000
H      -0.3503330000     6.6907090000    -0.3732080000
187
n16m7_α_o4a_phf E(M06-2X) = -8258.949415
Al     -4.1168870000     3.1659710000     1.0575000000
Al     -5.9021590000    -2.4086730000    -0.2436120000
Al     -5.6530360000     0.8840350000    -0.5581170000
Al     -1.3400490000     2.7479100000    -0.2751990000
Al     -4.3258350000    -4.7916150000    -1.7857390000
Al     -0.8344940000    -1.7538730000    -0.2012430000
Al     -2.9390850000    -4.1111300000     0.3934270000
Al      2.5401120000     0.9032550000    -0.3515740000
Al      0.0234800000     0.7642820000     1.7322010000
Al      3.9243010000    -1.8041700000    -1.0403570000
Al      1.8164710000    -1.6283650000     1.3457750000
Al     -3.6331510000    -1.4732940000    -1.4764410000
Al      5.1539780000    -4.3884040000     0.6660400000
Al     -2.9209540000     0.3344380000     0.9206580000
Al     -0.1462990000    -4.0112070000     1.7858950000
Al      1.4743540000     3.3983430000     1.1450800000
Al      4.4251110000     3.3504840000    -0.0954340000
Al      2.5097090000    -4.4518800000     0.1247820000
Al      5.5792860000     0.4628850000     0.4650580000
Al      6.7647940000    -0.3656080000    -1.7976860000
O      -5.1054470000    -0.8350080000    -0.7058200000
O      -1.3686820000    -3.3000790000     0.5729430000
O      -1.4620390000     1.4148590000     0.9218510000
O       5.4331400000    -0.9247280000    -0.6819960000
O       3.9179390000    -3.3531060000    -0.1724950000
O      -2.4039200000    -0.8686730000    -0.3327190000
O       0.1654840000    -0.8917610000     1.0276320000
O      -4.1171000000     1.5372390000     0.2945030000
O       1.4059600000    -3.3464100000     1.0270810000
O      -0.1284520000     3.8297400000     0.4808920000
O       2.7430030000    -0.8639420000    -0.0133670000
O      -4.1008050000    -3.1739590000    -0.7649590000
O       1.4164570000     1.5881560000     0.9035780000
O       4.2042700000     1.5599320000     0.0134040000
O      -2.6532690000     4.0325500000     0.2375650000
O       2.7042480000     3.9082210000    -0.0295830000
C      -0.0182250000     1.0072360000     3.6650540000
H      -0.6918370000     1.8275290000     3.9327000000
H       0.9700810000     1.2475850000     4.0624170000
H      -0.3723140000     0.1139680000     4.1853740000
C       1.9903100000     1.3168430000    -2.1790130000
H       2.8499750000     1.5471700000    -2.8169910000
H       1.3301710000     2.1870250000    -2.2076230000
H       1.4573920000     0.4863150000    -2.6486410000
C      -1.4890170000     2.1077150000    -2.0979350000
H      -0.8994850000     1.1952190000    -2.2224650000
H      -1.1979700000     2.8115480000    -2.8781200000
H      -2.5386640000     1.8400880000    -2.2629320000
C       4.7995430000     3.9629320000    -2.0176150000
H       5.2878080000     3.0094230000    -2.2699990000
H       5.5769040000     4.7287550000    -2.0233360000
H       4.2030800000     4.1137610000    -2.9310350000
C       5.6664870000     4.0582860000     1.2395450000
H       5.9728390000     3.3226830000     1.9884070000
H       5.1772720000     4.8753180000     1.7782990000
H       6.5731340000     4.4716090000     0.7900200000
C      -3.2916050000    -0.4980280000     2.6450990000
H      -3.0636950000    -1.5690950000     2.6423590000
H      -4.3431050000    -0.3816130000     2.9209560000
H      -2.7006390000    -0.0471580000     3.4472630000
C       6.1509490000    -5.4695870000    -0.6248080000
H       6.7543280000    -6.2435020000    -0.1441450000
H       6.8331870000    -4.8448660000    -1.2089860000
H       5.4788980000    -5.9621470000    -1.3335690000
C      -0.0532210000    -2.0399400000    -1.9669990000
H      -0.5082220000    -2.9047560000    -2.4627700000
H       1.0191760000    -2.2432540000    -1.9126890000
H      -0.1877990000    -1.1830460000    -2.6323270000
C       1.6793120000    -5.2873330000    -1.4328830000
H       1.7064970000    -6.3787600000    -1.3851800000
H       2.1755440000    -4.9852850000    -2.3588660000
H       0.6315180000    -4.9853380000    -1.5108270000
C      -5.8008340000     1.6664380000    -2.3562130000
H      -6.0346590000     2.7337250000    -2.3758200000
H      -6.6010520000     1.1545330000    -2.9009830000
H      -4.8855510000     1.5244800000    -2.9408490000
C      -3.2935170000    -1.2926610000    -3.3720850000
H      -4.2017690000    -1.4558730000    -3.9561720000
H      -2.5256950000    -1.9721940000    -3.7430000000
H      -2.9488310000    -0.2734790000    -3.5704660000
C      -0.4858020000    -3.1798950000     3.5330600000
H      -0.5961370000    -2.0943930000     3.4536860000
H       0.3057480000    -3.3810270000     4.2601730000
H      -1.4204550000    -3.5636480000     3.9552540000
C       7.3244500000     1.2548390000    -0.3585560000
H       7.7042520000     1.6041290000    -1.3289240000
H       8.1815080000     0.8474440000     0.1833100000
H       7.1067670000     2.2139550000     0.1304350000
C       2.5230910000    -1.1836480000     3.1043630000
H       2.9094280000    -0.1614870000     3.1525220000
H       3.3469770000    -1.8516270000     3.3697160000
H       1.7574930000    -1.2898040000     3.8760200000
C      -3.7217930000    -4.7300330000     2.0613120000
H      -3.0260330000    -5.4012090000     2.5729980000
H      -4.6472330000    -5.2862000000     1.8963090000
H      -3.9446620000    -3.9120020000     2.7487810000
C       3.4645570000    -5.6847650000     1.4814800000
H       4.4283650000    -6.2004150000     1.6049560000
H       2.8193320000    -6.5378960000     1.2380440000
H       3.1848290000    -5.3442640000     2.4822870000
C       3.5997460000    -1.9512790000    -2.9598970000
H       3.3113950000    -0.9991220000    -3.4118060000
H       2.8239800000    -2.6805080000    -3.2028980000
H       4.5156510000    -2.2808850000    -3.4623320000
C      -4.1515840000     3.1293510000     2.9950480000
H      -4.1552300000     4.1244710000     3.4427770000
H      -3.2854930000     2.5907350000     3.3914190000
H      -5.0455240000     2.6004840000     3.3380730000
C       5.8059760000     0.1503210000     2.3714610000
H       6.8595070000     0.0093680000     2.6261260000
H       5.2725660000    -0.7471480000     2.6896680000
H       5.4266670000     0.9842270000     2.9675400000
C       5.9372170000    -3.6062980000     2.2754960000
H       5.1856350000    -3.2463270000     2.9820740000
H       6.5751740000    -2.7556960000     2.0178970000
H       6.5622920000    -4.3337360000     2.8002080000
C       6.0482730000     0.4847390000    -3.4150820000
H       5.9522390000    -0.2334560000    -4.2335210000
H       6.6822760000     1.3006820000    -3.7738840000
H       5.0486610000     0.8926440000    -3.2361220000
C       8.3433030000    -1.5175410000    -1.7650320000
H       8.5450600000    -1.8867000000    -0.7558180000
H       9.2363940000    -0.9906310000    -2.1109700000
H       8.2125270000    -2.3884680000    -2.4131620000
C       1.8210530000     4.0143410000     2.9587350000
H       1.9882610000     5.0953160000     2.9810540000
H       2.7255390000     3.5412530000     3.3543190000
H       1.0063660000     3.7908020000     3.6503270000
C      -5.6235360000     4.2576030000     0.1934040000
H      -6.2937870000     3.3993340000     0.3352370000
H      -5.9433960000     5.0119870000     0.9145730000
H      -5.9648220000     4.6017600000    -0.7936160000
C      -7.1586720000     0.8721330000     0.7194930000
H      -6.8168070000     0.6097120000     1.7267760000
H      -7.7289000000     1.8009050000     0.7989460000
H      -7.8806700000     0.1010140000     0.4250450000
C      -2.4855270000    -5.6067750000    -0.9901820000
H      -1.6387930000    -5.2510220000    -1.5818070000
H      -2.0616000000    -6.1397450000    -0.1282330000
H      -2.9160460000    -6.4512750000    -1.5449360000
C      -0.0673050000    -5.9824080000     1.6540980000
H      -1.0154000000    -6.4497820000     1.9372020000
H       0.2017350000    -6.3748650000     0.6687010000
H       0.6697830000    -6.3599960000     2.3704790000
C      -5.7857330000    -5.8138840000    -0.9654550000
H      -6.6310690000    -5.9128270000    -1.6499220000
H      -5.4477990000    -6.8225790000    -0.7110850000
H      -6.1720750000    -5.3685020000    -0.0437410000
C      -3.9769480000    -4.5979730000    -3.6932510000
H      -4.1198740000    -5.5709970000    -4.1725060000
H      -4.6525780000    -3.8950590000    -4.1843830000
H      -2.9546070000    -4.2780290000    -3.9056110000
C      -7.1141970000    -2.8998720000    -1.7072250000
H      -6.6032630000    -3.1046270000    -2.6552270000
H      -7.7497330000    -3.7576620000    -1.4830890000
H      -7.7718110000    -2.0449230000    -1.8998950000
C      -6.3139480000    -2.6271430000     1.6486760000
H      -7.2200650000    -2.0548820000     1.8703750000
H      -6.5108040000    -3.6662660000     1.9206730000
H      -5.5244630000    -2.2533910000     2.3025120000
Al      2.8122510000     5.0148330000    -1.4722540000
Al     -3.8401780000     5.1204840000    -0.7973330000
C       3.5428920000     6.7663970000    -0.9896480000
H       4.3249600000     6.6839480000    -0.2295560000
H       3.9801250000     7.2621240000    -1.8607160000
H       2.7716070000     7.4337370000    -0.5949300000
C       1.4010340000     4.7994400000    -2.8116500000
H       1.6138880000     4.0480220000    -3.5744230000
H       0.4696860000     4.5063610000    -2.3161360000
H       1.2128290000     5.7509080000    -3.3154500000
C      -4.0279270000     6.9026070000    -0.0119260000
H      -5.0794280000     7.2005910000    -0.0599010000
H      -3.7375440000     6.9434520000     1.0431940000
H      -3.4474540000     7.6573530000    -0.5429930000
C      -3.6921760000     4.7141200000    -2.6939380000
H      -3.8312090000     3.6576430000    -2.9239520000
H      -4.4369250000     5.2791660000    -3.2610880000
H      -2.7078480000     5.0077010000    -3.0717010000
Al     -1.2262100000     5.2056760000     0.9839660000
C      -1.4858860000     5.3944410000     2.9075410000
H      -2.3933200000     5.9522060000     3.1530410000
H      -1.5513840000     4.4214450000     3.4017740000
H      -0.6445840000     5.9318610000     3.3536580000
C      -0.8303390000     6.6507800000    -0.2824070000
H      -1.1834280000     6.4600500000    -1.3018260000
H      -1.2057350000     7.6281600000     0.0218840000
H       0.2616070000     6.7276350000    -0.3544440000
187
n16m7_α_o4b_phf E(M06-2X) = -8258.939673
Al     -4.3090900000     2.8385740000     1.1143920000
Al     -6.6371880000    -1.9151420000    -0.0338660000
Al     -5.5878460000     0.5047620000    -0.6987950000
Al     -1.5543490000     2.6002700000    -0.2976430000
Al     -3.5321020000    -5.1329930000    -1.9962150000
Al     -0.7740920000    -1.8981970000    -0.1602900000
Al     -2.5625780000    -4.4315610000     0.3894850000
Al      2.3714990000     0.9841240000    -0.4112280000
Al     -0.0695240000     0.7122400000     1.7241050000
Al      3.8574360000    -1.6742550000    -1.0158680000
Al      1.8744410000    -1.5597650000     1.3947290000
Al     -3.5962910000    -1.9065810000    -1.4125940000
Al      5.9816160000    -2.7653080000     0.3038140000
Al     -2.9581790000     0.0683390000     0.9378340000
Al      0.1895390000    -4.0732240000     1.8568630000
Al      1.2346640000     3.4274890000     1.0799880000
Al      4.1736180000     3.4639220000    -0.2560650000
Al      3.0300890000    -4.3906930000     0.4613380000
Al      5.4260110000     0.6677210000     0.5174570000
Al      6.7777140000    -0.1244810000    -1.6705650000
O      -5.0994600000    -1.2293600000    -0.7107860000
O      -1.0733870000    -3.4804020000     0.6417440000
O      -1.5914060000     1.2654150000     0.8988070000
O       5.5179480000    -0.9188070000    -0.4895600000
O       4.2108060000    -3.0514750000     0.0413380000
O      -2.4105840000    -1.1203950000    -0.2874240000
O       0.1803630000    -0.9380240000     1.0507560000
O      -4.2551430000     1.2085570000     0.3321930000
O       1.6867920000    -3.2994340000     1.1135350000
O      -0.3985800000     3.7634180000     0.4282870000
O       2.7193680000    -0.7367650000    -0.0071700000
O      -3.4832970000    -3.6210750000    -0.9499940000
O       1.2667710000     1.6163610000     0.8771780000
O       4.0597490000     1.6552130000    -0.1436000000
O      -2.9417970000     3.7993440000     0.2506250000
O       2.4226470000     3.9173320000    -0.1486030000
C      -0.1782880000     1.0090680000     3.6443890000
H      -0.8124350000     1.8759000000     3.8563250000
H       0.7971040000     1.1925190000     4.0985430000
H      -0.6264530000     0.1512270000     4.1533470000
C       1.7480990000     1.2790610000    -2.2347680000
H       2.5773650000     1.4264780000    -2.9326390000
H       1.1102730000     2.1632180000    -2.3051560000
H       1.1717400000     0.4274930000    -2.6038890000
C      -1.7241760000     1.9782860000    -2.1229820000
H      -1.0865790000     1.1063750000    -2.2870280000
H      -1.5091020000     2.7124000000    -2.9003070000
H      -2.7588310000     1.6440110000    -2.2569380000
C       4.4294310000     4.0372640000    -2.2068410000
H       5.5156900000     3.8729460000    -2.1473360000
H       4.4111870000     5.0187460000    -2.7014960000
H       4.0576850000     3.3040060000    -2.9258210000
C       5.3449920000     4.2771260000     1.0824010000
H       5.6402170000     3.6043910000     1.8922270000
H       4.8067900000     5.1092070000     1.5466100000
H       6.2579110000     4.6932080000     0.6481020000
C      -3.2520750000    -0.7914380000     2.6560260000
H      -2.4192000000    -1.4676730000     2.8818420000
H      -4.1524760000    -1.4119570000     2.6124050000
H      -3.3613710000    -0.1028200000     3.4958640000
C      -0.0149990000    -2.0750210000    -1.9510010000
H      -0.3450970000    -3.0199170000    -2.3957360000
H       1.0765600000    -2.0915530000    -1.9533310000
H      -0.3350260000    -1.2751010000    -2.6237510000
C       2.3918770000    -5.1935820000    -1.2282610000
H       3.1889580000    -5.2279510000    -1.9781960000
H       1.5699670000    -4.6070100000    -1.6547620000
H       2.0252600000    -6.2155270000    -1.0994500000
C      -5.8687220000     1.3612090000    -2.4256240000
H      -4.9893680000     1.3190910000    -3.0725830000
H      -6.1811200000     2.4058620000    -2.3627470000
H      -6.6675100000     0.8183680000    -2.9412950000
C      -3.3799480000    -1.5248050000    -3.3114810000
H      -4.2663970000    -1.8152340000    -3.8830420000
H      -2.5246930000    -2.0558550000    -3.7351880000
H      -3.2173290000    -0.4568710000    -3.4828480000
C      -0.1932470000    -3.2473690000     3.6083230000
H      -0.3017050000    -2.1600850000     3.5595360000
H       0.5889120000    -3.4638900000     4.3423300000
H      -1.1332160000    -3.6431170000     4.0079050000
C       7.1624520000     1.5096370000    -0.2586410000
H       7.5526700000     1.9090290000    -1.2045980000
H       8.0248160000     1.1600290000     0.3144810000
H       6.8473480000     2.4353680000     0.2405440000
C       2.5680840000    -0.9821430000     3.1212270000
H       2.8551520000     0.0715350000     3.1566890000
H       3.4544800000    -1.5723890000     3.3731920000
H       1.8333100000    -1.1567970000     3.9102990000
C      -3.4393500000    -4.8809770000     2.0730890000
H      -2.7973180000    -5.5424080000     2.6632940000
H      -4.3918020000    -5.3970110000     1.9293290000
H      -3.6231110000    -3.9918810000     2.6822310000
C       3.9051060000    -5.4400460000     1.8841770000
H       4.9781420000    -5.5533130000     1.6890890000
H       3.4936930000    -6.4467440000     1.9874360000
H       3.8093360000    -4.9441000000     2.8559100000
C       3.6150480000    -1.8969000000    -2.9250700000
H       3.2009590000    -1.0154260000    -3.4180670000
H       2.9412430000    -2.7365150000    -3.1134660000
H       4.5676960000    -2.1342800000    -3.4060750000
C      -4.2634620000     2.7940000000     3.0498530000
H      -4.3843940000     3.7846420000     3.4921250000
H      -3.3141490000     2.3859790000     3.4078810000
H      -5.0591660000     2.1519070000     3.4377240000
C       5.5719900000     0.6304010000     2.4525450000
H       6.6093990000     0.8041220000     2.7514040000
H       5.2535870000    -0.3063890000     2.9039580000
H       4.9642060000     1.4280540000     2.8883940000
C       5.8182850000     0.6393020000    -3.1938180000
H       5.6967940000    -0.0606020000    -4.0223610000
H       6.3496690000     1.5141190000    -3.5802220000
H       4.8180390000     0.9718640000    -2.8995160000
C       8.5356700000    -0.9662290000    -1.6741210000
H       8.8121750000    -1.3606050000    -0.6923960000
H       9.2824110000    -0.2131000000    -1.9437620000
H       8.6150470000    -1.7829100000    -2.3926690000
C       1.5940020000     4.1214310000     2.8608680000
H       1.6640970000     5.2132780000     2.8562560000
H       2.5536800000     3.7418010000     3.2258000000
H       0.8323930000     3.8411030000     3.5911800000
C      -5.9253410000     3.8036060000     0.3037950000
H      -6.5433480000     2.9082120000     0.4566010000
H      -6.2794640000     4.5305210000     1.0371320000
H      -6.3032540000     4.1379910000    -0.6731490000
C      -7.2830010000     0.3070970000     0.4448990000
H      -7.0327290000     0.6400770000     1.4575040000
H      -7.8748470000     1.0970530000    -0.0330210000
H      -8.0642860000    -0.4514030000     0.6041090000
C      -2.0176740000    -6.1107490000    -0.7371330000
H      -1.0123590000    -5.8933890000    -1.1100500000
H      -1.8970190000    -6.6671300000     0.2001870000
H      -2.4132020000    -6.9040890000    -1.3867790000
C       0.3535310000    -6.0395230000     1.8070400000
H      -0.5680140000    -6.5307250000     2.1355960000
H       0.6168960000    -6.4541330000     0.8307040000
H       1.1311490000    -6.3460670000     2.5134970000
C      -6.5246490000    -2.6979000000     1.7477010000
H      -5.6639980000    -3.3662620000     1.8252680000
H      -6.4245490000    -1.9430660000     2.5313460000
H      -7.4170970000    -3.2885730000     1.9684690000
C      -7.8340120000    -2.4974480000    -1.4636520000
H      -7.4712180000    -3.4233000000    -1.9190300000
H      -8.8464180000    -2.6918060000    -1.1017150000
H      -7.9005050000    -1.7510420000    -2.2601190000
C      -5.2440010000    -6.0613330000    -1.7562280000
H      -6.0312520000    -5.6095400000    -2.3663270000
H      -5.1823430000    -7.1140600000    -2.0451260000
H      -5.5793470000    -6.0253660000    -0.7152170000
C      -2.6505800000    -4.9671640000    -3.7365100000
H      -2.4898680000    -5.9575130000    -4.1725720000
H      -3.2571390000    -4.3957720000    -4.4438680000
H      -1.6762670000    -4.4765930000    -3.6706770000
C       6.9306460000    -3.7592770000    -1.0935950000
H       8.0178350000    -3.7319830000    -1.0137440000
H       6.6183620000    -4.8065770000    -1.0115770000
H       6.6612210000    -3.4366160000    -2.1047610000
C       6.6440750000    -2.5788790000     2.1307360000
H       5.8379430000    -2.5095620000     2.8642040000
H       7.2369730000    -3.4638730000     2.3783160000
H       7.2917910000    -1.7082790000     2.2648920000
Al     -4.2170070000     4.8292200000    -0.7302610000
Al      2.4630210000     5.0808700000    -1.5516920000
C       3.0125140000     6.8567320000    -0.9371890000
H       3.1711510000     7.5442120000    -1.7718950000
H       2.2575410000     7.3081470000    -0.2867580000
H       3.9426840000     6.8126300000    -0.3631290000
C       1.1645590000     4.7667610000    -2.9750220000
H       1.4787660000     4.0124400000    -3.6988580000
H       0.2194860000     4.4272700000    -2.5378060000
H       0.9576680000     5.6930680000    -3.5159510000
C      -4.5257880000     6.5623050000     0.1197940000
H      -5.5972840000     6.7815350000     0.1064210000
H      -4.2106720000     6.5953790000     1.1679100000
H      -4.0184420000     7.3739240000    -0.4024540000
C      -4.1080530000     4.4931010000    -2.6416310000
H      -4.9802210000     4.9098300000    -3.1529060000
H      -3.2257220000     4.9908100000    -3.0555970000
H      -4.0419000000     3.4382110000    -2.9039200000
Al     -1.5692340000     5.0661120000     0.9605140000
C      -1.7829140000     5.2493950000     2.8896920000
H      -0.9756970000     5.8604350000     3.3028430000
H      -2.7248250000     5.7324560000     3.1617820000
H      -1.7496100000     4.2811520000     3.3959050000
C      -1.3259660000     6.5223950000    -0.3310810000
H      -1.7117430000     6.3057480000    -1.3333210000
H      -1.7464490000     7.4770360000    -0.0139140000
H      -0.2457120000     6.6670180000    -0.4547530000
187
n16m7_α_2o4_phf E(M06-2X) = -8258.951163
Al     -4.1217990000     3.1584960000     1.0871310000
Al     -5.9256560000    -2.4403110000    -0.2161640000
Al     -5.6937290000     0.8650080000    -0.4903220000
Al     -1.3716480000     2.7242090000    -0.2868990000
Al     -4.3319260000    -4.7882390000    -1.8145330000
Al     -0.8741480000    -1.7734100000    -0.1982320000
Al     -2.9560140000    -4.1400240000     0.3799360000
Al      2.4438830000     0.8621980000    -0.4098010000
Al      0.0013410000     0.7439170000     1.7317270000
Al      3.7465210000    -1.8849180000    -1.0279270000
Al      1.7638310000    -1.6818760000     1.3603120000
Al     -3.6761270000    -1.4723300000    -1.4505200000
Al      5.7615770000    -3.1387450000     0.3117790000
Al     -2.9424950000     0.3226070000     0.9481930000
Al     -0.1427600000    -4.0733520000     1.7362590000
Al      1.4681230000     3.3724910000     1.0845670000
Al      4.4131540000     3.2070430000    -0.2440950000
Al      2.6955410000    -4.5568800000     0.3806290000
Al      5.4554300000     0.3246170000     0.5418120000
Al      6.7856810000    -0.5555920000    -1.6263720000
O      -5.1431970000    -0.8515740000    -0.6537870000
O      -1.3925720000    -3.3229890000     0.5633160000
O      -1.4817150000     1.4060880000     0.9273750000
O       5.4481850000    -1.2625270000    -0.4726760000
O       3.9736650000    -3.2897030000     0.0312990000
O      -2.4408980000    -0.8779070000    -0.3094120000
O       0.1291710000    -0.9132910000     1.0306270000
O      -4.1435170000     1.5261660000     0.3331690000
O       1.3969690000    -3.3832030000     1.0006400000
O      -0.1344300000     3.8114820000     0.4239490000
O       2.6667590000    -0.8828620000    -0.0173520000
O      -4.1250240000    -3.1864520000    -0.7635420000
O       1.3895320000     1.5612110000     0.8826080000
O       4.1737010000     1.4083910000    -0.1358060000
O      -2.6690180000     4.0180730000     0.2355650000
O       2.6968300000     3.7829770000    -0.1340480000
C      -0.0158280000     0.9984330000     3.6622150000
H      -0.6840730000     1.8215410000     3.9343560000
H       0.9768330000     1.2354410000     4.0504710000
H      -0.3683360000     0.1067140000     4.1865650000
C       1.8460020000     1.1994660000    -2.2346460000
H       2.6860650000     1.2967800000    -2.9286570000
H       1.2628560000     2.1203510000    -2.3060090000
H       1.2204290000     0.3855840000    -2.6085060000
C      -1.5658710000     2.0836260000    -2.1046800000
H      -1.0116390000     1.1511680000    -2.2378130000
H      -1.2635370000     2.7759740000    -2.8911170000
H      -2.6268090000     1.8538070000    -2.2526420000
C       4.7111350000     3.7654830000    -2.1892290000
H       5.7788750000     3.5043530000    -2.1480320000
H       4.7717980000     4.7561260000    -2.6614480000
H       4.2693240000     3.0819660000    -2.9175630000
C       5.6276550000     3.9263780000     1.1101230000
H       5.8539420000     3.2338380000     1.9256810000
H       5.1503520000     4.7997720000     1.5649060000
H       6.5782220000     4.2668700000     0.6910540000
C      -3.2964310000    -0.5046520000     2.6779460000
H      -3.0363190000    -1.5684670000     2.6832800000
H      -4.3539280000    -0.4193700000     2.9425780000
H      -2.7281270000    -0.0304270000     3.4828350000
C      -0.1509490000    -2.0292150000    -1.9955030000
H      -0.5645690000    -2.9381480000    -2.4470940000
H       0.9339900000    -2.1513030000    -1.9954720000
H      -0.3890430000    -1.2024940000    -2.6695780000
C       2.0839690000    -5.2978650000    -1.3463600000
H       2.9032700000    -5.3302650000    -2.0720700000
H       1.2881310000    -4.6838000000    -1.7829610000
H       1.6939510000    -6.3148560000    -1.2545140000
C      -5.8796500000     1.6445640000    -2.2866440000
H      -6.1239750000     2.7093840000    -2.3065040000
H      -6.6848540000     1.1226640000    -2.8144360000
H      -4.9740460000     1.5071010000    -2.8872420000
C      -3.3746490000    -1.2567680000    -3.3496470000
H      -4.3053090000    -1.3750220000    -3.9093780000
H      -2.6437170000    -1.9554700000    -3.7571170000
H      -3.0005800000    -0.2458730000    -3.5360800000
C      -0.4904610000    -3.2702520000     3.5015810000
H      -0.5956620000    -2.1819730000     3.4468840000
H       0.2957440000    -3.4914050000     4.2290110000
H      -1.4297610000    -3.6577470000     3.9101910000
C       7.2623140000     1.0376300000    -0.1988340000
H       7.6944460000     1.4184870000    -1.1343080000
H       8.0882580000     0.6207010000     0.3827600000
H       7.0080860000     1.9787930000     0.3062170000
C       2.4844380000    -1.2428890000     3.1133430000
H       2.8406030000    -0.2136390000     3.1965840000
H       3.3256470000    -1.9018310000     3.3482160000
H       1.7277760000    -1.3983900000     3.8856790000
C      -3.7398120000    -4.7817920000     2.0382240000
H      -3.0423060000    -5.4612120000     2.5361280000
H      -4.6672970000    -5.3329070000     1.8684630000
H      -3.9566950000    -3.9727150000     2.7380410000
C       3.4290190000    -5.6765660000     1.8298190000
H       4.5158580000    -5.7847190000     1.7342900000
H       3.0096990000    -6.6851350000     1.8441810000
H       3.2411820000    -5.2283620000     2.8113550000
C       3.5044150000    -2.0750580000    -2.9404030000
H       3.1720500000    -1.1576890000    -3.4296440000
H       2.7655900000    -2.8536860000    -3.1451490000
H       4.4392910000    -2.3872640000    -3.4132770000
C      -4.1158100000     3.1439550000     3.0249720000
H      -4.1033400000     4.1455130000     3.4581750000
H      -3.2450560000     2.6051570000     3.4102190000
H      -5.0058270000     2.6267440000     3.3945780000
C       5.5562630000     0.2589630000     2.4786570000
H       6.5943530000     0.3760340000     2.8019300000
H       5.1811480000    -0.6655820000     2.9118170000
H       4.9811010000     1.0825500000     2.9107060000
C       5.9113980000     0.2786250000    -3.1641810000
H       5.7436650000    -0.4126140000    -3.9919680000
H       6.5195800000     1.1038110000    -3.5466420000
H       4.9383090000     0.6957870000    -2.8863290000
C       8.4720340000    -1.5318850000    -1.5978080000
H       8.6910330000    -1.9566730000    -0.6142280000
H       9.2830090000    -0.8379150000    -1.8390990000
H       8.5049080000    -2.3451940000    -2.3237170000
C       1.8524900000     4.0408690000     2.8701420000
H       1.9972350000     5.1253950000     2.8631920000
H       2.7770920000     3.5971220000     3.2523430000
H       1.0604520000     3.8175830000     3.5878010000
C      -5.6411930000     4.2495410000     0.2446470000
H      -6.3085420000     3.3921970000     0.4056590000
H      -5.9466470000     5.0089740000     0.9667350000
H      -6.0021790000     4.5864790000    -0.7377490000
C      -7.1727300000     0.8535940000     0.8173580000
H      -6.8121320000     0.5777290000     1.8144050000
H      -7.7318390000     1.7870930000     0.9180470000
H      -7.9075970000     0.0922630000     0.5299700000
C      -2.4992070000    -5.6182590000    -1.0230480000
H      -1.6107370000    -5.2569070000    -1.5475780000
H      -2.1412790000    -6.2011200000    -0.1639750000
H      -2.9106170000    -6.4254570000    -1.6442340000
C      -0.1076160000    -6.0385900000     1.5643790000
H      -1.0543510000    -6.5075400000     1.8482350000
H       0.1508680000    -6.3940980000     0.5630880000
H       0.6449330000    -6.4358350000     2.2524220000
C      -5.7914210000    -5.8312310000    -1.0188790000
H      -6.6384150000    -5.9112890000    -1.7037120000
H      -5.4524420000    -6.8466010000    -0.7936930000
H      -6.1750700000    -5.4116480000    -0.0839340000
C      -3.9873490000    -4.5574480000    -3.7195570000
H      -4.1668450000    -5.5137930000    -4.2198110000
H      -4.6380930000    -3.8191860000    -4.1917290000
H      -2.9541290000    -4.2711630000    -3.9282370000
C       6.6388590000    -4.1942000000    -1.0874700000
H       7.7235380000    -4.2578290000    -0.9941370000
H       6.2403930000    -5.2130360000    -1.0229110000
H       6.4112450000    -3.8386590000    -2.0979830000
C       6.4247030000    -3.0177140000     2.1437960000
H       5.6220020000    -2.9106990000     2.8764440000
H       6.9644480000    -3.9388180000     2.3807580000
H       7.1218170000    -2.1884010000     2.2917360000
C      -7.1453390000    -2.9099980000    -1.6806070000
H      -6.6371370000    -3.0951770000    -2.6341690000
H      -7.7750250000    -3.7753350000    -1.4693450000
H      -7.8081400000    -2.0550160000    -1.8543550000
C      -6.3254830000    -2.6788590000     1.6763030000
H      -7.2283110000    -2.1056260000     1.9091020000
H      -6.5224070000    -3.7195940000     1.9414500000
H      -5.5298340000    -2.3116470000     2.3266410000
Al      2.8081510000     4.9470620000    -1.5312200000
Al     -3.8771880000     5.1024310000    -0.7823030000
C       3.4872480000     6.6777240000    -0.9189270000
H       3.7201490000     7.3412620000    -1.7556040000
H       2.7581890000     7.1967720000    -0.2900650000
H       4.3979370000     6.5624540000    -0.3239510000
C       1.4985720000     4.7168620000    -2.9597630000
H       1.7705290000     3.9482630000    -3.6856230000
H       0.5336900000     4.4329740000    -2.5264470000
H       1.3495800000     5.6561300000    -3.4973290000
C      -4.0384980000     6.8893970000    -0.0015280000
H      -5.0901690000     7.1900530000    -0.0244790000
H      -3.7215530000     6.9368040000     1.0455890000
H      -3.4706100000     7.6394760000    -0.5524760000
C      -3.7729890000     4.6913620000    -2.6810070000
H      -3.9430710000     3.6390690000    -2.9087750000
H      -4.5158170000     5.2747910000    -3.2320100000
H      -2.7907240000     4.9617040000    -3.0801200000
Al     -1.2240340000     5.1960150000     0.9335680000
C      -1.4398460000     5.4083320000     2.8599310000
H      -0.5892260000     5.9486020000     3.2839230000
H      -2.3409360000     5.9711820000     3.1168350000
H      -1.4988050000     4.4412310000     3.3665960000
C      -0.8518580000     6.6181130000    -0.3658950000
H      -1.2325660000     6.4099700000    -1.3719900000
H      -1.2161310000     7.6025280000    -0.0712390000
H       0.2378020000     6.6909730000    -0.4680070000
187
n16m7_β_o3_phf E(M06-2X) = -8258.931459
O       4.0185130000    -3.5465860000     0.0077730000
O       1.2298410000    -3.5207860000     0.0134400000
Al      2.6043950000    -4.3040830000    -0.8527410000
Al      0.2182650000    -4.0721840000     1.4550880000
O      -1.4135230000    -3.4116760000     0.8507790000
Al     -2.4063290000    -4.4644810000    -0.2196990000
O      -3.8771670000    -3.4480320000    -0.4669400000
Al      3.9968030000    -1.8586220000     0.5618220000
Al      3.8250230000     3.0132200000     0.9859740000
Al      0.9304820000    -1.8285370000    -0.5177420000
Al      1.0425290000     3.1219820000    -0.7139880000
O       5.2798130000    -0.9797340000    -0.3360500000
O       2.5494990000    -1.0602450000    -0.2102140000
O       2.5063010000     4.0480660000     0.1123230000
O      -0.1058020000    -0.9793410000     0.6817770000
O       0.0043090000     3.8622600000     0.5482220000
O       4.0781740000     1.5234280000    -0.0074780000
O       1.3071890000     1.4253140000    -0.2163220000
Al      5.7333670000     0.7365270000    -0.0044660000
Al      2.7785690000     0.5889360000    -0.8934150000
Al      0.2256510000     0.7229700000     1.0948090000
Al     -1.7205670000    -1.6667080000     1.1654160000
Al     -1.4950500000     3.2402270000     1.3199980000
O      -2.7548490000    -0.9150050000    -0.1324870000
O      -2.8977210000     3.8605400000     0.4137830000
O      -1.3821570000     1.5046420000     0.7639440000
Al     -2.6526870000     0.8772870000    -0.3677810000
Al     -3.9521460000    -1.8205520000    -1.1674950000
Al     -4.5801300000     3.1931450000     0.4397830000
O      -5.4619720000    -1.0255870000    -0.6422410000
O      -4.2697000000     1.4268350000     0.2657150000
Al     -5.5718550000     0.2260350000     0.6584430000
Al      3.8765150000     5.0605780000    -0.7696050000
Al      1.1446040000     5.2127970000     1.0443270000
Al     -3.2836750000     5.1821690000    -0.7860970000
Al     -6.9576780000    -0.5080430000    -1.5369580000
Al     -5.0410300000    -4.5960820000     0.3301750000
Al      4.5918410000    -5.1067270000     0.7548670000
Al      6.4728080000    -1.2749960000    -1.6650550000
C       0.9296300000     3.4717940000    -2.6150900000
H       0.9713060000     4.5393860000    -2.8419540000
H       1.7580310000     2.9903630000    -3.1381110000
H       0.0004620000     3.0824260000    -3.0363040000
C      -1.6715040000     3.5580440000     3.2324070000
H      -0.9127790000     3.0555790000     3.8341440000
H      -1.6232020000     4.6270390000     3.4609590000
H      -2.6488460000     3.2044610000     3.5767730000
C      -2.3858700000     1.5296760000    -2.1878860000
H      -2.0823770000     2.5808820000    -2.1521700000
H      -1.6204090000     0.9834380000    -2.7435810000
H      -3.3063200000     1.4868330000    -2.7770930000
C       2.9858420000     0.5437470000    -2.8323270000
H       2.0248960000     0.6510200000    -3.3402130000
H       3.6618850000     1.2892180000    -3.2540650000
H       3.3770110000    -0.4413320000    -3.1046550000
C       0.9184800000     1.0554470000     2.8787770000
H       1.1525700000     2.1077000000     3.0552580000
H       0.1905200000     0.7505970000     3.6350060000
H       1.8329030000     0.4806130000     3.0537460000
C       0.1481190000    -1.4868320000    -2.2727370000
H       0.6186760000    -1.9820120000    -3.1221300000
H      -0.9083220000    -1.7770790000    -2.2581040000
H       0.1582070000    -0.4096420000    -2.4687770000
C      -2.2502980000    -1.1250260000     2.9630020000
H      -2.9463410000    -1.8302970000     3.4235580000
H      -1.3743060000    -1.0703520000     3.6136010000
H      -2.7313830000    -0.1421380000     2.9662400000
C      -3.6854720000    -1.7987400000    -3.1005590000
H      -2.9271610000    -2.5263870000    -3.4034880000
H      -4.6127360000    -2.0741230000    -3.6138100000
H      -3.3787240000    -0.8234860000    -3.4841300000
C       4.1614320000    -1.5418420000     2.4782530000
H       4.1529890000    -0.4670810000     2.6910280000
H       3.3481550000    -1.9951350000     3.0495470000
H       5.1034970000    -1.9348840000     2.8708740000
C      -5.1812500000     4.0486380000    -1.3433240000
H      -6.1380390000     4.5199970000    -1.1061740000
H      -4.7956200000     4.6253660000    -2.1979870000
H      -5.3899570000     3.0885490000    -1.8347590000
C      -5.7745680000     3.5944950000     1.9328440000
H      -5.3732480000     4.4306910000     2.5124090000
H      -6.7688420000     3.8895420000     1.5877890000
H      -5.8991990000     2.7572510000     2.6244850000
C      -7.3220350000     1.1368450000    -0.0251900000
H      -7.5520960000     1.4321950000     1.0073860000
H      -7.1453000000     2.0626920000    -0.5781990000
H      -8.3130750000     0.7828510000    -0.3443140000
C      -5.6664690000    -0.3454740000     2.5156520000
H      -6.6870500000    -0.6353150000     2.7810820000
H      -5.0263580000    -1.2084130000     2.7013490000
H      -5.3544920000     0.4450840000     3.2027640000
C      -6.5653340000     0.5441330000    -3.1417700000
H      -6.5568310000    -0.0737400000    -4.0432040000
H      -7.2981060000     1.3406100000    -3.2984910000
H      -5.5785310000     1.0110090000    -3.0643900000
C      -8.3957930000    -1.8253450000    -1.3870430000
H      -8.4739090000    -2.2173010000    -0.3688520000
H      -9.3690480000    -1.4089570000    -1.6593540000
H      -8.2161440000    -2.6766840000    -2.0496970000
C      -6.1064050000    -5.6130480000    -0.9579460000
H      -6.5457250000    -6.5053480000    -0.5043090000
H      -6.9317420000    -5.0131270000    -1.3513430000
H      -5.5011880000    -5.9358510000    -1.8094300000
C      -5.7259070000    -3.9454800000     2.0433180000
H      -6.2773060000    -4.7270470000     2.5734450000
H      -4.9209080000    -3.6056950000     2.7016000000
H      -6.4084840000    -3.1026260000     1.9056630000
C      -3.3398400000    -6.0126900000     0.7773210000
H      -4.1703070000    -6.2159690000     1.4683800000
H      -3.3145670000    -6.8603670000     0.0886340000
H      -2.4890110000    -6.1285300000     1.4601610000
C      -1.3961560000    -5.0704950000    -1.7774580000
H      -0.6272840000    -5.7997960000    -1.5049280000
H      -2.0411610000    -5.5379710000    -2.5256660000
H      -0.8838610000    -4.2301270000    -2.2563620000
C       0.1690240000    -6.0386730000     1.6140110000
H      -0.4679120000    -6.3118390000     2.4617700000
H      -0.1769730000    -6.6082550000     0.7470960000
H       1.1693740000    -6.4068200000     1.8631940000
C       0.6884890000    -3.0925350000     3.1020900000
H      -0.1377760000    -3.1583520000     3.8178160000
H       1.5615660000    -3.5293120000     3.5942760000
H       0.8994500000    -2.0301030000     2.9488720000
C       2.9670210000    -6.2568980000    -0.3557630000
H       3.1866610000    -6.8460660000     0.5438590000
H       1.8991780000    -6.4850300000    -0.4880480000
H       3.4859480000    -6.7324670000    -1.1907460000
C       2.5475430000    -4.0609640000    -2.7866770000
H       3.3556660000    -4.6218340000    -3.2643440000
H       1.6022360000    -4.4018910000    -3.2167000000
H       2.6707670000    -3.0112190000    -3.0670560000
C       4.1602350000    -5.2161330000     2.6587910000
H       4.2811530000    -6.2313420000     3.0462610000
H       4.7915870000    -4.5576430000     3.2610180000
H       3.1236390000    -4.9162360000     2.8370800000
C       6.1997750000    -5.8271090000    -0.0904600000
H       7.1081110000    -5.4014690000     0.3438700000
H       6.2633000000    -6.9116860000     0.0301330000
H       6.2138320000    -5.6111740000    -1.1624670000
C       6.7567150000     1.0774440000     1.6272900000
H       7.1691200000     0.1211470000     1.9641710000
H       7.6047000000     1.7480030000     1.4646860000
H       6.1723900000     1.4730270000     2.4612190000
C       6.6553600000     1.1069860000    -1.7844290000
H       7.1321030000     2.0431240000    -1.4628100000
H       7.4983940000     0.6190680000    -2.2943660000
H       5.9340310000     1.3759180000    -2.5600540000
C       5.4309450000     4.2581440000     0.5331760000
H       6.0594590000     3.4158950000     0.8523710000
H       6.0038340000     4.6245650000    -0.3292860000
H       5.5366410000     5.0045430000     1.3238930000
C       3.8154810000     2.8166210000     2.9199510000
H       2.9816760000     3.2994630000     3.4237470000
H       3.8166670000     1.7666590000     3.2170400000
H       4.7337820000     3.2689830000     3.3070970000
C       3.9373230000     6.9246660000    -0.1947900000
H       4.9784000000     7.2585000000    -0.2480330000
H       3.3467310000     7.5856930000    -0.8298130000
H       3.6079030000     7.0738180000     0.8377600000
C       4.2044400000     4.3711030000    -2.5633760000
H       3.4902410000     4.7253470000    -3.3080920000
H       5.2024850000     4.6755220000    -2.8927360000
H       4.1799700000     3.2780340000    -2.5737350000
C       1.4958800000     5.4350710000     2.9497840000
H       2.5502440000     5.6255320000     3.1678270000
H       0.9346070000     6.3052680000     3.3027040000
H       1.1782360000     4.5788360000     3.5486300000
C       0.7190160000     6.7096490000    -0.1500540000
H      -0.3673450000     6.8573950000    -0.1313390000
H       1.1799570000     7.6494640000     0.1566790000
H       0.9844790000     6.5394730000    -1.1989200000
C      -4.0217150000     6.7573370000     0.1144030000
H      -4.5269160000     7.4209600000    -0.5923730000
H      -4.7441020000     6.4873270000     0.8896520000
H      -3.2326720000     7.3425850000     0.5962780000
C      -2.0738250000     5.3297540000    -2.3138450000
H      -2.1244950000     6.3374890000    -2.7349910000
H      -1.0436170000     5.1733820000    -1.9860590000
H      -2.2712020000     4.6195350000    -3.1195860000
C       5.7772010000    -1.7588030000    -3.4211880000
H       6.5327600000    -2.3085540000    -3.9874880000
H       4.9013510000    -2.4069150000    -3.3298820000
H       5.4820740000    -0.8898420000    -4.0129240000
C       8.1948690000    -1.8661810000    -0.9539970000
H       8.9909160000    -1.7923170000    -1.6989200000
H       8.4981830000    -1.2802430000    -0.0819320000
H       8.1439580000    -2.9123840000    -0.6389310000
187
n16m7_β_o4a_phf E(M06-2X) = -8258.944000
O       4.4955830000    -3.0098250000    -0.1930180000
O       1.6443600000    -3.2871210000     0.0290460000
Al      3.0106960000    -3.8989210000    -0.9664630000
Al      0.6377960000    -3.9717810000     1.4392990000
O      -1.0330230000    -3.4463260000     0.8078750000
Al     -1.9634640000    -4.5916020000    -0.2298340000
O      -3.5248680000    -3.7094300000    -0.4282610000
Al      4.0028950000    -1.3660400000     0.6083520000
Al      3.6308810000     3.3040350000     0.8861780000
Al      1.0271820000    -1.6817750000    -0.5387260000
Al      0.7865280000     3.2666380000    -0.7644980000
O       5.2600310000    -0.5667780000    -0.3874750000
O       2.5621020000    -0.7663050000    -0.2718060000
O       2.1994010000     4.2609500000     0.0664620000
O      -0.0203170000    -0.9119640000     0.6912120000
O      -0.2895380000     3.9104710000     0.5187220000
O       3.9283810000     1.8380780000    -0.1032600000
O       1.1575670000     1.5802190000    -0.3025570000
Al      5.6950810000     1.1923690000    -0.2706640000
Al      2.6907510000     0.8800060000    -1.0007810000
Al      0.1784210000     0.8244150000     1.0540240000
Al     -1.5558060000    -1.7536430000     1.1732420000
Al     -1.7362410000     3.1816180000     1.2975890000
O      -2.6577850000    -1.0873670000    -0.1147330000
O      -3.1989930000     3.6684160000     0.4031180000
O      -1.4979210000     1.4530340000     0.7539740000
Al     -2.7171400000     0.7073050000    -0.3584460000
Al     -3.7895980000    -2.0978790000    -1.1255050000
Al     -4.8190990000     2.8575690000     0.4429670000
O      -5.3539810000    -1.4460180000    -0.5644570000
O      -4.3665380000     1.1189230000     0.2919130000
Al     -5.5565320000    -0.1834300000     0.7156640000
Al      3.4833760000     5.3766900000    -0.8332710000
Al      0.7815870000     5.3142710000     1.0346020000
Al     -3.7059180000     4.9463050000    -0.7983250000
Al     -6.9016900000    -1.0679920000    -1.4465090000
Al     -4.5608780000    -4.9525470000     0.4050520000
Al      5.0407170000    -4.6442760000     0.6270950000
Al      6.0452950000    -2.0454460000    -1.0906100000
C       0.5999440000     3.5987860000    -2.6625990000
H       0.5859000000     4.6631890000    -2.9054570000
H       1.4278120000     3.1428340000    -3.2096770000
H      -0.3261830000     3.1624330000    -3.0425010000
C      -1.9166420000     3.5007770000     3.2093600000
H      -1.0821700000     3.1200920000     3.8000010000
H      -2.0125650000     4.5699000000     3.4215610000
H      -2.8277300000     3.0209090000     3.5814280000
C      -2.5340760000     1.3673620000    -2.1863510000
H      -2.3261010000     2.4417490000    -2.1554780000
H      -1.7291310000     0.8928560000    -2.7516430000
H      -3.4537650000     1.2404130000    -2.7643740000
C       2.9267100000     0.8051060000    -2.9324750000
H       2.0055350000     0.5441510000    -3.4580140000
H       3.3161770000     1.7216430000    -3.3774200000
H       3.6565080000     0.0153550000    -3.1431870000
C       0.8602910000     1.2340330000     2.8272500000
H       1.0935930000     2.2918710000     2.9711500000
H       0.1218760000     0.9546130000     3.5838590000
H       1.7704020000     0.6652980000     3.0375040000
C       0.1654120000    -1.4747310000    -2.2730810000
H       0.6386040000    -1.9654900000    -3.1227970000
H      -0.8701740000    -1.8245380000    -2.2154060000
H       0.1058470000    -0.4047690000    -2.4993370000
C      -2.1308550000    -1.2963420000     2.9784180000
H      -2.7329610000    -2.0782330000     3.4474110000
H      -1.2603280000    -1.1342640000     3.6184430000
H      -2.7254310000    -0.3779290000     2.9858960000
C      -3.5774570000    -2.0648370000    -3.0654880000
H      -2.7684080000    -2.7263960000    -3.3879920000
H      -4.4918570000    -2.4231820000    -3.5498370000
H      -3.3688590000    -1.0697700000    -3.4640770000
C       4.1333930000    -1.2081630000     2.5310360000
H       3.9845010000    -0.1597470000     2.8061560000
H       3.4143920000    -1.8063860000     3.0893390000
H       5.1392000000    -1.4835160000     2.8596230000
C      -5.4875810000     3.6285940000    -1.3528730000
H      -6.4793800000     4.0315930000    -1.1353970000
H      -5.1342340000     4.2103990000    -2.2184030000
H      -5.6186810000     2.6445460000    -1.8236070000
C      -6.0391370000     3.1736460000     1.9362320000
H      -5.6902940000     4.0254740000     2.5268070000
H      -7.0478420000     3.4128950000     1.5897190000
H      -6.1169220000     2.3233210000     2.6187620000
C      -7.3821620000     0.5679010000     0.0319910000
H      -7.6269690000     0.8586200000     1.0624010000
H      -7.2798610000     1.4968390000    -0.5345560000
H      -8.3460170000     0.1366000000    -0.2751770000
C      -5.5957960000    -0.7343710000     2.5811170000
H      -6.5882980000    -1.1062800000     2.8511600000
H      -4.8846010000    -1.5370230000     2.7781810000
H      -5.3537960000     0.0895290000     3.2572330000
C      -6.6078270000    -0.0203710000    -3.0750340000
H      -6.5518630000    -0.6521820000    -3.9649530000
H      -7.4035170000     0.7108550000    -3.2422530000
H      -5.6618400000     0.5265230000    -3.0111620000
C      -8.2201760000    -2.4997190000    -1.2531410000
H      -8.2497920000    -2.8789040000    -0.2275720000
H      -9.2292520000    -2.1723700000    -1.5164480000
H      -7.9781920000    -3.3440450000    -1.9048190000
C      -5.5639950000    -6.0730100000    -0.8452660000
H      -5.8716200000    -7.0151160000    -0.3838740000
H      -6.4729170000    -5.5715660000    -1.1886380000
H      -4.9683690000    -6.3146380000    -1.7297570000
C      -5.2467810000    -4.3410050000     2.1307540000
H      -5.7060100000    -5.1578250000     2.6940830000
H      -4.4578190000    -3.9115110000     2.7552250000
H      -6.0094120000    -3.5688900000     1.9972920000
C      -2.7234540000    -6.2122130000     0.7950020000
H      -3.5024870000    -6.4692480000     1.5271170000
H      -2.6710690000    -7.0585070000     0.1062480000
H      -1.8349600000    -6.2675850000     1.4359460000
C      -0.9254770000    -5.1107180000    -1.8011730000
H      -0.0679300000    -5.7342570000    -1.5292160000
H      -1.5216530000    -5.6759100000    -2.5216000000
H      -0.5325140000    -4.2286710000    -2.3160760000
C       0.7864480000    -5.9332910000     1.5665830000
H       0.1823020000    -6.2741230000     2.4137400000
H       0.4974580000    -6.5301390000     0.6975110000
H       1.8183020000    -6.2006200000     1.8159970000
C       0.9412670000    -2.9862580000     3.1188260000
H       0.0715370000    -3.1327810000     3.7683980000
H       1.8044660000    -3.3640200000     3.6725800000
H       1.0717400000    -1.9072720000     2.9963070000
C       3.4880940000    -5.8128080000    -0.4720600000
H       3.7187260000    -6.4262650000     0.4072900000
H       2.4204930000    -6.0482400000    -0.5997500000
H       4.0075730000    -6.2586480000    -1.3223670000
C       2.8499020000    -3.6444360000    -2.8829820000
H       3.6830130000    -4.1220470000    -3.4038650000
H       1.9210780000    -4.0814150000    -3.2589500000
H       2.8546140000    -2.5876910000    -3.1611610000
C       4.5714370000    -4.6289980000     2.5166480000
H       4.6087310000    -5.6412670000     2.9286590000
H       5.2459400000    -4.0081860000     3.1106230000
H       3.5592160000    -4.2477880000     2.6751650000
C       6.5965150000    -5.4536670000    -0.2283800000
H       7.5233520000    -5.2478830000     0.3078730000
H       6.4604090000    -6.5388790000    -0.2524940000
H       6.7317710000    -5.1239150000    -1.2629430000
C       7.6418290000    -2.3901980000    -0.0025600000
H       8.3014690000    -3.1615010000    -0.4009550000
H       8.2151040000    -1.4569320000     0.0374890000
H       7.4140090000    -2.6499080000     1.0378870000
C       5.9947360000    -2.2693430000    -3.0276560000
H       6.8351230000    -1.7206830000    -3.4638330000
H       6.1105990000    -3.3158240000    -3.3227560000
H       5.0819580000    -1.8935240000    -3.4915790000
C       6.6253510000     1.4792530000     1.4489750000
H       7.3263580000     0.6469060000     1.5786000000
H       7.2173020000     2.3953960000     1.5215940000
H       5.9543990000     1.4512890000     2.3128060000
C       6.4527600000     1.8223250000    -1.9701340000
H       6.5453600000     2.9126900000    -1.9952890000
H       7.4524210000     1.4133410000    -2.1465990000
H       5.8263610000     1.5317520000    -2.8190030000
C       5.1240940000     4.6683540000     0.3871900000
H       5.8094070000     3.8440620000     0.6242770000
H       5.6374090000     5.1055630000    -0.4798160000
H       5.2244870000     5.3813760000     1.2085610000
C       3.7113680000     3.1234450000     2.8205700000
H       2.9735030000     3.7086350000     3.3661050000
H       3.6106430000     2.0847920000     3.1369870000
H       4.7016430000     3.4655580000     3.1370190000
C       3.4269310000     7.2341850000    -0.2301620000
H       4.4423560000     7.6374820000    -0.2979870000
H       2.7809820000     7.8643080000    -0.8421850000
H       3.1104180000     7.3455970000     0.8111630000
C       3.8018380000     4.7476670000    -2.6515260000
H       3.0079400000     4.9873810000    -3.3596530000
H       4.7246350000     5.2027080000    -3.0248860000
H       3.9555660000     3.6645970000    -2.6661160000
C       1.1139000000     5.5304490000     2.9436660000
H       2.1245780000     5.8899220000     3.1547270000
H       0.4208340000     6.2871690000     3.3236440000
H       0.9503020000     4.6202040000     3.5233250000
C       0.2399390000     6.8008380000    -0.1263640000
H      -0.8530740000     6.8774300000    -0.0845640000
H       0.6455530000     7.7639870000     0.1858170000
H       0.4960150000     6.6632460000    -1.1824650000
C      -4.6089650000     6.4391470000     0.0914770000
H      -5.1961960000     7.0277400000    -0.6184930000
H      -5.2864310000     6.1003750000     0.8800820000
H      -3.8872460000     7.1197160000     0.5529330000
C      -2.5105390000     5.2196430000    -2.3197490000
H      -2.7081570000     6.1937350000    -2.7755000000
H      -1.4725130000     5.2329170000    -1.9779930000
H      -2.5864290000     4.4634990000    -3.1036740000
187
n16m7_β_o4b_phf E(M06-2X) = -8258.932262
O       3.9604670000    -3.6545760000     0.0268690000
O       1.1757310000    -3.5676450000    -0.1600650000
Al      2.5913200000    -4.3399190000    -0.9594580000
Al      0.0825220000    -4.1763590000     1.2055030000
O      -1.5001060000    -3.4042680000     0.6516340000
Al     -2.6712760000    -4.5000650000    -0.2605060000
O      -4.0249710000    -3.2951780000    -0.4994140000
Al      3.9654330000    -1.9769240000     0.6027930000
Al      3.9011100000     2.8767800000     1.1264390000
Al      0.9456430000    -1.8495940000    -0.6206190000
Al      1.2290870000     3.0984710000    -0.7219630000
O       5.3016970000    -1.1166580000    -0.2409350000
O       2.5704670000    -1.1322400000    -0.2147090000
O       2.6651870000     3.9695720000     0.2028840000
O      -0.1057000000    -0.9970950000     0.5670330000
O       0.1327900000     3.8572660000     0.4790160000
O       4.1589150000     1.4063790000     0.1069210000
O       1.4036120000     1.3900500000    -0.2273120000
Al      5.7920140000     0.5742350000     0.1659030000
Al      2.8792180000     0.5183600000    -0.8556310000
Al      0.2611800000     0.6843180000     1.0306320000
Al     -1.7265190000    -1.6826550000     1.0291080000
Al     -1.4105980000     3.2580470000     1.1682380000
O      -2.7528330000    -0.8457450000    -0.2448570000
O      -2.7491480000     3.8168800000     0.1265300000
O      -1.3138140000     1.5130580000     0.6592870000
Al     -2.5540300000     0.9269160000    -0.5115120000
Al     -3.9775270000    -1.6969220000    -1.2376740000
Al     -4.4667680000     3.2411570000     0.1674260000
O      -5.5750790000    -1.2636700000    -0.2904820000
O      -4.2169890000     1.4391630000     0.0660120000
Al     -5.4704710000     0.3141770000     0.7200040000
Al      4.1193500000     4.9523230000    -0.5791640000
Al      1.2877520000     5.1650090000     1.0626260000
Al     -3.0374930000     5.1240130000    -1.1094280000
Al     -7.3180900000    -0.7858400000    -0.9009390000
Al     -5.6478870000    -3.2381930000     0.3042140000
Al      4.4669420000    -5.2625070000     0.7189900000
Al      6.5453230000    -1.4141030000    -1.5209050000
C       1.2766700000     3.5128830000    -2.6143410000
H       1.3544670000     4.5895620000    -2.7843050000
H       2.1472120000     3.0448510000    -3.0770140000
H       0.3940280000     3.1626830000    -3.1505780000
C      -1.7168090000     3.6235300000     3.0540850000
H      -1.0070850000     3.1151780000     3.7094550000
H      -1.6626300000     4.6939990000     3.2730990000
H      -2.7199370000     3.2910860000     3.3404970000
C      -2.1994170000     1.4981530000    -2.3431620000
H      -1.3367590000     2.1688660000    -2.3666010000
H      -1.9794760000     0.6614480000    -3.0089400000
H      -3.0384940000     2.0495100000    -2.7779100000
C       3.1373390000     0.5091110000    -2.7881950000
H       2.1877330000     0.6677310000    -3.3055760000
H       3.8505260000     1.2363160000    -3.1801740000
H       3.4914090000    -0.4847830000    -3.0779650000
C       0.8578220000     0.9873500000     2.8536770000
H       1.1060480000     2.0325540000     3.0530120000
H       0.0701680000     0.6999270000     3.5550690000
H       1.7419520000     0.3881030000     3.0890330000
C       0.2397760000    -1.4285120000    -2.3908500000
H       0.8382880000    -1.7563710000    -3.2408050000
H      -0.7482260000    -1.8958200000    -2.4827830000
H       0.0863150000    -0.3477670000    -2.4843950000
C      -2.2323280000    -1.1318420000     2.8329130000
H      -3.0156440000    -1.7537740000     3.2700280000
H      -1.3625360000    -1.2132590000     3.4899760000
H      -2.5783470000    -0.0935880000     2.8686290000
C      -4.0327760000    -1.3586240000    -3.1429940000
H      -3.0735400000    -1.6003510000    -3.6081740000
H      -4.7990030000    -1.9760780000    -3.6177610000
H      -4.2537470000    -0.3151590000    -3.3775160000
C       4.0798220000    -1.6545380000     2.5222800000
H       4.1058890000    -0.5768870000     2.7197810000
H       3.2322300000    -2.0672990000     3.0731610000
H       4.9946630000    -2.0752080000     2.9491730000
C      -5.0238520000     4.0349910000    -1.6441310000
H      -5.9806310000     4.5198280000    -1.4334490000
H      -4.6013390000     4.6374810000    -2.4642620000
H      -5.2299360000     3.0961780000    -2.1731070000
C      -5.5750840000     3.7873890000     1.6814250000
H      -5.0720570000     4.6039710000     2.2079330000
H      -6.5457100000     4.1691890000     1.3537970000
H      -5.7595640000     3.0035160000     2.4196800000
C      -7.1471900000     1.2508120000    -0.1188880000
H      -7.1858030000     1.8434750000     0.8055550000
H      -6.8144630000     1.9162740000    -0.9188080000
H      -8.2224390000     1.1087570000    -0.2854280000
C      -5.5577180000     0.0518750000     2.6402900000
H      -6.6013480000    -0.0326450000     2.9584030000
H      -5.0450200000    -0.8550930000     2.9574170000
H      -5.1102180000     0.8867630000     3.1842500000
C      -7.4156030000    -0.5216140000    -2.8296050000
H      -7.3415110000    -1.4585970000    -3.3860480000
H      -8.3749840000    -0.0655990000    -3.0899160000
H      -6.6271970000     0.1400550000    -3.1961420000
C      -8.6603670000    -1.6135310000     0.2654400000
H      -8.2376560000    -2.0312800000     1.1850850000
H      -9.4031090000    -0.8712230000     0.5711850000
H      -9.1938850000    -2.4215320000    -0.2374540000
C      -3.4648360000    -5.9119160000     0.8713200000
H      -3.4392050000    -5.6420070000     1.9318510000
H      -4.5157040000    -6.0887880000     0.6110640000
H      -2.9490820000    -6.8691330000     0.7657000000
C      -1.8160810000    -4.8930270000    -2.0000810000
H      -0.7262020000    -4.9448340000    -1.9010720000
H      -2.1524320000    -5.8405770000    -2.4296480000
H      -2.0248030000    -4.1135710000    -2.7417950000
C      -0.0676170000    -6.1413360000     1.1794680000
H      -0.8185760000    -6.4507570000     1.9122690000
H      -0.3637260000    -6.5700980000     0.2169560000
H       0.8736120000    -6.6132310000     1.4762960000
C       0.6246650000    -3.3064710000     2.8964120000
H      -0.1523280000    -3.4264190000     3.6584770000
H       1.5376430000    -3.7530120000     3.3002160000
H       0.8128890000    -2.2326800000     2.7924510000
C       2.8979040000    -6.3211130000    -0.5401080000
H       3.0440190000    -6.9597470000     0.3406120000
H       1.8371590000    -6.5185130000    -0.7540320000
H       3.4625920000    -6.7649530000    -1.3626720000
C       2.6496650000    -3.9995310000    -2.8792380000
H       3.4595220000    -4.5609930000    -3.3525560000
H       1.7139060000    -4.2792060000    -3.3702930000
H       2.8191730000    -2.9403930000    -3.0930090000
C       3.9526850000    -5.4803460000     2.5942640000
H       4.3268220000    -6.4210750000     3.0065470000
H       4.3383930000    -4.6702510000     3.2193440000
H       2.8650500000    -5.4820930000     2.7067930000
C       6.1135400000    -5.9516080000    -0.0796030000
H       7.0003200000    -5.5687060000     0.4324390000
H       6.1575560000    -7.0426020000    -0.0260590000
H       6.1923450000    -5.6683350000    -1.1330920000
C       6.7396420000     0.8383860000     1.8568540000
H       7.1067750000    -0.1389710000     2.1856270000
H       7.6133550000     1.4879140000     1.7571000000
H       6.1246620000     1.2268950000     2.6720490000
C       6.8094220000     0.9708900000    -1.5525680000
H       7.2834450000     1.8926010000    -1.1881540000
H       7.6709490000     0.4727810000    -2.0197650000
H       6.1387740000     1.2667240000    -2.3628830000
C       5.5658400000     4.0865440000     0.7965590000
H       6.1495070000     3.2193350000     1.1334360000
H       6.2028890000     4.4571480000    -0.0177900000
H       5.6405070000     4.8107240000     1.6111790000
C       3.7888900000     2.6516130000     3.0538160000
H       2.9519730000     3.1632110000     3.5233760000
H       3.7338550000     1.5999070000     3.3383090000
H       4.7048490000     3.0623790000     3.4897210000
C       4.1850280000     6.8057720000     0.0297190000
H       5.2347130000     7.1151860000     0.0518380000
H       3.6541540000     7.4908520000    -0.6320250000
H       3.7913670000     6.9483770000     1.0405740000
C       4.5515340000     4.2854300000    -2.3600270000
H       3.9091620000     4.6800560000    -3.1483740000
H       5.5816950000     4.5608210000    -2.6059110000
H       4.4925270000     3.1940490000    -2.3968040000
C       1.5348070000     5.3469610000     2.9881040000
H       2.5801620000     5.5079980000     3.2654140000
H       0.9753060000     6.2235760000     3.3274100000
H       1.1666770000     4.4877320000     3.5526320000
C       0.9668660000     6.6812930000    -0.1396580000
H      -0.1162010000     6.8428690000    -0.1955480000
H       1.4161960000     7.6125600000     0.2077930000
H       1.3060240000     6.5180550000    -1.1679750000
C      -3.7328870000     6.7448660000    -0.2612790000
H      -4.1517810000     7.4355330000    -0.9974790000
H      -4.5164110000     6.5233030000     0.4686040000
H      -2.9412910000     7.2825780000     0.2693420000
C      -1.8428460000     5.1630090000    -2.6485790000
H      -2.0865020000     6.0157060000    -3.2881380000
H      -0.8117480000     5.3019580000    -2.3117480000
H      -1.8706470000     4.2610280000    -3.2615250000
C      -6.9391670000    -4.0890910000    -0.9050100000
H      -7.8936460000    -4.3238240000    -0.4327940000
H      -7.1514910000    -3.5249600000    -1.8200020000
H      -6.4909710000    -5.0332440000    -1.2328550000
C      -5.6510130000    -3.4299690000     2.2462670000
H      -6.3982100000    -2.8124090000     2.7486810000
H      -5.8703110000    -4.4740160000     2.4885270000
H      -4.6746620000    -3.1989710000     2.6796370000
C       5.9303770000    -1.7940140000    -3.3314180000
H       6.7149050000    -2.3039760000    -3.8956080000
H       5.0559900000    -2.4500100000    -3.3211920000
H       5.6560170000    -0.8909640000    -3.8805050000
C       8.2114510000    -2.0859040000    -0.7517130000
H       9.0441310000    -2.0101000000    -1.4553350000
H       8.4895930000    -1.5418170000     0.1552000000
H       8.1143550000    -3.1406310000    -0.4789000000
187
n16m7_β_2o4_phf E(M06-2X) = -8258.945043
O       4.4913630000    -3.0985670000    -0.1796380000
O       1.6293290000    -3.3373980000    -0.0102330000
Al      3.0025520000    -3.9563100000    -0.9863900000
Al      0.5635160000    -4.0506560000     1.3534240000
O      -1.0699730000    -3.4458320000     0.7366810000
Al     -2.1689010000    -4.6828170000    -0.0890530000
O      -3.6099470000    -3.5913560000    -0.3521100000
Al      4.0114270000    -1.4599850000     0.6386120000
Al      3.7063380000     3.2403920000     0.9016840000
Al      1.0492460000    -1.7160750000    -0.5532290000
Al      0.8851120000     3.2317150000    -0.7777800000
O       5.2948380000    -0.6655590000    -0.3289870000
O       2.5957140000    -0.8239230000    -0.2556030000
O       2.2961490000     4.2152480000     0.0615750000
O       0.0098020000    -0.9296380000     0.6745820000
O      -0.2062750000     3.9046350000     0.4803340000
O       3.9983900000     1.7661600000    -0.0755850000
O       1.2313620000     1.5467060000    -0.2965210000
Al      5.7552540000     1.0856140000    -0.2033220000
Al      2.7604790000     0.8180950000    -0.9825150000
Al      0.2366880000     0.7971380000     1.0512260000
Al     -1.5335660000    -1.7669520000     1.1318990000
Al     -1.6569430000     3.1900110000     1.2590580000
O      -2.6034160000    -1.0311700000    -0.1716790000
O      -3.1242880000     3.6097050000     0.3293860000
O      -1.4269540000     1.4582920000     0.7328430000
Al     -2.6313420000     0.7567650000    -0.4059930000
Al     -3.6597850000    -2.0414200000    -1.1989980000
Al     -4.7566500000     2.8222010000     0.4005990000
O      -5.3593300000    -1.7143650000    -0.3939480000
O      -4.3173460000     1.0654040000     0.2277460000
Al     -5.4421010000    -0.2391330000     0.7750510000
Al      3.6065920000     5.3157100000    -0.8201340000
Al      0.8809720000     5.2992920000     0.9963930000
Al     -3.6299880000     4.9110740000    -0.8473580000
Al     -6.9751260000    -1.1828550000    -1.2432050000
Al     -5.3461080000    -3.7179110000     0.1533170000
Al      4.9995340000    -4.7555790000     0.6222810000
Al      6.0662280000    -2.1491730000    -1.0398570000
C       0.7264690000     3.5572350000    -2.6803280000
H       0.7049810000     4.6217970000    -2.9229480000
H       1.5720220000     3.1133430000    -3.2098830000
H      -0.1842470000     3.1092140000    -3.0830590000
C      -1.8657940000     3.5489880000     3.1593290000
H      -1.0294970000     3.1971270000     3.7651820000
H      -1.9835120000     4.6204900000     3.3473200000
H      -2.7708180000     3.0599780000     3.5340340000
C      -2.4676580000     1.4104270000    -2.2368300000
H      -2.1711570000     2.4631130000    -2.2218370000
H      -1.7298460000     0.8688700000    -2.8327230000
H      -3.4180930000     1.3604830000    -2.7770760000
C       3.0106250000     0.7496560000    -2.9127830000
H       2.0859130000     0.5255160000    -3.4487890000
H       3.4366560000     1.6559300000    -3.3452090000
H       3.7146870000    -0.0628330000    -3.1243910000
C       0.8763450000     1.2083520000     2.8392510000
H       1.1355140000     2.2607910000     2.9792220000
H       0.1034480000     0.9601220000     3.5721090000
H       1.7607120000     0.6158950000     3.0887850000
C       0.2274820000    -1.4385350000    -2.2980650000
H       0.7417310000    -1.8675620000    -3.1572080000
H      -0.7938510000    -1.8302210000    -2.2907370000
H       0.1387560000    -0.3599520000    -2.4678060000
C      -2.1276440000    -1.2935190000     2.9269470000
H      -2.7478940000    -2.0650550000     3.3893000000
H      -1.2520680000    -1.1641840000     3.5685710000
H      -2.6925210000    -0.3572010000     2.9473310000
C      -3.5791000000    -1.9608550000    -3.1319090000
H      -2.7218790000    -2.5427390000    -3.4814140000
H      -4.4737290000    -2.4137280000    -3.5666010000
H      -3.4832250000    -0.9521280000    -3.5349650000
C       4.1099680000    -1.3311400000     2.5655970000
H       3.9465870000    -0.2899350000     2.8594540000
H       3.3869650000    -1.9475070000     3.0988560000
H       5.1123560000    -1.6049150000     2.9057650000
C      -5.4470550000     3.5832800000    -1.3831620000
H      -6.4603460000     3.9172640000    -1.1446020000
H      -5.1369680000     4.2588280000    -2.1961460000
H      -5.5202210000     2.6333970000    -1.9281050000
C      -5.8918140000     3.1767720000     1.9504080000
H      -5.4853930000     4.0279460000     2.5043760000
H      -6.9090000000     3.4445080000     1.6525060000
H      -5.9615010000     2.3452530000     2.6558600000
C      -7.2277810000     0.5702370000     0.0608540000
H      -7.3054080000     1.0059420000     1.0672070000
H      -7.0768820000     1.4077560000    -0.6241160000
H      -8.2647180000     0.2416130000    -0.0728650000
C      -5.5094700000    -0.6499970000     2.6699940000
H      -6.5393760000    -0.8740450000     2.9628490000
H      -4.8961450000    -1.5024470000     2.9534360000
H      -5.1748350000     0.2045200000     3.2633310000
C      -6.5937300000    -0.3370490000    -2.9609510000
H      -6.5294020000    -1.0467360000    -3.7880770000
H      -7.3777300000     0.3844660000    -3.2081060000
H      -5.6445660000     0.2079840000    -2.9269170000
C      -8.4721980000    -2.3556150000    -0.7900710000
H      -8.3615810000    -2.8279870000     0.1914880000
H      -9.3953660000    -1.7692370000    -0.7588540000
H      -8.6169150000    -3.1516450000    -1.5207990000
C      -2.8223980000    -6.0937050000     1.1252760000
H      -2.8848290000    -5.7346000000     2.1578680000
H      -3.8304270000    -6.4190450000     0.8407970000
H      -2.1904580000    -6.9845420000     1.1261360000
C      -1.3038880000    -5.0935500000    -1.8180980000
H      -0.4463350000    -5.7632200000    -1.6930700000
H      -1.9874310000    -5.5767520000    -2.5223680000
H      -0.9247130000    -4.1871530000    -2.3034350000
C       0.6409100000    -6.0165890000     1.4083730000
H      -0.0634750000    -6.3563590000     2.1739880000
H       0.3886080000    -6.5462310000     0.4862990000
H       1.6320960000    -6.3533180000     1.7281530000
C       0.8928750000    -3.1128480000     3.0616520000
H       0.0141220000    -3.2475440000     3.7021840000
H       1.7415550000    -3.5220080000     3.6154240000
H       1.0533150000    -2.0348880000     2.9620730000
C       3.4419450000    -5.8815420000    -0.5023510000
H       3.6340610000    -6.5028690000     0.3809450000
H       2.3720750000    -6.0903480000    -0.6553260000
H       3.9698180000    -6.3370680000    -1.3420780000
C       2.8700570000    -3.6705760000    -2.9010210000
H       3.6838510000    -4.1736200000    -3.4281520000
H       1.9238270000    -4.0597630000    -3.2862510000
H       2.9203170000    -2.6102440000    -3.1608950000
C       4.5170860000    -4.7581150000     2.5079680000
H       4.5639950000    -5.7731400000     2.9119770000
H       5.1759920000    -4.1321470000     3.1137380000
H       3.4971960000    -4.3934870000     2.6559920000
C       6.5547990000    -5.5711260000    -0.2298040000
H       7.4783680000    -5.3843040000     0.3189480000
H       6.4059230000    -6.6541150000    -0.2714600000
H       6.7048440000    -5.2276590000    -1.2578880000
C       7.6428350000    -2.5289610000     0.0657940000
H       8.3004830000    -3.2997220000    -0.3370770000
H       8.2246090000    -1.6024380000     0.1317800000
H       7.3964510000    -2.8056570000     1.0975430000
C       6.0442730000    -2.3482470000    -2.9805960000
H       6.9055080000    -1.8158890000    -3.3958470000
H       6.1394770000    -3.3940870000    -3.2853300000
H       5.1493380000    -1.9453270000    -3.4563840000
C       6.6515260000     1.3587550000     1.5360670000
H       7.3806250000     0.5486700000     1.6514810000
H       7.2077770000     2.2926660000     1.6511160000
H       5.9663430000     1.2773120000     2.3853280000
C       6.5544280000     1.6989120000    -1.8900850000
H       6.6554950000     2.7883680000    -1.9219940000
H       7.5538070000     1.2808930000    -2.0455300000
H       5.9411850000     1.4064480000    -2.7481180000
C       5.2219780000     4.5853110000     0.4177130000
H       5.8937500000     3.7506450000     0.6566660000
H       5.7503230000     5.0196900000    -0.4418310000
H       5.3237890000     5.2934130000     1.2431710000
C       3.7597420000     3.0557070000     2.8360910000
H       3.0366510000     3.6632530000     3.3772430000
H       3.6226900000     2.0190760000     3.1459740000
H       4.7582190000     3.3628070000     3.1625060000
C       3.5576890000     7.1717410000    -0.2111280000
H       4.5791470000     7.5631270000    -0.2523090000
H       2.9350460000     7.8109670000    -0.8378270000
H       3.2166180000     7.2858350000     0.8221410000
C       3.9357320000     4.6905990000    -2.6374790000
H       3.1508780000     4.9422190000    -3.3516330000
H       4.8666000000     5.1371550000    -3.0006170000
H       4.0772900000     3.6059200000    -2.6553520000
C       1.2007570000     5.5222670000     2.9064420000
H       2.2159430000     5.8667860000     3.1211450000
H       0.5172960000     6.2900270000     3.2812610000
H       1.0223720000     4.6159990000     3.4880200000
C       0.3629950000     6.7708500000    -0.1938370000
H      -0.7306040000     6.8490760000    -0.1722090000
H       0.7647240000     7.7389330000     0.1075560000
H       0.6359990000     6.6140760000    -1.2431430000
C      -4.5135310000     6.3932630000     0.0751640000
H      -5.0546500000     7.0331200000    -0.6266870000
H      -5.2275780000     6.0491780000     0.8282280000
H      -3.7824720000     7.0258050000     0.5878500000
C      -2.4539880000     5.1725910000    -2.3835230000
H      -2.5830090000     6.1804210000    -2.7864340000
H      -1.4112470000     5.0868490000    -2.0664930000
H      -2.6058980000     4.4632270000    -3.1996040000
C      -6.2752030000    -4.6706190000    -1.2877320000
H      -7.2877800000    -4.9855190000    -1.0335720000
H      -6.3278450000    -4.1110640000    -2.2283060000
H      -5.6907850000    -5.5725960000    -1.5010820000
C      -5.7079260000    -3.9724730000     2.0528900000
H      -6.5427410000    -3.3753010000     2.4259980000
H      -5.9613640000    -5.0246590000     2.2128270000
H      -4.8343280000    -3.7522360000     2.6708680000
187
n16m7_γ_o3_phf E(M06-2X) = -8258.933806
O       2.8337390000     3.9413250000    -0.0916630000
Al      3.9003260000     3.0964940000    -1.3924910000
O       4.1975900000     1.4674090000    -0.6529510000
O       5.4022900000    -0.9200020000     0.1004480000
Al      5.8094650000     0.8230130000    -0.0931010000
Al     -3.5071560000     3.5273800000    -0.8724350000
O       0.4377150000     3.6193330000     0.7326400000
O      -4.0719860000     1.8893570000    -0.3482170000
O      -2.4095420000     4.0982310000     0.4535780000
Al     -1.1839650000     3.0688570000     1.2301880000
Al     -5.7831500000     1.3918760000    -0.6290980000
Al      1.8953630000     2.5991050000     0.8548060000
Al     -2.9508100000     0.6644320000     0.4017070000
O       1.5210860000     1.3808530000    -0.4113150000
O      -2.8604740000    -0.7765660000    -0.6945510000
O      -1.3633460000     1.5400060000     0.2508030000
O      -5.6350540000    -0.3998050000    -0.4295750000
Al     -0.1416380000     0.8555310000    -0.8895510000
Al     -4.4671220000    -1.4933130000    -1.2181810000
Al      2.8543880000     0.2398590000    -0.8908090000
Al     -1.4449840000    -1.9031230000    -0.9477470000
Al      4.1842040000    -1.7485710000     1.1140250000
Al     -0.3045480000    -4.4217080000     0.5997520000
O       2.6963610000    -0.9640420000     0.4361900000
O      -1.6464560000    -3.1834160000     0.3106880000
O       4.0487940000    -3.3958060000     0.4618470000
O      -0.0687200000    -0.8801930000    -0.3766120000
O      -4.4156610000    -3.0236620000    -0.3049040000
O       1.1621090000    -3.3346520000     0.3486340000
Al      1.0477290000    -1.6030830000     0.8492520000
Al     -3.2739190000    -3.5605840000     0.9990820000
Al      2.6149550000    -4.0625490000    -0.4315330000
Al      6.7271010000    -1.5851660000    -0.9546710000
Al      4.6394640000    -5.0193200000     1.0490150000
Al     -4.8489910000    -4.7236630000    -0.8395480000
Al     -7.0991080000    -0.5676020000     0.6419430000
Al     -3.5838760000     5.3081560000     1.1504910000
Al      1.1261080000     5.0252480000    -0.2025260000
Al      4.2625960000     5.0963970000     0.4089160000
C      -1.3139800000     2.8911350000     3.1659110000
H      -1.0967840000     3.8502390000     3.6467790000
H      -2.2981640000     2.5670900000     3.5078410000
H      -0.5822550000     2.1716720000     3.5473770000
C       2.6416890000     1.9309360000     2.5086560000
H       3.6677800000     1.5883900000     2.3455180000
H       2.6643930000     2.6834340000     3.2990570000
H       2.0716730000     1.0711370000     2.8715560000
C      -3.4831310000     0.2473010000     2.2284560000
H      -2.6339180000     0.0123640000     2.8755410000
H      -4.0243100000     1.0806900000     2.6875090000
H      -4.1513690000    -0.6168140000     2.2417080000
C      -0.5596060000     1.0505600000    -2.7813490000
H      -0.5267990000     2.0872060000    -3.1222850000
H       0.1479610000     0.4807700000    -3.3895440000
H      -1.5613810000     0.6702010000    -3.0067130000
C       2.7689960000    -0.5080070000    -2.6790370000
H       2.6369760000     0.2555340000    -3.4479050000
H       3.6917370000    -1.0485970000    -2.9059900000
H       1.9488680000    -1.2261780000    -2.7693920000
C       4.4436330000    -1.6048530000     3.0381170000
H       3.7404100000    -2.2341330000     3.5895310000
H       5.4513530000    -1.9212150000     3.3222910000
H       4.3116910000    -0.5781010000     3.3895070000
C       0.4371320000    -1.2776160000     2.6708450000
H       1.2188320000    -1.3878150000     3.4261360000
H       0.0245650000    -0.2668920000     2.7633070000
H      -0.3683590000    -1.9744730000     2.9233280000
C      -1.2051380000    -2.5667910000    -2.7670360000
H      -0.8894410000    -3.6140420000    -2.7631600000
H      -2.1056440000    -2.4979400000    -3.3804150000
H      -0.4264490000    -1.9885800000    -3.2731420000
C      -4.8021740000    -1.6270550000    -3.1344900000
H      -4.3539820000    -2.5052110000    -3.6016200000
H      -5.8790340000    -1.6638380000    -3.3254320000
H      -4.4145040000    -0.7450190000    -3.6542980000
C       3.2034300000     3.0847340000    -3.1996720000
H       3.1005340000     4.0972830000    -3.5960200000
H       3.8595550000     2.5265820000    -3.8727130000
H       2.2163800000     2.6150360000    -3.2372380000
C       5.6248350000     4.1655250000    -1.1346070000
H       6.2242080000     3.3072700000    -1.4710320000
H       5.6817200000     4.8979390000    -1.9420060000
H       6.2638090000     4.5451800000    -0.3245950000
C       7.0306170000     0.6149210000    -1.7342950000
H       6.4266970000     0.8553370000    -2.6155390000
H       7.6858620000     1.4711120000    -1.5323190000
H       7.7716140000    -0.1080660000    -2.1091980000
C       6.6121360000     1.7354400000     1.4287850000
H       7.5948360000     1.2904030000     1.6131630000
H       6.7687140000     2.8056180000     1.2791800000
H       6.0327990000     1.6152110000     2.3477850000
C       6.1089680000    -5.6411860000    -0.0922450000
H       6.9489610000    -4.9388790000    -0.0826680000
H       6.4992310000    -6.6136090000     0.2185450000
H       5.7848110000    -5.7330620000    -1.1335860000
C       4.5569740000    -5.2199450000     2.9931640000
H       4.6838920000    -6.2639410000     3.2918720000
H       5.3360670000    -4.6410160000     3.4964390000
H       3.5948640000    -4.8780010000     3.3850780000
C       2.7715650000    -6.0015210000     0.3579560000
H       2.0620140000    -6.0868690000     1.1862900000
H       2.2804210000    -6.4081170000    -0.5335510000
H       3.5178450000    -6.7900880000     0.5385420000
C       2.6063230000    -4.0274580000    -2.3839520000
H       3.3278870000    -3.3248910000    -2.8019520000
H       2.8430510000    -5.0169940000    -2.7860360000
H       1.6194670000    -3.7465930000    -2.7629410000
C      -0.3576960000    -5.0205550000     2.4830200000
H      -0.5533230000    -6.0929230000     2.5779170000
H       0.6162810000    -4.8308240000     2.9475750000
H      -1.0960970000    -4.4978850000     3.0970830000
C      -0.3874800000    -5.7716430000    -0.8460090000
H       0.2847150000    -5.5819830000    -1.6893270000
H      -0.1750370000    -6.7796100000    -0.4781050000
H      -1.4010630000    -5.7875390000    -1.2627900000
C      -3.6544130000    -5.6125300000     0.7916470000
H      -3.6839260000    -6.4037160000     0.0294800000
H      -2.6592330000    -5.7932580000     1.2221200000
H      -4.3669410000    -5.8958570000     1.5697780000
C      -3.5087780000    -3.1606080000     2.8937760000
H      -4.4925290000    -2.7545100000     3.1311350000
H      -3.3920640000    -4.0855960000     3.4659860000
H      -2.7614910000    -2.4516060000     3.2559240000
C      -4.0286080000    -5.1922940000    -2.5577550000
H      -3.8283900000    -6.2655470000    -2.6281050000
H      -4.6795460000    -4.9307800000    -3.3964380000
H      -3.0782410000    -4.6712960000    -2.7063380000
C      -6.6824040000    -5.2129850000    -0.3562570000
H      -7.4071340000    -4.7318750000    -1.0198330000
H      -6.8460340000    -6.2913220000    -0.4320920000
H      -6.9253550000    -4.9129940000     0.6666220000
C      -6.4817510000     2.1621340000    -2.2843780000
H      -7.0011960000     1.3934280000    -2.8635320000
H      -7.2020320000     2.9611830000    -2.0911770000
H      -5.6974360000     2.5697360000    -2.9291000000
C      -6.9783960000     1.7023580000     1.0190840000
H      -7.8046680000     2.3165230000     0.6532930000
H      -7.4015110000     1.1536110000     1.8748160000
H      -6.2731670000     2.3629700000     1.5408200000
C      -5.1170520000     4.7782720000    -0.4066940000
H      -5.4181590000     4.7535740000    -1.4619120000
H      -5.9054530000     4.2668040000     0.1514040000
H      -5.2526450000     5.8497120000    -0.1992880000
C      -2.9226200000     3.6676900000    -2.7262830000
H      -3.4943730000     4.4367290000    -3.2530790000
H      -1.8687530000     3.9395770000    -2.8043160000
H      -3.0587610000     2.7278810000    -3.2662270000
C      -4.4592660000     4.6386520000     2.7686120000
H      -5.4564550000     5.0667480000     2.9024490000
H      -4.5686230000     3.5503470000     2.7190620000
H      -3.8826810000     4.8614250000     3.6701100000
C      -3.0028800000     7.1529950000     0.8599710000
H      -3.8253170000     7.8631550000     0.9803760000
H      -2.2257840000     7.4433480000     1.5722630000
H      -2.5915280000     7.2897950000    -0.1442410000
C       1.2753130000     6.5280080000     1.0435750000
H       0.3100410000     6.6163430000     1.5542930000
H       2.0216960000     6.3914920000     1.8331280000
H       1.4755030000     7.4830920000     0.5569800000
C       0.6004620000     5.1494590000    -2.0746930000
H      -0.3577180000     5.6686170000    -2.1657280000
H       1.3273670000     5.7126130000    -2.6659780000
H       0.4912580000     4.1659930000    -2.5387050000
C       4.1253760000     6.8205080000    -0.4980620000
H       3.7665870000     7.6081360000     0.1653080000
H       5.1085980000     7.1225830000    -0.8687480000
H       3.4548680000     6.7880000000    -1.3634540000
C       4.8287000000     4.7521730000     2.2371910000
H       4.8475350000     3.6917670000     2.4902910000
H       5.8288540000     5.1542730000     2.4199820000
H       4.1509880000     5.2462890000     2.9395510000
C       8.3030710000    -1.9822320000     0.1343170000
H       9.1374150000    -2.3605820000    -0.4605890000
H       8.6519300000    -1.0987720000     0.6764060000
H       8.0711060000    -2.7428770000     0.8865930000
C       6.1992220000    -2.5848640000    -2.5424140000
H       5.5464780000    -3.4142880000    -2.2569400000
H       5.6736140000    -1.9901520000    -3.2921410000
H       7.0817810000    -3.0179650000    -3.0207620000
C      -8.7371550000    -0.6720880000    -0.4263260000
H      -9.6220120000    -0.4342840000     0.1698540000
H      -8.7168710000     0.0145630000    -1.2773030000
H      -8.8801040000    -1.6802680000    -0.8264750000
C      -6.8857070000    -1.5499040000     2.3154170000
H      -6.5147620000    -2.5586760000     2.1123790000
H      -6.2023730000    -1.0816930000     3.0261980000
H      -7.8573150000    -1.6569340000     2.8056600000
187
n16m7_γ_o4a_phf E(M06-2X) = -8258.942919
O      -2.6701770000     4.1048980000     0.1028030000
Al     -3.8119660000     3.3035550000     1.3812790000
O      -4.1255110000     1.6851070000     0.6529840000
O      -5.3676090000    -0.6840350000     0.0080620000
Al     -5.8507060000     1.0412470000     0.3155790000
Al      3.6729160000     3.3899610000     0.8790730000
O      -0.2793470000     3.6842460000    -0.6941930000
O       4.1540650000     1.7233190000     0.3575970000
O       2.6059340000     4.0150440000    -0.4471850000
Al      1.3100570000     3.0597130000    -1.2036160000
Al      5.8364360000     1.1323090000     0.6283360000
Al     -1.7812030000     2.7271130000    -0.8261020000
Al      2.9645560000     0.5645730000    -0.3890850000
O      -1.4516580000     1.4973170000     0.4427940000
O       2.8100280000    -0.8743730000     0.7059330000
O       1.4267910000     1.5206770000    -0.2254480000
O       5.5955560000    -0.6494290000     0.4152430000
Al      0.1796900000     0.9022820000     0.9253340000
Al      4.3785310000    -1.6846620000     1.2057640000
Al     -2.8480190000     0.4270330000     0.9031790000
Al      1.3433280000    -1.9234990000     0.9681120000
Al     -4.2212670000    -1.3875690000    -1.1658740000
Al      0.0207970000    -4.3529390000    -0.6075470000
O      -2.7090860000    -0.7627700000    -0.4596630000
O       1.4283940000    -3.1927250000    -0.3188160000
O      -4.4502300000    -3.0474390000    -0.2873670000
O       0.0229440000    -0.8302320000     0.4054060000
O       4.2093470000    -3.2055710000     0.2867130000
O      -1.4111290000    -3.1872580000    -0.3590390000
Al     -1.0939980000    -1.4712840000    -0.8505580000
Al      3.0333350000    -3.6660520000    -1.0160210000
Al     -2.8839050000    -3.8233860000     0.4438420000
Al     -6.0752250000    -2.2448660000     0.6466710000
Al     -4.9755450000    -4.7498670000    -0.9887940000
Al      4.5549870000    -4.9307820000     0.8044670000
Al      7.0458660000    -0.8780630000    -0.6655790000
Al      3.8452350000     5.1495060000    -1.1568450000
Al     -0.9271870000     5.1118870000     0.2431340000
Al     -4.0655040000     5.2855130000    -0.4463850000
C       1.4183810000     2.8702100000    -3.1402810000
H       1.2635450000     3.8410410000    -3.6217820000
H       2.3779940000     2.4816000000    -3.4850120000
H       0.6390910000     2.2011310000    -3.5190050000
C      -2.5250460000     2.0645210000    -2.4848320000
H      -3.5631140000     1.7588440000    -2.3225710000
H      -2.5191810000     2.8066190000    -3.2849020000
H      -1.9769790000     1.1839290000    -2.8318760000
C       3.4694850000     0.1215910000    -2.2179000000
H       2.6116880000    -0.0693000000    -2.8677670000
H       4.0519690000     0.9282570000    -2.6742290000
H       4.0949230000    -0.7738370000    -2.2324590000
C       0.6224950000     1.0538680000     2.8150860000
H       0.6196740000     2.0845360000     3.1747370000
H      -0.0943290000     0.4924620000     3.4199190000
H       1.6159590000     0.6434730000     3.0238010000
C      -2.7481150000    -0.3843340000     2.6641420000
H      -2.5617890000     0.3591110000     3.4425400000
H      -3.6855540000    -0.8853440000     2.9145270000
H      -1.9536230000    -1.1347070000     2.7187620000
C      -4.4340060000    -1.3725910000    -3.0872650000
H      -3.7424690000    -2.0571810000    -3.5834590000
H      -5.4472960000    -1.6621690000    -3.3746830000
H      -4.2451010000    -0.3718280000    -3.4833400000
C      -0.4417820000    -1.2062620000    -2.6650910000
H      -1.2197420000    -1.2660540000    -3.4299590000
H       0.0389260000    -0.2261830000    -2.7565210000
H       0.3167500000    -1.9575890000    -2.9048650000
C       1.0744520000    -2.5956970000     2.7793380000
H       0.6941140000    -3.6211400000     2.7681780000
H       1.9811800000    -2.5895010000     3.3872440000
H       0.3373030000    -1.9754380000     3.2975840000
C       4.7218100000    -1.8595380000     3.1172000000
H       4.2371440000    -2.7225720000     3.5761390000
H       5.7969450000    -1.9474490000     3.3004740000
H       4.3779120000    -0.9678850000     3.6511910000
C      -3.1630200000     3.2960460000     3.2076340000
H      -3.0295730000     4.3059070000     3.6010150000
H      -3.8607220000     2.7684740000     3.8636370000
H      -2.1974530000     2.7865460000     3.2771800000
C      -5.4766380000     4.4534550000     1.0617110000
H      -6.0964040000     3.6108600000     1.3997720000
H      -5.5278870000     5.2024190000     1.8539720000
H      -6.0988180000     4.8249370000     0.2348750000
C      -6.8730790000     1.0291320000     2.0033020000
H      -6.2279640000     0.7763190000     2.8521780000
H      -7.3857980000     1.9628130000     2.2483730000
H      -7.6525730000     0.2589720000     1.9648540000
C      -6.5670600000     1.8428300000    -1.3301000000
H      -7.5347650000     1.3849390000    -1.5593260000
H      -6.7347940000     2.9210470000    -1.2630300000
H      -5.9246560000     1.6696240000    -2.1996650000
C      -6.1522600000    -5.6014730000     0.3273500000
H      -7.1814750000    -5.2436940000     0.3349000000
H      -6.1872970000    -6.6761420000     0.1215540000
H      -5.7546430000    -5.4948830000     1.3424460000
C      -5.0954860000    -4.7792230000    -2.9337410000
H      -5.2675340000    -5.8049710000    -3.2718200000
H      -5.9125930000    -4.1687000000    -3.3232340000
H      -4.1718180000    -4.4333050000    -3.4042370000
C      -3.0547550000    -5.6523790000    -0.5631380000
H      -2.4088660000    -5.6093510000    -1.4431440000
H      -2.4581630000    -6.0693930000     0.2587570000
H      -3.7342280000    -6.4986610000    -0.7337960000
C      -2.8749420000    -3.9159510000     2.3849080000
H      -3.5635710000    -3.2139370000     2.8541620000
H      -3.1499040000    -4.9205080000     2.7200230000
H      -1.8740010000    -3.7019690000     2.7696360000
C       0.0247960000    -4.9231650000    -2.4994530000
H      -0.0641200000    -6.0091100000    -2.6007670000
H      -0.8296860000    -4.4779910000    -3.0212320000
H       0.9132210000    -4.6187730000    -3.0591060000
C       0.0561170000    -5.7089060000     0.8333460000
H      -0.6165930000    -5.5194080000     1.6759030000
H      -0.1672270000    -6.7107970000     0.4545740000
H       1.0664860000    -5.7452740000     1.2560990000
C       3.2830710000    -5.7374190000    -0.8201990000
H       3.2767740000    -6.5273300000    -0.0560400000
H       2.2757610000    -5.8662810000    -1.2409430000
H       3.9715360000    -6.0612390000    -1.6041620000
C       3.2999700000    -3.2661320000    -2.9067290000
H       4.3024660000    -2.8972450000    -3.1259470000
H       3.1587560000    -4.1818820000    -3.4879760000
H       2.5880980000    -2.5258000000    -3.2766080000
C       3.7313010000    -5.3690200000     2.5286920000
H       3.4618870000    -6.4275690000     2.5889290000
H       4.4116970000    -5.1628100000     3.3593100000
H       2.8205170000    -4.7881230000     2.7005120000
C       6.3477430000    -5.5169460000     0.2814940000
H       7.1102600000    -5.0815160000     0.9341470000
H       6.4544660000    -6.6030120000     0.3451820000
H       6.5863240000    -5.2205750000    -0.7435130000
C       6.5802830000     1.8535230000     2.2854550000
H       7.0580010000     1.0561630000     2.8615010000
H       7.3423260000     2.6132810000     2.0939520000
H       5.8193940000     2.3012450000     2.9316810000
C       7.0410500000     1.3920920000    -1.0235190000
H       7.8965970000     1.9628400000    -0.6547570000
H       7.4354620000     0.8332110000    -1.8864490000
H       6.3658760000     2.0901200000    -1.5362670000
C       5.3456680000     4.5517520000     0.4134950000
H       5.6434740000     4.5111240000     1.4694690000
H       6.1096880000     4.0031340000    -0.1431580000
H       5.5321080000     5.6158210000     0.2079690000
C       3.0817190000     3.5663830000     2.7272390000
H       3.6680550000     4.3283100000     3.2482750000
H       2.0341300000     3.8661740000     2.7903940000
H       3.1883950000     2.6310620000     3.2812320000
C       4.6837790000     4.4111960000    -2.7648740000
H       5.7106400000     4.7643660000    -2.8925850000
H       4.7120230000     3.3181300000    -2.7098160000
H       4.1319300000     4.6713700000    -3.6717850000
C       3.3701870000     7.0279460000    -0.8917850000
H       4.2327170000     7.6883730000    -1.0142430000
H       2.6161870000     7.3525400000    -1.6140910000
H       2.9594420000     7.1999260000     0.1071690000
C      -0.9663460000     6.6287360000    -0.9939360000
H       0.0239170000     6.6850210000    -1.4595710000
H      -1.6827830000     6.5190790000    -1.8146540000
H      -1.1553910000     7.5880050000    -0.5113030000
C      -0.4143990000     5.1938600000     2.1220510000
H       0.5649990000     5.6685900000     2.2285310000
H      -1.1218360000     5.7818030000     2.7128030000
H      -0.3547440000     4.2010640000     2.5755750000
C      -3.8745540000     7.0424610000     0.3877800000
H      -3.4701170000     7.7881180000    -0.2973590000
H      -4.8535550000     7.3961540000     0.7229350000
H      -3.2261400000     7.0192450000     1.2702250000
C      -4.6040550000     4.8863950000    -2.2733980000
H      -4.7950800000     3.8238620000    -2.4327380000
H      -5.5169350000     5.4288540000    -2.5336450000
H      -3.8321560000     5.1934860000    -2.9849310000
C       8.6809400000    -1.0834630000     0.3925660000
H       9.5737340000    -0.8849670000    -0.2062280000
H       8.7030020000    -0.4091870000     1.2532790000
H       8.7722090000    -2.1035540000     0.7773380000
C       6.7707070000    -1.8389240000    -2.3426090000
H       6.3467910000    -2.8271120000    -2.1418580000
H       6.1104420000    -1.3311520000    -3.0480200000
H       7.7324400000    -1.9969370000    -2.8383150000
C      -7.5769630000    -2.6520720000    -0.5589100000
H      -8.3078260000    -3.3374610000    -0.1268590000
H      -8.0972610000    -1.7107000000    -0.7685840000
H      -7.2880680000    -3.0589970000    -1.5345410000
C      -6.1760950000    -2.5424540000     2.5722000000
H      -7.2095130000    -2.3524560000     2.8784570000
H      -5.9494300000    -3.5771380000     2.8393650000
H      -5.5385180000    -1.8931500000     3.1728060000
187
n16m7_γ_o4b_phf E(M06-2X) = -8258.939541
O       3.1616930000     3.7158460000    -0.0208180000
Al      4.1598910000     2.7762510000    -1.3120880000
O       4.3064290000     1.1190700000    -0.5868350000
O       5.2662710000    -1.4018700000     0.0882760000
Al      5.8432220000     0.3013280000    -0.0502640000
Al     -3.3174680000     3.7389950000    -0.8120570000
O       0.7605490000     3.6180260000     0.8341820000
O      -3.9221750000     2.2276500000    -0.0443460000
O      -1.9672030000     4.3553990000     0.2446500000
Al     -0.9471870000     3.2803010000     1.2226990000
Al     -5.7476550000     1.8798930000     0.0425780000
Al      2.1129410000     2.4662470000     0.9402130000
Al     -2.8301110000     0.9268570000     0.5664500000
O       1.6404800000     1.2958120000    -0.3399660000
O      -2.8847880000    -0.4383480000    -0.6583730000
O      -1.2036280000     1.7013010000     0.3467720000
O      -5.6048790000     0.0694480000    -0.1331110000
Al     -0.0626650000     0.9424240000    -0.8166740000
Al     -4.5340170000    -0.8454570000    -1.2223550000
Al      2.8502230000     0.0330660000    -0.8345220000
Al     -1.5860750000    -1.6677660000    -0.9887190000
Al      3.9834680000    -2.1383390000     1.0938750000
Al     -0.7963580000    -4.3427080000     0.4085940000
O       2.5749510000    -1.1846240000     0.4638140000
O      -2.0385610000    -2.9644260000     0.1860400000
O       3.6344330000    -3.7438780000     0.4123280000
O      -0.1535140000    -0.8043680000    -0.3309370000
O      -4.9530890000    -2.3896020000    -0.1711180000
O       0.7691420000    -3.3904050000     0.2114060000
Al      0.8808380000    -1.6990400000     0.8473170000
Al     -3.6481760000    -3.1718980000     0.9621350000
Al      2.1736070000    -4.2393630000    -0.5457450000
Al      6.5454440000    -2.1476100000    -0.9729280000
Al      4.0059340000    -5.4274970000     1.0180800000
Al     -5.3979130000    -4.1094030000    -0.8753870000
Al     -6.5738560000    -1.3322120000     0.5040720000
Al     -2.7596700000     5.9649930000     0.5718610000
Al      1.5392140000     4.9277210000    -0.1705280000
Al      4.6829860000     4.7367480000     0.4911960000
C      -1.2879750000     3.2466610000     3.1410980000
H      -0.7781030000     4.0838900000     3.6265320000
H      -2.3496360000     3.3308740000     3.3824720000
H      -0.9176610000     2.3261920000     3.6020550000
C       2.8027730000     1.6935440000     2.5729710000
H       3.7836980000     1.2457820000     2.3880330000
H       2.9152720000     2.4191090000     3.3800920000
H       2.1479030000     0.8908550000     2.9240980000
C      -3.2009610000     0.3388120000     2.3807220000
H      -2.4560690000    -0.3697500000     2.7510920000
H      -3.2168110000     1.1861490000     3.0696670000
H      -4.1793860000    -0.1430130000     2.4421550000
C      -0.4636850000     1.1898610000    -2.7062120000
H      -0.5122630000     2.2420920000    -2.9922690000
H       0.2949310000     0.7084850000    -3.3295760000
H      -1.4282820000     0.7452920000    -2.9715050000
C       2.7095730000    -0.6895450000    -2.6292240000
H       2.6922860000     0.0825380000    -3.4004230000
H       3.5664760000    -1.3376110000    -2.8322310000
H       1.8126940000    -1.3045770000    -2.7444530000
C       4.3087710000    -2.0731730000     3.0119860000
H       3.5536790000    -2.6219370000     3.5794980000
H       5.2804920000    -2.5115020000     3.2578790000
H       4.3138800000    -1.0436750000     3.3805090000
C       0.3311340000    -1.4898620000     2.7033220000
H       1.1046200000    -1.7908100000     3.4144010000
H       0.0596170000    -0.4537540000     2.9274320000
H      -0.5522150000    -2.1052600000     2.9021840000
C      -1.3699930000    -2.2653290000    -2.8330380000
H      -1.2684150000    -3.3517890000    -2.8981430000
H      -2.1906730000    -1.9703120000    -3.4901410000
H      -0.4598210000    -1.8230210000    -3.2485360000
C      -4.9004630000    -0.8541200000    -3.1229280000
H      -4.4070810000    -1.6488040000    -3.6805670000
H      -5.9756510000    -0.9315620000    -3.3020610000
H      -4.5706820000     0.1013900000    -3.5432680000
C       3.4790020000     2.8460670000    -3.1238780000
H       3.4387560000     3.8729710000    -3.4944350000
H       4.1049600000     2.2668830000    -3.8077180000
H       2.4655540000     2.4391060000    -3.1782800000
C       5.9728730000     3.6826000000    -1.0358080000
H       6.4957320000     2.7750410000    -1.3701570000
H       6.1065040000     4.4104800000    -1.8382110000
H       6.6331180000     3.9977920000    -0.2152120000
C       7.0387750000     0.0211620000    -1.7023140000
H       6.4568200000     0.3587150000    -2.5665040000
H       7.7773810000     0.7979500000    -1.4696340000
H       7.7008340000    -0.7536360000    -2.1187530000
C       6.7261520000     1.1034610000     1.4889670000
H       7.6628790000     0.5691630000     1.6738240000
H       6.9799660000     2.1567600000     1.3498390000
H       6.1322190000     1.0294720000     2.4035020000
C       5.4735640000    -6.1954180000    -0.0311000000
H       6.3827750000    -5.5916110000     0.0529760000
H       5.7312980000    -7.2100410000     0.2825900000
H       5.2155200000    -6.2341520000    -1.0940080000
C       3.7518080000    -5.6303690000     2.9467350000
H       3.6820750000    -6.6838720000     3.2306430000
H       4.5741770000    -5.1921440000     3.5181620000
H       2.8303970000    -5.1389770000     3.2730800000
C       2.0857070000    -6.1963580000     0.2040300000
H       1.3678580000    -6.2398330000     1.0280850000
H       1.5544450000    -6.5089410000    -0.7030070000
H       2.7449600000    -7.0663890000     0.3431210000
C       2.2256260000    -4.1716610000    -2.4961000000
H       3.0397940000    -3.5591580000    -2.8840350000
H       2.3498380000    -5.1781040000    -2.9067760000
H       1.2917690000    -3.7669260000    -2.8964870000
C      -0.8992260000    -5.0462740000     2.2525670000
H      -0.9910510000    -6.1370370000     2.2555540000
H       0.0284930000    -4.8009640000     2.7808270000
H      -1.7129930000    -4.6547360000     2.8676310000
C      -1.0185950000    -5.5851900000    -1.1144670000
H      -0.2910740000    -5.4521400000    -1.9216470000
H      -0.9648010000    -6.6301620000    -0.7953080000
H      -2.0054310000    -5.4350650000    -1.5668280000
C      -4.1850390000    -5.1581300000     0.5917120000
H      -4.2214570000    -5.8820210000    -0.2343220000
H      -3.2032870000    -5.4016630000     1.0205930000
H      -4.9119750000    -5.4848880000     1.3379950000
C      -3.7823080000    -2.9318390000     2.8893200000
H      -4.5352000000    -2.2156070000     3.2083060000
H      -4.0328440000    -3.8967020000     3.3407960000
H      -2.8269060000    -2.6118760000     3.3093170000
C      -4.6093900000    -4.2998210000    -2.6509490000
H      -4.4880930000    -5.3598330000    -2.8933580000
H      -5.2351290000    -3.8581540000    -3.4299850000
H      -3.6200390000    -3.8377990000    -2.7203570000
C      -7.1541320000    -4.7543760000    -0.3113780000
H      -7.9406310000    -4.5281990000    -1.0321290000
H      -7.1069150000    -5.8419230000    -0.2001350000
H      -7.4648880000    -4.3475310000     0.6559400000
C      -6.5721930000     2.6399450000    -1.5852420000
H      -7.3280180000     1.9432820000    -1.9630100000
H      -7.0771480000     3.5929980000    -1.4081880000
H      -5.8566260000     2.7914950000    -2.4013680000
C      -6.4788300000     2.2408950000     1.8337220000
H      -6.6461050000     3.3051660000     2.0211170000
H      -7.4416900000     1.7392470000     1.9795250000
H      -5.8048390000     1.8728090000     2.6134860000
C      -4.6802080000     5.2411970000    -0.2884020000
H      -5.2096080000     5.0924890000    -1.2369670000
H      -5.3198930000     4.8442750000     0.5049470000
H      -4.7541930000     6.3354090000    -0.1972950000
C      -2.9943130000     3.6448090000    -2.7354870000
H      -3.7719590000     4.1887160000    -3.2790960000
H      -2.0342620000     4.0924070000    -3.0060950000
H      -2.9943530000     2.6175660000    -3.1067260000
C      -3.1771140000     6.2551260000     2.4609950000
H      -3.7647300000     7.1656910000     2.6043810000
H      -3.7487160000     5.4207930000     2.8762000000
H      -2.2702830000     6.3571660000     3.0641440000
C      -2.0290330000     7.3260230000    -0.6362930000
H      -2.5421720000     8.2867580000    -0.5456170000
H      -0.9678040000     7.5067290000    -0.4365730000
H      -2.1083550000     7.0061180000    -1.6800980000
C       1.7863700000     6.4731860000     1.0064870000
H       0.8220490000     6.6599300000     1.4944730000
H       2.5057650000     6.3146080000     1.8165570000
H       2.0681590000     7.3870290000     0.4822260000
C       0.9348830000     4.9876820000    -2.0205280000
H      -0.0517190000     5.4614100000    -2.0462230000
H       1.5926970000     5.5649660000    -2.6744090000
H       0.8301480000     3.9884690000    -2.4494440000
C       4.7098560000     6.4645660000    -0.4172090000
H       4.3998680000     7.2814040000     0.2352510000
H       5.7232500000     6.6841330000    -0.7641720000
H       4.0604470000     6.4830640000    -1.2992010000
C       5.1919670000     4.3225590000     2.3213340000
H       5.1735590000     3.2533860000     2.5368190000
H       6.1987560000     4.6879460000     2.5403350000
H       4.5113720000     4.8115020000     3.0246260000
C       8.0805730000    -2.6836890000     0.1140100000
H       8.9013340000    -3.0783910000    -0.4891360000
H       8.4697550000    -1.8469140000     0.7009670000
H       7.7981800000    -3.4651270000     0.8263310000
C       5.9378180000    -3.0928120000    -2.5656690000
H       5.2432750000    -3.8876280000    -2.2792780000
H       5.4342900000    -2.4601820000    -3.2992970000
H       6.7857180000    -3.5695070000    -3.0646000000
C      -7.9860010000    -1.6717070000    -0.8193020000
H      -7.6255190000    -2.0807850000    -1.7691400000
H      -8.7659350000    -2.3411530000    -0.4528520000
H      -8.4580230000    -0.7118030000    -1.0565140000
C      -6.9171160000    -1.4772490000     2.4197220000
H      -7.9566980000    -1.1779750000     2.5856210000
H      -6.8168140000    -2.5006870000     2.7903460000
H      -6.2901850000    -0.8298750000     3.0353040000
187
n16m7_γ_2o4_phf E(M06-2X) = -8258.946999
O       2.9955640000     3.9012360000    -0.0088320000
Al      4.1128490000     3.0031940000    -1.2422980000
O       4.2583670000     1.3555880000    -0.5270860000
O       5.2657830000    -1.1337490000     0.0657550000
Al      5.9076010000     0.5542120000    -0.1528940000
Al     -3.5369490000     3.5667130000    -0.8482340000
O       0.5811010000     3.7058080000     0.7899270000
O      -4.0301400000     2.0486700000    -0.0133400000
O      -2.1714640000     4.2815450000     0.1226750000
Al     -1.1140700000     3.2991410000     1.1581610000
Al     -5.8304480000     1.5990770000     0.1358900000
Al      1.9836800000     2.6172040000     0.9382210000
Al     -2.8522360000     0.8172560000     0.5830510000
O       1.5780120000     1.4163150000    -0.3383770000
O      -2.8581800000    -0.5479490000    -0.6480360000
O      -1.2759530000     1.6756540000     0.3409420000
O      -5.5937730000    -0.2025250000    -0.0504850000
Al     -0.0982390000     0.9875230000    -0.8318300000
Al     -4.4959980000    -1.0413080000    -1.1738110000
Al      2.8711760000     0.2278720000    -0.8003540000
Al     -1.5009200000    -1.6989310000    -0.9947050000
Al      4.0470190000    -1.8073200000     1.1827510000
Al     -0.5005610000    -4.3057050000     0.4463580000
O       2.6064240000    -0.9871610000     0.5259180000
O      -1.8241800000    -3.0101090000     0.2117300000
O       4.1054860000    -3.4069370000     0.1762650000
O      -0.1088240000    -0.7664220000    -0.3495580000
O      -4.7890210000    -2.6175100000    -0.1255050000
O       1.0409010000    -3.2704670000     0.2735410000
Al      0.9350510000    -1.5603170000     0.8792080000
Al     -3.4249420000    -3.3306660000     0.9825270000
Al      2.4615780000    -4.0218980000    -0.5375720000
Al      5.8099990000    -2.7072180000    -0.6911290000
Al      4.5279340000    -5.2025900000     0.7090240000
Al     -5.1463610000    -4.3514400000    -0.8436940000
Al     -6.4601900000    -1.6654790000     0.5955790000
Al     -3.0029100000     5.8856880000     0.3758580000
Al      1.3220860000     5.0093270000    -0.2568790000
Al      4.4603930000     4.9708180000     0.5837140000
C      -1.5152820000     3.3098740000     3.0652750000
H      -1.1406730000     4.2304620000     3.5217960000
H      -2.5876940000     3.2622770000     3.2686890000
H      -1.0432200000     2.4709610000     3.5851260000
C       2.6400990000     1.8668230000     2.5963160000
H       3.6344410000     1.4391910000     2.4362220000
H       2.7171770000     2.5945780000     3.4050960000
H       1.9876470000     1.0547450000     2.9305820000
C      -3.1726720000     0.1809650000     2.3907120000
H      -2.4601770000    -0.5886690000     2.6953470000
H      -3.1039150000     0.9935660000     3.1168460000
H      -4.1759870000    -0.2433000000     2.4739190000
C      -0.5300230000     1.2465950000    -2.7117640000
H      -0.7162690000     2.2973220000    -2.9424360000
H       0.2825230000     0.9021120000    -3.3575240000
H      -1.4305390000     0.6949130000    -3.0004750000
C       2.6892180000    -0.5956590000    -2.5492870000
H       2.8471690000     0.1012400000    -3.3750240000
H       3.4085010000    -1.4089060000    -2.6661490000
H       1.6949510000    -1.0366780000    -2.6681940000
C       4.1939720000    -1.9733490000     3.1030510000
H       3.3995780000    -2.6034530000     3.5116770000
H       5.1476630000    -2.4118910000     3.4035350000
H       4.1068570000    -0.9925050000     3.5777750000
C       0.3284860000    -1.3517930000     2.7156570000
H       1.1159250000    -1.5362020000     3.4505020000
H      -0.0522710000    -0.3399070000     2.8859290000
H      -0.4913010000    -2.0426940000     2.9331050000
C      -1.2664320000    -2.2961220000    -2.8361890000
H      -1.0511960000    -3.3663420000    -2.8933560000
H      -2.1291490000    -2.1001470000    -3.4757770000
H      -0.4204500000    -1.7645370000    -3.2815510000
C      -4.9073170000    -1.0593430000    -3.0646920000
H      -4.3329610000    -1.7741270000    -3.6521990000
H      -5.9685610000    -1.2649040000    -3.2242840000
H      -4.7082900000    -0.0612090000    -3.4678540000
C       3.5724800000     3.0669710000    -3.1021470000
H       3.4399500000     4.0918560000    -3.4556760000
H       4.3258490000     2.5871020000    -3.7331450000
H       2.6274730000     2.5407420000    -3.2615380000
C       5.8576410000     4.0045290000    -0.8462210000
H       6.4135130000     3.1058400000    -1.1472700000
H       6.0128750000     4.7354720000    -1.6418070000
H       6.4728930000     4.3292580000     0.0051700000
C       6.9917860000     0.5043790000    -1.8010370000
H       6.3644290000     0.3059440000    -2.6771970000
H       7.5724960000     1.4059070000    -2.0119100000
H       7.7190190000    -0.3144040000    -1.7467970000
C       6.6209160000     1.2474680000     1.5424250000
H       7.5439780000     0.7146460000     1.7923760000
H       6.8693360000     2.3118720000     1.5077590000
H       5.9370200000     1.1044640000     2.3852230000
C       5.9292560000    -2.8791310000    -2.6294210000
H       5.2834280000    -2.2129550000    -3.2015550000
H       6.9608560000    -2.6496750000    -2.9144570000
H       5.7315480000    -3.9049180000    -2.9496110000
C       7.2161440000    -3.3502960000     0.5271330000
H       7.5411290000    -4.3862610000     0.4243500000
H       8.0961670000    -2.7244230000     0.3352200000
H       6.9567180000    -3.1813440000     1.5777000000
C       5.3953240000    -6.0574660000    -0.8313430000
H       6.4081850000    -5.7233880000    -1.0583860000
H       5.4480770000    -7.1357530000    -0.6494090000
H       4.7940130000    -5.9246270000    -1.7374210000
C       4.9157780000    -5.3944590000     2.6074270000
H       4.9453660000    -6.4555920000     2.8702920000
H       5.8836140000    -4.9667580000     2.8769410000
H       4.1569620000    -4.9234730000     3.2360600000
C       2.4714680000    -5.8451810000     0.4932240000
H       1.9462720000    -5.7108550000     1.4414370000
H       1.7262070000    -6.1688080000    -0.2467270000
H       3.0396270000    -6.7809600000     0.5883040000
C       2.4441490000    -4.1232780000    -2.4791330000
H       3.3612880000    -3.7446500000    -2.9325060000
H       2.3280930000    -5.1637030000    -2.7965180000
H       1.6081760000    -3.5561710000    -2.8964090000
C      -0.5666750000    -5.0126850000     2.2893840000
H      -0.3525640000    -6.0862850000     2.2871590000
H       0.2013850000    -4.5312540000     2.9042330000
H      -1.5114740000    -4.8831610000     2.8220940000
C      -0.6585000000    -5.5492780000    -1.0831740000
H       0.0600110000    -5.3898540000    -1.8924850000
H      -0.5731020000    -6.5943460000    -0.7703180000
H      -1.6505720000    -5.4315540000    -1.5336870000
C      -3.8364030000    -5.3415310000     0.5830180000
H      -3.8533820000    -6.0495810000    -0.2574030000
H      -2.8327070000    -5.5403660000     0.9808380000
H      -4.5258510000    -5.7244850000     1.3381680000
C      -3.5716900000    -3.1204400000     2.9121780000
H      -4.2718820000    -2.3529180000     3.2310520000
H      -3.8997940000    -4.0697340000     3.3465850000
H      -2.6007440000    -2.8795780000     3.3496600000
C      -4.3851080000    -4.4735070000    -2.6368250000
H      -4.2234180000    -5.5225200000    -2.9022770000
H      -5.0443500000    -4.0449530000    -3.3951800000
H      -3.4182020000    -3.9680520000    -2.7173190000
C      -6.8417580000    -5.1158710000    -0.2451310000
H      -7.6605510000    -4.9295460000    -0.9407970000
H      -6.7228400000    -6.1997240000    -0.1528380000
H      -7.1511990000    -4.7436390000     0.7365410000
C      -7.8735810000    -2.0894540000    -0.7016060000
H      -8.6024700000    -2.8067320000    -0.3208160000
H      -8.4094770000    -1.1601330000    -0.9242590000
H      -7.5103310000    -2.4727070000    -1.6609540000
C      -6.7535470000    -1.8462790000     2.5163380000
H      -6.5542040000    -2.8565010000     2.8827430000
H      -6.1754550000    -1.1464120000     3.1222490000
H      -7.8125030000    -1.6416920000     2.7019790000
C      -6.7587880000     2.3006810000    -1.4618220000
H      -7.4859330000     1.5573520000    -1.8055200000
H      -7.3127680000     3.2225760000    -1.2671250000
H      -6.0880550000     2.4897880000    -2.3072970000
C      -6.5146530000     1.9365450000     1.9496640000
H      -6.7786720000     2.9855980000     2.1104560000
H      -7.4154780000     1.3484770000     2.1557210000
H      -5.7737430000     1.6657520000     2.7080430000
C      -4.9406200000     5.0212750000    -0.3043620000
H      -5.5242710000     4.8010740000    -1.2058730000
H      -5.5025500000     4.6308040000     0.5493220000
H      -5.0658710000     6.1133700000    -0.2568650000
C      -3.3055050000     3.4236840000    -2.7823480000
H      -4.1671700000     3.8544390000    -3.3000530000
H      -2.4178310000     3.9612390000    -3.1262210000
H      -3.2096650000     2.3871330000    -3.1134580000
C      -3.3052080000     6.3210390000     2.2590580000
H      -3.9595860000     7.1906880000     2.3625630000
H      -3.7661760000     5.4897450000     2.7983930000
H      -2.3694090000     6.5611280000     2.7722210000
C      -2.4094700000     7.1707570000    -0.9809990000
H      -2.9780050000     8.1037290000    -0.9501750000
H      -1.3545040000     7.4304730000    -0.8461160000
H      -2.5103940000     6.7547320000    -1.9882520000
C       1.4037480000     6.6260770000     0.8433950000
H       0.3957340000     6.7927000000     1.2429740000
H       2.0623900000     6.5366130000     1.7131550000
H       1.6896500000     7.5249200000     0.2961480000
C       0.7680530000     4.9191180000    -2.1228460000
H      -0.2944980000     5.1786870000    -2.1808590000
H       1.3117420000     5.6097620000    -2.7716040000
H       0.8829170000     3.9138540000    -2.5344510000
C       4.4493990000     6.7276030000    -0.2712250000
H       4.0564180000     7.5107450000     0.3777130000
H       5.4716490000     7.0046090000    -0.5440120000
H       3.8599020000     6.7376700000    -1.1945240000
C       4.8843230000     4.5413630000     2.4345270000
H       5.0173560000     3.4697770000     2.5966940000
H       5.8073340000     5.0397680000     2.7426860000
H       4.0938660000     4.8816400000     3.1097640000
178
n16m6_α_o3_anion_phf E(M06-2X) = -7936.818789
Al      4.2087700000     3.4385690000    -1.1046390000
Al      6.8898940000    -0.9858210000     0.1345410000
Al      5.5215120000     1.2493550000     0.7577750000
Al      1.5489100000     2.9360440000     0.4142350000
Al      4.1407550000    -4.6493310000     1.7987180000
Al      0.9982330000    -1.6253110000     0.2006190000
Al      3.0204470000    -3.9244160000    -0.5157760000
Al     -2.3270460000     1.0492940000     0.6305830000
Al      0.0373850000     0.9262900000    -1.6063250000
Al     -3.9479020000    -1.5553830000     1.0427610000
Al     -1.7546790000    -1.4400210000    -1.2282320000
Al      3.8267110000    -1.4084730000     1.4069600000
Al     -5.1222080000    -4.0920460000    -0.6990430000
Al      2.9655690000     0.5518910000    -0.9319470000
Al      0.1340320000    -3.8356360000    -1.8024170000
Al     -1.3718180000     3.5445930000    -0.8685030000
Al      1.5477190000     5.4377580000    -0.6723510000
Al     -1.0466510000     5.1005450000     1.3226590000
Al     -4.0571240000     3.6139340000     0.8746080000
Al     -2.4980630000    -4.2520720000    -0.0659760000
Al     -5.3230410000     0.9471100000    -0.3578490000
Al     -7.0759340000    -0.4937910000     1.0767270000
O       5.2749870000    -0.5451480000     0.8329920000
O       1.4070880000    -3.1694720000    -0.6533770000
O       1.4786020000     1.5930710000    -0.7806570000
O      -5.3831360000    -0.6840320000     0.4384660000
O      -3.8897860000    -3.1375530000     0.2315050000
O       2.5688600000    -0.7243530000     0.2937390000
O      -0.0849350000    -0.7469150000    -0.9621810000
O       4.2003620000     1.7249950000    -0.3614160000
O      -1.3872320000    -3.1779130000    -0.9790330000
O       0.1719580000     4.1906060000     0.0225440000
O      -2.6293710000    -0.6739400000     0.1600070000
O       3.8881320000    -3.1058770000     0.8463610000
O      -1.2830930000     1.7601950000    -0.6895880000
O      -3.9542130000     1.8156970000     0.4146140000
O       2.7046900000     4.0830090000    -0.3237670000
O      -2.3144110000     4.0251890000     0.5645040000
C       0.0315510000     1.2225760000    -3.5328220000
H       0.6361910000     2.0999810000    -3.7833990000
H      -0.9727160000     1.3855690000    -3.9288600000
H       0.4653330000     0.3717880000    -4.0648620000
C      -1.6550300000     1.2255980000     2.4499540000
H      -2.4480020000     0.9587330000     3.1544430000
H      -1.3480080000     2.2479830000     2.6805440000
H      -0.8135880000     0.5596550000     2.6468610000
C       1.8540730000     2.3592220000     2.2428090000
H       1.0102640000     1.8446170000     2.7027410000
H       2.1416270000     3.1936460000     2.8865010000
H       2.6949970000     1.6577890000     2.2287060000
C      -4.4531840000     3.8225150000     2.7907680000
H      -5.4656580000     3.4847390000     3.0335100000
H      -4.3767960000     4.8653660000     3.1151960000
H      -3.7589280000     3.2368730000     3.4008140000
C      -5.1863580000     4.5102830000    -0.4877240000
H      -5.3677060000     3.8952240000    -1.3763610000
H      -4.6730410000     5.4136240000    -0.8346660000
H      -6.1616790000     4.8263450000    -0.1065240000
C       3.1827370000    -0.3005860000    -2.6724970000
H       2.4191830000    -1.0714220000    -2.8289950000
H       4.1521940000    -0.8077970000    -2.7134730000
H       3.1369470000     0.3971490000    -3.5106930000
C      -6.2563190000    -5.1185770000     0.5275730000
H      -6.9573450000    -5.7750990000     0.0063070000
H      -6.8498490000    -4.4493490000     1.1588870000
H      -5.6527560000    -5.7367390000     1.1987140000
C       0.2447530000    -1.9702820000     1.9716500000
H       0.6133450000    -2.9271020000     2.3555340000
H      -0.8474120000    -2.0357720000     1.9442620000
H       0.5098770000    -1.2030340000     2.7024640000
C      -1.6663730000    -5.1199840000     1.4725550000
H      -1.8874870000    -6.1884670000     1.5304300000
H      -2.0027300000    -4.6588740000     2.4056560000
H      -0.5796840000    -5.0036640000     1.4303160000
C       5.5606610000     2.1990580000     2.4645430000
H       4.8998980000     3.0695910000     2.4517390000
H       6.5664250000     2.5483620000     2.7128650000
H       5.2288370000     1.5477110000     3.2782080000
C       3.5283450000    -1.2235350000     3.3275420000
H       4.4295030000    -1.4934220000     3.8871710000
H       2.7159490000    -1.8612050000     3.6821340000
H       3.2774560000    -0.1932840000     3.5946330000
C       0.3460630000    -3.0034120000    -3.5748650000
H       0.3289770000    -1.9110520000    -3.5286180000
H      -0.4369690000    -3.3140150000    -4.2731480000
H       1.3083660000    -3.2888830000    -4.0127260000
C      -7.1688250000     1.6102230000     0.3992030000
H      -7.7597200000     1.5980650000     1.3263140000
H      -7.8797500000     1.6513850000    -0.4279790000
H      -6.7276710000     2.6140250000     0.4672610000
C      -2.5879530000    -0.9559600000    -2.9200710000
H      -2.8014910000     0.1140050000    -2.9799780000
H      -3.5487120000    -1.4729010000    -3.0097900000
H      -1.9778820000    -1.2280880000    -3.7836840000
C       3.8684700000    -4.1974340000    -2.2515730000
H       3.2391710000    -4.8463050000    -2.8704250000
H       4.8450850000    -4.6805710000    -2.1636740000
H       4.0009280000    -3.2615520000    -2.7995310000
C      -3.4790630000    -5.4679200000    -1.4377350000
H      -4.4550430000    -5.9489010000    -1.6012170000
H      -2.8764480000    -6.3387770000    -1.1508140000
H      -3.1392320000    -5.1527060000    -2.4277910000
C      -3.7900720000    -1.6453530000     2.9869550000
H      -4.1488730000    -0.7340970000     3.4709340000
H      -2.7567010000    -1.8040650000     3.3067160000
H      -4.3859440000    -2.4765620000     3.3756810000
C       3.9010130000     3.2629640000    -3.0453980000
H       3.9361690000     4.2372480000    -3.5425760000
H       2.9146430000     2.8352910000    -3.2538720000
H       4.6440420000     2.6204540000    -3.5279260000
C      -5.4015130000     1.1121500000    -2.3046690000
H      -6.2997220000     1.6619410000    -2.6000040000
H      -5.4274640000     0.1439970000    -2.8094840000
H      -4.5405250000     1.6618360000    -2.6937440000
C      -5.7764390000    -3.2030880000    -2.3155680000
H      -5.0912950000    -3.2962450000    -3.1616450000
H      -5.9004430000    -2.1355420000    -2.1065980000
H      -6.7501240000    -3.5896350000    -2.6262100000
C      -7.1705860000    -0.5384780000     3.0342880000
H      -6.8877620000    -1.5172920000     3.4318820000
H      -8.1825920000    -0.3241320000     3.3892260000
H      -6.4974820000     0.1975540000     3.4830070000
C      -8.3782930000    -1.3845760000    -0.0899790000
H      -8.2050230000    -1.1185230000    -1.1370880000
H      -9.4100240000    -1.1197080000     0.1559840000
H      -8.2971780000    -2.4740250000    -0.0188710000
C      -1.8123430000     4.2318610000    -2.6245690000
H      -1.9083230000     5.3198210000    -2.6047570000
H      -2.7797330000     3.8198600000    -2.9284550000
H      -1.0837310000     3.9699820000    -3.3925470000
C      -1.3999160000     6.9004300000     0.6080170000
H      -2.4766400000     7.0909490000     0.6762090000
H      -0.8852550000     7.6953180000     1.1497970000
H      -1.1337200000     7.0001860000    -0.4507330000
C      -0.5994980000     4.8016780000     3.2025790000
H      -0.0516310000     5.6584800000     3.6039620000
H      -1.5300990000     4.7130760000     3.7732320000
H      -0.0110830000     3.9063750000     3.4014300000
C       1.2634570000     5.7595020000    -2.5828790000
H       0.3741640000     6.3597400000    -2.7897120000
H       2.1223740000     6.2961260000    -2.9980320000
H       1.1726660000     4.8220680000    -3.1387630000
C       1.8534130000     6.8634600000     0.6431680000
H       1.3439420000     7.7986060000     0.4069890000
H       1.5665440000     6.5769570000     1.6607440000
H       2.9297590000     7.0640730000     0.6703750000
C       5.8326410000     4.3776250000    -0.4820750000
H       6.7154140000     4.1188620000    -1.0735240000
H       5.6739370000     5.4541770000    -0.6090780000
H       6.0779590000     4.2259950000     0.5732510000
C       7.2875010000     1.1992600000    -0.3306350000
H       7.0135080000     1.4383070000    -1.3618330000
H       7.6474460000     2.1267340000     0.1314240000
H       8.2271070000     0.6323780000    -0.4019420000
C       2.7464470000    -5.7479250000     0.4950400000
H       1.7407650000    -5.7109960000     0.9219470000
H       2.6621220000    -6.2401840000    -0.4809650000
H       3.2840980000    -6.5216170000     1.0609270000
C       0.0638610000    -5.8122560000    -1.7343780000
H       0.9973620000    -6.2472280000    -2.1065580000
H      -0.1165470000    -6.2424530000    -0.7445100000
H      -0.7220980000    -6.1767330000    -2.4039220000
C       6.8007510000    -1.8122280000    -1.6355870000
H       6.0604460000    -2.6178010000    -1.6351830000
H       6.5034120000    -1.1002330000    -2.4098160000
H       7.7576270000    -2.2479920000    -1.9332270000
C       8.1536440000    -1.5072580000     1.5388550000
H       7.8909770000    -2.4824320000     1.9587760000
H       9.1803620000    -1.5804360000     1.1712440000
H       8.1440440000    -0.7876550000     2.3628140000
C       5.9537160000    -5.3421100000     1.5037870000
H       6.6864800000    -4.8161640000     2.1222330000
H       6.0344920000    -6.4051290000     1.7469360000
H       6.2617450000    -5.2162560000     0.4612360000
C       3.2452230000    -4.7247940000     3.5392630000
H       3.2018400000    -5.7568130000     3.8999430000
H       3.7723000000    -4.1367370000     4.2947240000
H       2.2194850000    -4.3494210000     3.4914160000
178
n16m6_α_o4a_anion_phf E(M06-2X) = -7936.823005
Al      3.9375220000     3.7157700000    -1.2073880000
Al      6.1988560000    -1.6336970000     0.1778840000
Al      5.5926130000     1.6323260000     0.5057330000
Al      1.3597280000     3.0839200000     0.3976730000
Al      4.8900010000    -4.1881650000     1.6716890000
Al      1.0625600000    -1.4732340000     0.2738960000
Al      3.3595680000    -3.5885390000    -0.4340710000
Al     -2.3791830000     0.9047280000     0.7231720000
Al     -0.0849020000     0.9607980000    -1.5641400000
Al     -3.9268450000    -1.7547560000     1.0032740000
Al     -1.6633990000    -1.5948160000    -1.1408000000
Al      3.8706070000    -0.9344070000     1.4501210000
Al     -4.7772860000    -4.4341410000    -0.7257310000
Al      2.8854230000     0.7953570000    -0.9561740000
Al      0.4471300000    -3.8382010000    -1.5902780000
Al     -1.6563560000     3.4768360000    -0.7629290000
Al      1.1476300000     5.5366410000    -0.7713230000
Al     -1.3086670000     5.0489270000     1.4087420000
Al     -4.2371980000     3.3508450000     1.1169600000
Al     -2.2054870000    -4.3737800000     0.1203350000
Al     -5.2831760000     0.7053500000    -0.4166600000
Al     -7.1115070000    -0.9116380000     0.7157160000
O       5.2843800000    -0.1630360000     0.7078720000
O       1.6966830000    -2.9723460000    -0.5246560000
O       1.3271510000     1.7223040000    -0.7803810000
O      -5.3523130000    -0.9774090000     0.2690290000
O      -3.6872120000    -3.3389310000     0.2291340000
O       2.5633820000    -0.4684140000     0.3340400000
O      -0.0723680000    -0.7224110000    -0.9192460000
O       4.0620440000     2.0251100000    -0.4428170000
O      -1.0896840000    -3.2605850000    -0.7442820000
O      -0.1147410000     4.2344230000     0.0356560000
O      -2.5962850000    -0.8156400000     0.2011690000
O       4.4814930000    -2.5869420000     0.7015950000
O      -1.4270210000     1.7031300000    -0.6094380000
O      -4.0535580000     1.5838180000     0.5589960000
O       2.4071810000     4.2865740000    -0.3994410000
O      -2.5377080000     3.8765010000     0.7351650000
C      -0.2358720000     1.2390150000    -3.4884420000
H       0.4053070000     2.0655730000    -3.8097970000
H      -1.2595460000     1.4844020000    -3.7824970000
H       0.0686380000     0.3524760000    -4.0507440000
C      -1.6483430000     1.0814640000     2.5177830000
H      -2.3494020000     0.6686320000     3.2483900000
H      -1.4799210000     2.1277690000     2.7792320000
H      -0.7067230000     0.5444290000     2.6350370000
C       1.7491060000     2.5550930000     2.2236910000
H       1.0024300000     1.9036150000     2.6784220000
H       1.8933360000     3.4193450000     2.8752980000
H       2.6999470000     2.0121700000     2.1976010000
C      -4.5470110000     3.4488820000     3.0568410000
H      -5.4977740000     2.9840670000     3.3363060000
H      -4.5783490000     4.4835660000     3.4126540000
H      -3.7567510000     2.9345850000     3.6115710000
C      -5.4552050000     4.2839610000    -0.1395720000
H      -5.5674950000     3.7777440000    -1.1044820000
H      -5.0252180000     5.2680320000    -0.3566100000
H      -6.4594600000     4.4566590000     0.2571710000
C       3.0387730000    -0.1012630000    -2.6864280000
H       2.5306640000    -1.0721630000    -2.6895630000
H       4.0867640000    -0.2756950000    -2.9442760000
H       2.6117780000     0.4976680000    -3.4949130000
C      -5.9185180000    -5.4624850000     0.4923440000
H      -6.4987460000    -6.2335130000    -0.0204080000
H      -6.6342290000    -4.8045170000     0.9966920000
H      -5.3285120000    -5.9492730000     1.2743900000
C       0.3439890000    -1.8852040000     2.0473280000
H       0.6659880000    -2.8847460000     2.3588610000
H      -0.7505740000    -1.8915290000     2.0421110000
H       0.6592980000    -1.1830090000     2.8217940000
C      -1.5053730000    -5.1216200000     1.7796580000
H      -1.9834110000    -6.0696980000     2.0383650000
H      -1.6787750000    -4.4276730000     2.6073150000
H      -0.4275460000    -5.2950920000     1.7248420000
C       5.4840950000     2.4929720000     2.2843560000
H       4.8476350000     3.3827870000     2.2622150000
H       6.4710160000     2.8054620000     2.6386610000
H       5.0684080000     1.8206460000     3.0430150000
C       3.5349800000    -0.8947070000     3.3578310000
H       4.4713130000    -0.9259380000     3.9197060000
H       2.9079710000    -1.7182140000     3.7018860000
H       3.0231680000     0.0376270000     3.6124600000
C       0.5532900000    -3.0925760000    -3.4085120000
H       0.3616700000    -2.0157110000    -3.4396340000
H      -0.1558430000    -3.5711330000    -4.0903980000
H       1.5558790000    -3.2501230000    -3.8202050000
C      -7.2409030000     1.2226750000     0.1106630000
H      -8.0265170000     1.0409820000     0.8592440000
H      -7.7623980000     1.3528240000    -0.8400630000
H      -6.9054230000     2.2185520000     0.4257720000
C      -2.5549680000    -1.4656020000    -2.8672050000
H      -2.3184540000    -0.5560660000    -3.4225120000
H      -3.6389970000    -1.4898860000    -2.7314810000
H      -2.2749700000    -2.3142990000    -3.4966590000
C       4.1081300000    -4.0799230000    -2.1587890000
H       3.5086450000    -4.8769280000    -2.6098190000
H       5.1357210000    -4.4410660000    -2.0847180000
H       4.0984150000    -3.2363520000    -2.8530130000
C      -2.9805570000    -5.7110620000    -1.2671440000
H      -3.9012560000    -6.2844850000    -1.4528050000
H      -2.3222350000    -6.5134250000    -0.9103460000
H      -2.6160700000    -5.4103990000    -2.2531100000
C      -3.8920350000    -1.7788860000     2.9543700000
H      -4.2761940000    -0.8474990000     3.3783760000
H      -2.8795230000    -1.9243190000     3.3415260000
H      -4.5118680000    -2.5931160000     3.3406990000
C       3.5549290000     3.4622030000    -3.1318530000
H       3.5007440000     4.4179100000    -3.6623780000
H       2.5921900000     2.9621420000    -3.2839750000
H       4.3192610000     2.8535470000    -3.6254210000
C      -5.0368550000     0.9672910000    -2.3357040000
H      -5.5053730000     1.9006060000    -2.6614350000
H      -5.4710520000     0.1570690000    -2.9274170000
H      -3.9745460000     1.0283050000    -2.5901420000
C      -5.3934370000    -3.7184440000    -2.4379590000
H      -4.6026790000    -3.6715430000    -3.1896730000
H      -5.7654650000    -2.6990810000    -2.2901720000
H      -6.2174070000    -4.3101160000    -2.8447530000
C      -7.3949330000    -1.0435170000     2.6510380000
H      -7.1112940000    -2.0291210000     3.0317170000
H      -8.4428990000    -0.8832790000     2.9187980000
H      -6.7951330000    -0.3065440000     3.1925170000
C      -8.2375450000    -1.8196100000    -0.6083270000
H      -8.0175180000    -1.4681980000    -1.6205880000
H      -9.3035350000    -1.6619480000    -0.4246130000
H      -8.0627840000    -2.9004890000    -0.6004120000
C      -2.2731850000     4.1299920000    -2.4791440000
H      -2.4916740000     5.1996150000    -2.4362810000
H      -3.2033390000     3.6102840000    -2.7310530000
H      -1.5656330000     3.9612270000    -3.2918570000
C      -1.8477170000     6.8182760000     0.7369370000
H      -2.9230340000     6.9384440000     0.9087630000
H      -1.3369050000     7.6486420000     1.2266980000
H      -1.6902520000     6.9277200000    -0.3423270000
C      -0.7032250000     4.8069860000     3.2522150000
H       0.1014470000     5.5083700000     3.4911760000
H      -1.5412930000     5.0427600000     3.9169190000
H      -0.3557720000     3.8061060000     3.5051330000
C       0.7551810000     5.7271030000    -2.6812390000
H      -0.1959940000     6.2289300000    -2.8750600000
H       1.5413820000     6.3188440000    -3.1605760000
H       0.7338960000     4.7570280000    -3.1862670000
C       1.3926470000     7.0659290000     0.4351920000
H       0.7776810000     7.9308560000     0.1824740000
H       1.2037990000     6.8190120000     1.4849140000
H       2.4429760000     7.3699130000     0.3715960000
C       5.4820400000     4.8246530000    -0.6780490000
H       6.3433640000     4.6583060000    -1.3303630000
H       5.2074260000     5.8815620000    -0.7657710000
H       5.8124350000     4.6672170000     0.3527500000
C       7.2117640000     1.7796250000    -0.6169700000
H       6.9781160000     1.6233650000    -1.6754980000
H       7.6852450000     2.7603790000    -0.5277960000
H       7.9661380000     1.0335540000    -0.3400600000
C       3.1098550000    -5.1653650000     0.9265630000
H       2.2080380000    -4.9011960000     1.4850220000
H       2.7880800000    -5.7607670000     0.0632700000
H       3.6154760000    -5.9383830000     1.5209910000
C       0.5599180000    -5.8044930000    -1.4046600000
H       1.5262320000    -6.1856330000    -1.7508900000
H       0.4028760000    -6.1925560000    -0.3937700000
H      -0.1878740000    -6.2687860000    -2.0555140000
C       6.3889820000    -5.0793830000     0.7672770000
H       7.2648850000    -5.1383450000     1.4171790000
H       6.1144180000    -6.1010890000     0.4889270000
H       6.7054690000    -4.5744920000    -0.1503270000
C       4.6281850000    -4.0870460000     3.6024700000
H       4.9683840000    -5.0269170000     4.0477580000
H       5.1939400000    -3.2819110000     4.0746960000
H       3.5787040000    -3.9573270000     3.8756920000
C       7.4927440000    -2.0992290000     1.5825120000
H       7.0340740000    -2.3877030000     2.5351290000
H       8.1851200000    -2.8920450000     1.2953880000
H       8.0855790000    -1.2027690000     1.7945050000
C       6.5879350000    -1.7896580000    -1.7278090000
H       7.3347850000    -1.0339270000    -1.9898750000
H       7.0046210000    -2.7656270000    -1.9881150000
H       5.7170990000    -1.6207180000    -2.3620440000
178
n16m6_α_o4b_anion_phf E(M06-2X) = -7936.824007
Al      4.0856020000     3.5795750000    -1.0378770000
Al      6.9570340000    -0.7455390000     0.1038710000
Al      5.5028800000     1.4204410000     0.7824250000
Al      1.4258070000     2.9200770000     0.4167970000
Al      4.3380380000    -4.5094550000     1.8831020000
Al      1.0964010000    -1.6210800000     0.2081570000
Al      3.1694330000    -3.8823640000    -0.4354520000
Al     -2.3211890000     0.9137340000     0.5511820000
Al      0.0702260000     0.8559560000    -1.6572100000
Al     -3.6623070000    -1.8519290000     0.9925610000
Al     -1.6239570000    -1.5774010000    -1.3064660000
Al      3.9174840000    -1.2931870000     1.4145230000
Al     -5.6715850000    -2.9631460000    -0.4634680000
Al      2.9940560000     0.6265000000    -0.9279200000
Al      0.2940730000    -3.9300870000    -1.7382940000
Al     -1.4671600000     3.4174180000    -0.9492790000
Al      1.3345690000     5.4507950000    -0.6021710000
Al     -1.3178090000     4.9430440000     1.2739860000
Al     -4.2361260000     3.3192030000     0.6821110000
Al     -2.6471670000    -4.4615000000    -0.5874100000
Al     -5.3048650000     0.5148580000    -0.4583950000
Al     -6.7034350000    -0.5139030000     1.5978220000
O       5.3335420000    -0.3847550000     0.8252130000
O       1.5347820000    -3.1800380000    -0.5893680000
O       1.4559080000     1.5973140000    -0.8008580000
O      -5.3433470000    -1.1601900000     0.4353080000
O      -3.8957420000    -3.1841480000    -0.1626600000
O       2.6399090000    -0.6698580000     0.2879460000
O       0.0054010000    -0.8118770000    -0.9958870000
O       4.1572930000     1.8555540000    -0.3254240000
O      -1.2820240000    -3.2964740000    -1.0263030000
O      -0.0022500000     4.1189270000     0.0131330000
O      -2.5295910000    -0.8195950000     0.0879150000
O       4.0247980000    -2.9989490000     0.8965960000
O      -1.2997220000     1.6401570000    -0.7633370000
O      -4.0161780000     1.5017680000     0.2875040000
O       2.5420650000     4.1385840000    -0.2634980000
O      -2.4942660000     3.7938200000     0.4619590000
C       0.0837710000     1.1497730000    -3.5832590000
H       0.6932450000     2.0240780000    -3.8317410000
H      -0.9170430000     1.3130710000    -3.9878330000
H       0.5187520000     0.2944550000    -4.1073190000
C      -1.7786440000     1.1350540000     2.4095820000
H      -2.6491040000     0.9717520000     3.0532620000
H      -1.4201090000     2.1436910000     2.6209690000
H      -1.0113410000     0.4238560000     2.7184280000
C       1.7007860000     2.3139860000     2.2403230000
H       0.8728570000     1.7414440000     2.6596790000
H       1.9277500000     3.1408170000     2.9167960000
H       2.5762050000     1.6559250000     2.2296370000
C      -4.7572480000     3.5727220000     2.5612440000
H      -5.7705180000     3.2099670000     2.7595030000
H      -4.7354430000     4.6322410000     2.8373220000
H      -4.0848740000     3.0428300000     3.2425610000
C      -5.3021670000     4.1419420000    -0.7723970000
H      -5.3970360000     3.5184440000    -1.6679750000
H      -4.8040040000     5.0643050000    -1.0903020000
H      -6.3130580000     4.4217860000    -0.4617650000
C       3.2685110000    -0.2081570000    -2.6688410000
H       2.5323610000    -1.0034030000    -2.8358530000
H       4.2533690000    -0.6853730000    -2.6965630000
H       3.2115700000     0.4888620000    -3.5070150000
C       0.3611550000    -1.8974460000     1.9989090000
H       0.7628000000    -2.8237050000     2.4232690000
H      -0.7275780000    -1.9948950000     1.9939600000
H       0.6198250000    -1.0870720000     2.6848230000
C      -2.1361720000    -5.4257630000     1.0584460000
H      -2.9828730000    -5.5243120000     1.7453770000
H      -1.3440800000    -4.8863810000     1.5903340000
H      -1.7609910000    -6.4317390000     0.8525780000
C       5.4986620000     2.3450530000     2.5036070000
H       4.7396210000     3.1313890000     2.5283710000
H       6.4642910000     2.8103330000     2.7181610000
H       5.2798680000     1.6497760000     3.3188520000
C       3.6294090000    -1.0751080000     3.3342470000
H       4.5389160000    -1.3284850000     3.8883810000
H       2.8272910000    -1.7154420000     3.7066960000
H       3.3727590000    -0.0436190000     3.5898430000
C       0.5559300000    -3.1338060000    -3.5276310000
H       0.5388810000    -2.0400290000    -3.5060410000
H      -0.2130590000    -3.4579690000    -4.2359030000
H       1.5274210000    -3.4279980000    -3.9385540000
C      -7.0946130000     1.2209170000     0.3415070000
H      -7.4990250000     1.5530420000     1.3072530000
H      -7.9412420000     0.9126620000    -0.2756860000
H      -6.7637980000     2.1819950000    -0.0766320000
C      -2.4130790000    -1.0886620000    -3.0202880000
H      -2.7551470000    -0.0520920000    -3.0662880000
H      -3.2831260000    -1.7280480000    -3.2019880000
H      -1.7130520000    -1.2499760000    -3.8428880000
C       4.0435940000    -4.1534460000    -2.1585020000
H       3.4722820000    -4.8680090000    -2.7602280000
H       5.0558510000    -4.5518770000    -2.0513430000
H       4.1034720000    -3.2256980000    -2.7334880000
C      -3.3750920000    -5.3762590000    -2.1805590000
H      -4.4513140000    -5.5570910000    -2.0731620000
H      -2.9097960000    -6.3440680000    -2.3816130000
H      -3.2457420000    -4.7567580000    -3.0747230000
C      -3.4320760000    -2.2233390000     2.8799130000
H      -3.1574350000    -1.3470040000     3.4687700000
H      -2.6432180000    -2.9709680000     2.9999020000
H      -4.3452350000    -2.6466160000     3.3060670000
C       3.8055580000     3.4153370000    -2.9837990000
H       3.7800370000     4.3958020000    -3.4690220000
H       2.8511160000     2.9258870000    -3.2046260000
H       4.5924420000     2.8286010000    -3.4678800000
C      -5.4473480000     0.5477820000    -2.3971370000
H      -6.4852110000     0.7245260000    -2.6932470000
H      -5.1166870000    -0.3667020000    -2.8847910000
H      -4.8457410000     1.3697600000    -2.7948250000
C      -5.8800680000     0.1039190000     3.2584530000
H      -5.6584920000    -0.7015210000     3.9607230000
H      -6.5408180000     0.8123250000     3.7669310000
H      -4.9452740000     0.6352190000     3.0523710000
C      -8.4170500000    -1.4342140000     1.4124160000
H      -8.5915070000    -1.7893960000     0.3926010000
H      -9.2200670000    -0.7303350000     1.6522850000
H      -8.5151960000    -2.2902240000     2.0813190000
C      -1.8781290000     4.0924510000    -2.7156920000
H      -2.0658280000     5.1681840000    -2.6885490000
H      -2.7888920000     3.6051710000    -3.0772500000
H      -1.0892620000     3.9052810000    -3.4451680000
C      -1.7488880000     6.7173510000     0.5385120000
H      -2.8369280000     6.8446290000     0.5531840000
H      -1.3099830000     7.5398700000     1.1053750000
H      -1.4369070000     6.8376210000    -0.5055820000
C      -0.9190020000     4.6695490000     3.1683960000
H      -0.5434710000     5.5978890000     3.6070140000
H      -1.8404760000     4.4067940000     3.6978020000
H      -0.1911150000     3.8848710000     3.3755610000
C       1.0910060000     5.8212410000    -2.5092330000
H       0.1689640000     6.3656380000    -2.7272560000
H       1.9227150000     6.4311590000    -2.8757380000
H       1.0860960000     4.9003660000    -3.0990830000
C       1.5136540000     6.8408680000     0.7734940000
H       0.9701680000     7.7586040000     0.5446240000
H       1.1965980000     6.5059820000     1.7671920000
H       2.5762630000     7.0919930000     0.8574130000
C       5.6510250000     4.5910920000    -0.3813300000
H       6.5537880000     4.3852950000    -0.9633430000
H       5.4403040000     5.6600320000    -0.4962580000
H       5.8883830000     4.4366700000     0.6753740000
C       7.2615260000     1.4701910000    -0.3138720000
H       6.9657200000     1.7334390000    -1.3332200000
H       7.5979570000     2.3932300000     0.1740630000
H       8.2171240000     0.9361880000    -0.4178810000
C       2.9536200000    -5.6764360000     0.6378730000
H       1.9673760000    -5.6499350000     1.1084020000
H       2.8297130000    -6.1837880000    -0.3265140000
H       3.5350980000    -6.4317450000     1.1847160000
C       0.3277740000    -5.9009250000    -1.6074990000
H       1.2366820000    -6.3177110000    -2.0544930000
H       0.2540400000    -6.2832460000    -0.5867060000
H      -0.5108560000    -6.3182450000    -2.1741830000
C       6.8845820000    -1.5372120000    -1.6835210000
H       6.1296190000    -2.3287490000    -1.7131540000
H       6.6159110000    -0.8048970000    -2.4491320000
H       7.8390880000    -1.9847830000    -1.9708710000
C       8.2626370000    -1.2381220000     1.4798830000
H       8.0575220000    -2.2366020000     1.8761100000
H       9.2861770000    -1.2474390000     1.0961710000
H       8.2281970000    -0.5420410000     2.3230730000
C       6.1679640000    -5.1567260000     1.5862340000
H       6.8903230000    -4.5920200000     2.1823930000
H       6.2814220000    -6.2094330000     1.8597110000
H       6.4631460000    -5.0532870000     0.5377020000
C       3.4794350000    -4.5625970000     3.6436100000
H       3.4629870000    -5.5871100000     4.0272340000
H       4.0113840000    -3.9486190000     4.3746310000
H       2.4463870000    -4.2071150000     3.6094380000
C      -6.6011140000    -4.0893980000     0.8491410000
H      -7.6827880000    -4.1373420000     0.7169470000
H      -6.2073560000    -5.1063150000     0.7390060000
H      -6.4051350000    -3.7941620000     1.8854640000
C      -6.3248820000    -2.7546180000    -2.2935160000
H      -5.5236330000    -2.6101100000    -3.0209200000
H      -6.8618930000    -3.6655130000    -2.5736780000
H      -7.0242230000    -1.9207060000    -2.3993270000
178
n16m6_α_2o4_anion_phf E(M06-2X) = -7936.828847
Al      3.7603770000     3.9430100000    -0.9456170000
Al      6.2851460000    -1.3736150000     0.1413040000
Al      5.5386100000     1.8602220000     0.6428990000
Al      1.1536840000     3.0167430000     0.4528270000
Al      5.1490160000    -3.9872650000     1.6685920000
Al      1.1824350000    -1.4458780000     0.2356840000
Al      3.5444270000    -3.5030690000    -0.4060940000
Al     -2.4075670000     0.7997230000     0.4977160000
Al     -0.0028890000     0.8952040000    -1.6929300000
Al     -3.5081360000    -2.0428150000     1.0198250000
Al     -1.4850580000    -1.6948800000    -1.2847930000
Al      3.9387630000    -0.8083530000     1.4459290000
Al     -5.3694720000    -3.4105920000    -0.4094240000
Al      2.9360580000     0.9429400000    -0.9285330000
Al      0.6625520000    -3.8936350000    -1.5873210000
Al     -1.7125000000     3.3487030000    -0.9798000000
Al      0.8921070000     5.5939670000    -0.4063770000
Al     -1.7967640000     4.8323450000     1.2732420000
Al     -4.5485250000     3.0086220000     0.5184850000
Al     -2.2043850000    -4.6151560000    -0.3824700000
Al     -5.3171690000     0.0883280000    -0.5496380000
Al     -6.6805260000    -0.9822060000     1.5068790000
O       5.3250930000     0.0425250000     0.7386380000
O       1.8605960000    -2.9503580000    -0.5021860000
O       1.3050850000     1.7604180000    -0.8318940000
O      -5.2346320000    -1.5498790000     0.4076990000
O      -3.5833310000    -3.4443230000    -0.0735380000
O       2.6391250000    -0.3822200000     0.3019380000
O       0.0619380000    -0.7651390000    -1.0015050000
O       3.9890090000     2.2236950000    -0.2848810000
O      -0.9510860000    -3.3478440000    -0.8921120000
O      -0.3586390000     4.1226980000     0.0789530000
O      -2.4637790000    -0.9571570000     0.0695640000
O       4.6355890000    -2.4188070000     0.6920100000
O      -1.4399130000     1.5804110000    -0.8241920000
O      -4.1509080000     1.2066310000     0.2111810000
O       2.1800210000     4.3512450000    -0.1305030000
O      -2.8391840000     3.6108890000     0.3824130000
C      -0.0373290000     1.1086290000    -3.6293620000
H       0.5575540000     1.9733260000    -3.9375990000
H      -1.0533630000     1.2517260000    -4.0038770000
H       0.3791310000     0.2314560000    -4.1314110000
C      -1.8530280000     1.1126980000     2.3417390000
H      -2.7395260000     1.2115830000     2.9774100000
H      -1.2774340000     2.0317160000     2.4627780000
H      -1.2533940000     0.2930540000     2.7428780000
C       1.4613110000     2.2565190000     2.2141640000
H       0.9947820000     1.2749320000     2.3222800000
H       1.1623550000     2.8732370000     3.0612990000
H       2.5468270000     2.1169500000     2.2829430000
C      -5.2266420000     3.2985360000     2.3420080000
H      -6.2334990000     2.8892820000     2.4712130000
H      -5.2850020000     4.3680300000     2.5709060000
H      -4.5916490000     2.8366420000     3.1029900000
C      -5.5854430000     3.6778230000    -1.0327340000
H      -5.5789160000     3.0088630000    -1.9000280000
H      -5.1446610000     4.6230690000    -1.3679730000
H      -6.6318180000     3.8876250000    -0.7920210000
C       3.2947770000     0.1596510000    -2.6821470000
H       2.9875660000    -0.8905840000    -2.7434970000
H       4.3648710000     0.2065630000    -2.9013340000
H       2.7838280000     0.7023600000    -3.4813590000
C       0.4489640000    -1.8109200000     2.0125000000
H       0.9034340000    -2.7184340000     2.4242040000
H      -0.6275880000    -1.9927510000     1.9692790000
H       0.6186730000    -1.0080470000     2.7330110000
C      -1.6444080000    -5.3883180000     1.3464900000
H      -2.4961290000    -5.5038150000     2.0247290000
H      -0.9163970000    -4.7381350000     1.8448280000
H      -1.1789260000    -6.3709730000     1.2343110000
C       5.3721880000     2.5960470000     2.4726190000
H       4.7194150000     3.4738240000     2.4980850000
H       6.3427820000     2.9003910000     2.8756460000
H       4.9521620000     1.8627850000     3.1699750000
C       3.5461840000    -0.8233460000     3.3435870000
H       4.4634960000    -0.8502980000     3.9357240000
H       2.9266270000    -1.6696560000     3.6438210000
H       3.0032870000     0.0890240000     3.6048390000
C       0.8678710000    -3.1828770000    -3.4150400000
H       0.8624870000    -2.0880440000    -3.4288050000
H       0.0696830000    -3.5241290000    -4.0811530000
H       1.8182720000    -3.5038410000    -3.8527080000
C      -7.1896420000     0.6560620000     0.1637150000
H      -7.6616610000     0.9800800000     1.1011480000
H      -7.9791460000     0.2486520000    -0.4715030000
H      -6.9333940000     1.6302660000    -0.2765840000
C      -2.2647180000    -1.3991950000    -3.0442110000
H      -2.6906840000    -0.4019630000    -3.1717040000
H      -3.0655800000    -2.1239280000    -3.2200520000
H      -1.5152060000    -1.5460690000    -3.8251590000
C       4.3158530000    -4.0231760000    -2.1135770000
H       3.8084310000    -4.9164550000    -2.4908390000
H       5.3806230000    -4.2527050000    -2.0398300000
H       4.1932990000    -3.2410620000    -2.8661500000
C      -2.7813030000    -5.7196890000    -1.9158620000
H      -3.8650390000    -5.8846990000    -1.8969960000
H      -2.3103390000    -6.7051210000    -1.9443620000
H      -2.5552420000    -5.2199390000    -2.8640880000
C      -3.2880780000    -2.2645480000     2.9314120000
H      -3.1487760000    -1.3200650000     3.4601400000
H      -2.4176030000    -2.8951930000     3.1296070000
H      -4.1577350000    -2.7678270000     3.3616020000
C       3.4250210000     3.7761150000    -2.8889100000
H       3.3341640000     4.7539430000    -3.3717120000
H       2.4915560000     3.2365180000    -3.0850140000
H       4.2279610000     3.2315170000    -3.3960250000
C      -5.3865730000     0.0383270000    -2.4915180000
H      -6.4192620000     0.1610120000    -2.8301160000
H      -5.0044340000    -0.8824530000    -2.9271440000
H      -4.8036920000     0.8664280000    -2.9039720000
C      -5.9684540000    -0.2225430000     3.1602220000
H      -5.7189020000    -0.9751660000     3.9102690000
H      -6.6973830000     0.4597150000     3.6073750000
H      -5.0652240000     0.3637820000     2.9621470000
C      -8.2909240000    -2.0703940000     1.3095760000
H      -8.3957930000    -2.4799560000     0.3005570000
H      -9.1656670000    -1.4394300000     1.4950670000
H      -8.3293480000    -2.9052410000     2.0105780000
C      -2.0428440000     4.0294880000    -2.7605940000
H      -2.2375230000     5.1039190000    -2.7431140000
H      -2.9276610000     3.5351490000    -3.1730220000
H      -1.2134250000     3.8490050000    -3.4463800000
C      -2.3122840000     6.5760930000     0.5170830000
H      -3.4058570000     6.6199320000     0.4637160000
H      -1.9754220000     7.4223050000     1.1180220000
H      -1.9464060000     6.7346380000    -0.5038060000
C      -1.5113040000     4.5819750000     3.1915510000
H      -1.5317720000     5.5554070000     3.6889050000
H      -2.3100150000     3.9707480000     3.6204640000
H      -0.5648700000     4.1033640000     3.4458180000
C       0.6825100000     6.1060090000    -2.2845270000
H      -0.2414840000     6.6539510000    -2.4841770000
H       1.5143040000     6.7561570000    -2.5750740000
H       0.7117540000     5.2371190000    -2.9469750000
C       0.9061820000     6.8787660000     1.0809350000
H       0.3336150000     7.7851300000     0.8783550000
H       0.5407110000     6.4608620000     2.0255740000
H       1.9464870000     7.1718100000     1.2570460000
C       5.2133120000     5.1257600000    -0.3257950000
H       6.0928520000     5.0541920000    -0.9710980000
H       4.8709680000     6.1659330000    -0.3593920000
H       5.5388600000     4.9309540000     0.6998740000
C       7.1369930000     2.1706160000    -0.4756150000
H       6.8937990000     2.0878420000    -1.5404180000
H       7.5675080000     3.1622110000    -0.3159310000
H       7.9274020000     1.4398240000    -0.2680720000
C       3.3879940000    -5.0461030000     1.0068160000
H       2.4908810000    -4.8045400000     1.5830170000
H       3.0646760000    -5.6722960000     0.1659060000
H       3.9377520000    -5.7872060000     1.6031240000
C       0.8557040000    -5.8359020000    -1.2874870000
H       1.8072470000    -6.2241090000    -1.6648880000
H       0.7677190000    -6.1269330000    -0.2373730000
H       0.0718390000    -6.3660500000    -1.8377430000
C       6.6572160000    -4.8172880000     0.7202710000
H       7.5428400000    -4.8665480000     1.3581300000
H       6.4076340000    -5.8392610000     0.4202160000
H       6.9482710000    -4.2813180000    -0.1878760000
C       4.9777480000    -3.8673970000     3.6087660000
H       5.3616070000    -4.7953570000     4.0437260000
H       5.5523000000    -3.0466990000     4.0422590000
H       3.9425090000    -3.7559780000     3.9369020000
C      -6.2047060000    -4.5659900000     0.9404500000
H      -7.2739980000    -4.7259990000     0.7960900000
H      -5.7117320000    -5.5431550000     0.8821360000
H      -6.0569840000    -4.2076640000     1.9649810000
C      -6.0069530000    -3.3397580000    -2.2552660000
H      -5.2074520000    -3.1657690000    -2.9781510000
H      -6.4686980000    -4.3003800000    -2.5009060000
H      -6.7659540000    -2.5673310000    -2.4078170000
C       7.6635570000    -1.7911860000     1.4788500000
H       7.2634010000    -2.1053760000     2.4491750000
H       8.3758290000    -2.5505600000     1.1526970000
H       8.2253370000    -0.8702420000     1.6697630000
C       6.5872840000    -1.4863360000    -1.7834430000
H       7.1423900000    -0.6006970000    -2.1086710000
H       7.1821500000    -2.3637130000    -2.0500800000
H       5.6632790000    -1.5232560000    -2.3612270000
178
n16m6_β_o3_anion_phf E(M06-2X) = -7936.811959
O       4.4506010000    -2.8262340000    -0.0015260000
O       1.6862450000    -3.1722070000     0.0552360000
Al      3.1457860000    -3.8213580000    -0.7776510000
Al      0.7480000000    -3.7710240000     1.5228850000
O      -0.9614310000    -3.3301510000     0.9374080000
Al     -1.8940860000    -4.5236280000    -0.0277620000
O      -3.4544180000    -3.6509080000    -0.2821990000
Al      4.2253310000    -1.1190170000     0.4645030000
Al      3.6466740000     3.8391260000     0.6177130000
Al      1.1868070000    -1.5529440000    -0.5716350000
Al      0.7355000000     3.4533590000    -0.7640630000
O       5.4363570000    -0.1509460000    -0.4227680000
O       2.6918060000    -0.5577330000    -0.3549860000
O       1.9141460000     4.2719980000     0.3093910000
O       0.0949350000    -0.8025750000     0.6438560000
O      -0.6193750000     4.2283800000     0.3094630000
O       3.8804840000     2.1581950000    -0.1852450000
O       1.0697350000     1.7203680000    -0.4120570000
Al      5.6077270000     1.6358990000    -0.1960790000
Al      2.6748610000     1.1236350000    -1.0426940000
Al      0.2622830000     0.9332560000     1.0072940000
Al     -1.4420370000    -1.6102930000     1.1798460000
Al     -1.8280480000     3.1572210000     1.3205040000
O      -2.5534990000    -1.0199650000    -0.1326950000
O      -3.1045140000     3.7500040000     0.2252030000
O      -1.4445460000     1.5004650000     0.7649630000
Al     -2.5712260000     0.7650720000    -0.4677760000
Al     -3.6757980000    -2.0826270000    -1.0890300000
Al     -4.7333340000     3.0279950000    -0.1266570000
O      -5.2441910000    -1.3774490000    -0.6270480000
O      -4.2414620000     1.2429100000     0.0112670000
Al     -5.4489370000     0.0105900000     0.5255120000
Al      0.7438150000     5.4316620000     1.0909610000
Al     -2.1930470000     5.1840420000    -0.4444600000
Al     -6.7228810000    -1.0041180000    -1.6160410000
Al     -4.4842850000    -4.8120590000     0.6585270000
Al      5.2529070000    -4.2360270000     0.8181670000
Al      6.5444830000    -0.2603330000    -1.8507120000
C       0.7780330000     3.9478640000    -2.6406450000
H       0.5233520000     5.0007250000    -2.7749280000
H       1.7988170000     3.8083160000    -3.0090990000
H       0.1143560000     3.3519550000    -3.2692330000
C      -2.0182800000     3.4250880000     3.2291440000
H      -1.1479220000     3.0999990000     3.8002820000
H      -2.2159230000     4.4708700000     3.4730460000
H      -2.8775890000     2.8386760000     3.5705530000
C      -2.0347680000     1.3497330000    -2.2491740000
H      -2.0347240000     2.4452750000    -2.2697770000
H      -1.0223770000     1.0155590000    -2.4936340000
H      -2.7020540000     1.0192480000    -3.0483380000
C       2.7937770000     1.1494720000    -2.9952690000
H       1.8086110000     1.3289020000    -3.4347360000
H       3.4623760000     1.9228180000    -3.3805960000
H       3.1475560000     0.1853150000    -3.3699350000
C       1.0593650000     1.4545200000     2.7015950000
H       1.2626160000     2.5284880000     2.7512400000
H       0.4412420000     1.1827180000     3.5604330000
H       2.0238840000     0.9496310000     2.8153650000
C       0.3661270000    -1.5284150000    -2.3456200000
H       0.6279030000    -2.3970790000    -2.9515570000
H      -0.7241980000    -1.5090170000    -2.2461640000
H       0.6458200000    -0.6395700000    -2.9171240000
C      -1.9973090000    -1.0525510000     2.9662360000
H      -2.5877280000    -1.8129900000     3.4837640000
H      -1.1199080000    -0.8503030000     3.5862580000
H      -2.5969460000    -0.1388810000     2.9291400000
C      -3.4046340000    -2.1965630000    -3.0199170000
H      -2.5287100000    -2.8048890000    -3.2626480000
H      -4.2691320000    -2.6758180000    -3.4915190000
H      -3.2738460000    -1.2226910000    -3.4965410000
C       4.3344790000    -0.7460080000     2.3777270000
H       4.2174760000     0.3263620000     2.5658440000
H       3.5763670000    -1.2711590000     2.9629460000
H       5.3149370000    -1.0324460000     2.7700830000
C      -5.2209800000     3.5174500000    -1.9753840000
H      -5.3794380000     4.5973400000    -2.0660040000
H      -4.4278020000     3.2489530000    -2.6807020000
H      -6.1381900000     3.0316650000    -2.3199750000
C      -5.9972520000     3.4152760000     1.3480710000
H      -5.7396190000     4.3794110000     1.7988820000
H      -7.0342850000     3.4849730000     1.0085920000
H      -5.9663320000     2.6767250000     2.1561660000
C      -7.2826020000     0.6687230000    -0.2429190000
H      -7.5530720000     0.9990780000     0.7684080000
H      -7.1694060000     1.5733320000    -0.8432910000
H      -8.2308120000     0.2066470000    -0.5544610000
C      -5.5021900000    -0.4104090000     2.4281610000
H      -6.4836680000    -0.7944610000     2.7201730000
H      -4.7657360000    -1.1748060000     2.6829130000
H      -5.2898180000     0.4667510000     3.0448220000
C      -6.2979170000    -0.0166460000    -3.2545370000
H      -6.0115600000    -0.6798530000    -4.0749100000
H      -7.1398100000     0.5905840000    -3.5991110000
H      -5.4589090000     0.6636000000    -3.0713370000
C      -8.0640090000    -2.4278680000    -1.4891170000
H      -8.1857210000    -2.7661480000    -0.4559660000
H      -9.0443870000    -2.1117390000    -1.8552150000
H      -7.7655010000    -3.2974370000    -2.0819680000
C      -5.5304060000    -6.0140960000    -0.4790760000
H      -5.8576930000    -6.9039210000     0.0653560000
H      -6.4288750000    -5.5183320000    -0.8571060000
H      -4.9509250000    -6.3473730000    -1.3443100000
C      -5.1472140000    -4.0733490000     2.3449110000
H      -5.6002780000    -4.8452370000     2.9732980000
H      -4.3510760000    -3.5982490000     2.9255160000
H      -5.9100020000    -3.3112640000     2.1623750000
C      -2.6634830000    -6.0682420000     1.1119480000
H      -3.4095480000    -6.2524760000     1.8978890000
H      -2.6574770000    -6.9605080000     0.4820980000
H      -1.7427720000    -6.0948370000     1.7090520000
C      -0.8944860000    -5.1497430000    -1.5830330000
H      -0.0493050000    -5.7846040000    -1.3022320000
H      -1.5197680000    -5.7160190000    -2.2774970000
H      -0.4839870000    -4.2924130000    -2.1256860000
C       0.9146900000    -5.7255800000     1.7664790000
H       0.3125620000    -6.0271930000     2.6301530000
H       0.6317130000    -6.3675040000     0.9276790000
H       1.9495870000    -5.9706180000     2.0264930000
C       1.1169260000    -2.7043280000     3.1421720000
H       0.3046390000    -2.8412960000     3.8642090000
H       2.0350150000    -3.0307360000     3.6384420000
H       1.2104750000    -1.6300230000     2.9597250000
C       3.7730860000    -5.6731860000    -0.1516780000
H       4.0722350000    -6.1617970000     0.7840480000
H       2.7413160000    -6.0405460000    -0.2526660000
H       4.3414700000    -6.1377750000    -0.9601990000
C       3.0368980000    -3.7799780000    -2.7250170000
H       3.9531570000    -4.1850350000    -3.1635800000
H       2.1966820000    -4.3758820000    -3.0927820000
H       2.9084140000    -2.7665300000    -3.1137400000
C       4.9043440000    -4.3050220000     2.7422880000
H       5.1623830000    -5.2802760000     3.1644270000
H       5.4685900000    -3.5483110000     3.2929510000
H       3.8447800000    -4.1252780000     2.9461960000
C       6.9201400000    -4.7955330000    -0.0380990000
H       7.7740260000    -4.2222020000     0.3323030000
H       7.1335780000    -5.8513210000     0.1490460000
H       6.8723670000    -4.6515680000    -1.1211210000
C       6.7026490000     2.2329440000     1.3037430000
H       7.7043680000     1.8028600000     1.2080290000
H       6.8118500000     3.3182370000     1.3553810000
H       6.2881590000     1.8989420000     2.2579870000
C       6.4472240000     2.0084180000    -2.0558590000
H       6.8024070000     2.9830020000    -1.6939040000
H       7.3257040000     1.6736040000    -2.6249200000
H       5.6634550000     2.2164230000    -2.7868190000
C       4.7980410000     5.0410930000    -0.4588730000
H       5.8715600000     4.8935990000    -0.3038880000
H       4.6008330000     4.9166000000    -1.5295450000
H       4.5874180000     6.0879890000    -0.2167630000
C       3.9406300000     3.7103460000     2.5689860000
H       3.1883060000     4.2747860000     3.1279780000
H       3.8829480000     2.6753340000     2.9191550000
H       4.9232520000     4.0944640000     2.8556740000
C       0.6810320000     5.5052590000     3.0468350000
H       1.5189420000     6.1158020000     3.3988680000
H      -0.2344070000     5.9956390000     3.3891520000
H       0.7477930000     4.5393020000     3.5491550000
C       0.7118190000     7.0869080000     0.0275770000
H       0.1973090000     7.9072910000     0.5316350000
H       1.7426040000     7.4042050000    -0.1611440000
H       0.2421790000     6.9599270000    -0.9541310000
C       5.7519810000    -0.9358530000    -3.5084930000
H       6.4859280000    -1.5022190000    -4.0872240000
H       4.9188640000    -1.6094800000    -3.2885360000
H       5.3655830000    -0.1374450000    -4.1460280000
C       8.3797760000    -0.7003620000    -1.3166580000
H       9.0929220000    -0.5274740000    -2.1273040000
H       8.7070540000    -0.1141220000    -0.4537530000
H       8.4567720000    -1.7558140000    -1.0390440000
C      -2.2232010000     5.4274170000    -2.3848690000
H      -3.2277810000     5.7687840000    -2.6546570000
H      -1.5249860000     6.2081900000    -2.6976420000
H      -2.0146440000     4.5347510000    -2.9750220000
C      -2.5155650000     6.7107890000     0.7543720000
H      -2.0349590000     6.6032160000     1.7328910000
H      -2.1831250000     7.6605770000     0.3312160000
H      -3.5915330000     6.7892900000     0.9430240000
178
n16m6_β_o4a_anion_phf E(M06-2X) = -7936.818365
O      -4.8677260000    -2.2025890000     0.1908560000
O      -2.0757470000    -2.8653260000    -0.0582730000
Al     -3.5238220000    -3.3229340000     0.8992120000
Al     -1.1567170000    -3.6063540000    -1.4959610000
O       0.5808060000    -3.3274960000    -0.8862480000
Al      1.4488110000    -4.6212390000     0.0136330000
O       3.0858400000    -3.8859980000     0.2206410000
Al     -4.1542410000    -0.5659490000    -0.5071990000
Al     -3.3441410000     4.1236260000    -0.4909880000
Al     -1.2607810000    -1.3831940000     0.6044040000
Al     -0.4176720000     3.5658130000     0.8133910000
O      -5.3434120000     0.3025200000     0.4919030000
O      -2.6520750000    -0.2443260000     0.4203300000
O      -1.5571980000     4.4336030000    -0.2592320000
O      -0.1581850000    -0.7244610000    -0.6392430000
O       0.9734390000     4.2160900000    -0.2923340000
O      -3.6607770000     2.4810180000     0.3291450000
O      -0.8680780000     1.8536700000     0.4959520000
Al     -5.4645120000     2.1263200000     0.6044070000
Al     -2.5069880000     1.4116200000     1.1709640000
Al     -0.1854190000     1.0279970000    -0.9641930000
Al      1.2797440000    -1.6840250000    -1.1843690000
Al      2.0792110000     3.0524920000    -1.3186180000
O       2.4513450000    -1.1888070000     0.1129530000
O       3.4134150000     3.5284590000    -0.2350470000
O       1.5722590000     1.4266090000    -0.7697760000
Al      2.6353110000     0.5880010000     0.4515550000
Al      3.4868100000    -2.3571690000     1.0407120000
Al      4.9729570000     2.6618220000     0.1073340000
O       5.1051600000    -1.7896480000     0.5617180000
O       4.3344490000     0.9215550000    -0.0417810000
Al      5.4278490000    -0.4071670000    -0.5723660000
Al     -0.3285670000     5.5083300000    -1.0642460000
Al      2.6281140000     5.0366790000     0.4403360000
Al      6.6112480000    -1.5551270000     1.5544490000
Al      3.9872590000    -5.1344980000    -0.7418640000
Al     -5.6304120000    -3.6943240000    -0.7110800000
Al     -6.2865580000    -1.0872960000     1.1424530000
C      -0.4026080000     4.0572910000     2.6912540000
H      -0.0740080000     5.0884730000     2.8318740000
H      -1.4258790000     3.9858090000     3.0726100000
H       0.2251470000     3.4099780000     3.3059450000
C       2.2644640000     3.3189080000    -3.2282160000
H       1.3563590000     3.0896150000    -3.7868240000
H       2.5595050000     4.3435110000    -3.4637300000
H       3.0555930000     2.6553990000    -3.5922080000
C       2.1687610000     1.2029640000     2.2427050000
H       2.2635470000     2.2945100000     2.2667460000
H       1.1342000000     0.9584940000     2.5000460000
H       2.8157100000     0.8128900000     3.0317050000
C      -2.6184940000     1.3949610000     3.1212640000
H      -1.6316770000     1.4063600000     3.5911570000
H      -3.1720490000     2.2612790000     3.4911460000
H      -3.1434260000     0.4996820000     3.4695920000
C      -0.9627070000     1.6200970000    -2.6434340000
H      -1.0977900000     2.7046060000    -2.6819460000
H      -0.3623660000     1.3168610000    -3.5048730000
H      -1.9566420000     1.1793180000    -2.7634280000
C      -0.4210520000    -1.5055120000     2.3607290000
H      -0.7094050000    -2.3953400000     2.9209470000
H       0.6681450000    -1.5121090000     2.2577370000
H      -0.6739570000    -0.6412320000     2.9812340000
C       1.8809130000    -1.2107040000    -2.9786370000
H       2.3915430000    -2.0256530000    -3.4974370000
H       1.0282260000    -0.9189800000    -3.5970570000
H       2.5695630000    -0.3619260000    -2.9411800000
C       3.2464180000    -2.4722880000     2.9758430000
H       2.3269700000    -3.0049540000     3.2342440000
H       4.0759640000    -3.0299420000     3.4236380000
H       3.2126700000    -1.4961880000     3.4649610000
C      -4.2685340000    -0.3533450000    -2.4279160000
H      -4.1825640000     0.7118650000    -2.6620690000
H      -3.5172200000    -0.8911900000    -3.0051520000
H      -5.2560910000    -0.6765020000    -2.7681530000
C       5.5041340000     3.0850100000     1.9602140000
H       5.7832130000     4.1394300000     2.0583650000
H       4.6834460000     2.9035020000     2.6617500000
H       6.3589840000     2.4960880000     2.3044500000
C       6.2671770000     2.9434030000    -1.3648890000
H       6.1010050000     3.9301010000    -1.8097510000
H       7.3057450000     2.9145050000    -1.0239880000
H       6.1693520000     2.2159420000    -2.1777230000
C       7.3147700000     0.0754450000     0.1949750000
H       7.6124210000     0.3884920000    -0.8142710000
H       7.2857040000     0.9814510000     0.8031050000
H       8.2178510000    -0.4733490000     0.5001180000
C       5.4395650000    -0.8148890000    -2.4788340000
H       6.3860740000    -1.2755910000    -2.7756530000
H       4.6433370000    -1.5155100000    -2.7371980000
H       5.2987180000     0.0808770000    -3.0891340000
C       6.2732910000    -0.5430210000     3.1978060000
H       5.9605210000    -1.1846220000     4.0255070000
H       7.1562130000     0.0130230000     3.5255830000
H       5.4747120000     0.1868870000     3.0250110000
C       7.8200740000    -3.0915760000     1.4178320000
H       7.9159700000    -3.4296240000     0.3819750000
H       8.8230040000    -2.8675360000     1.7906300000
H       7.4427540000    -3.9367920000     2.0009730000
C       4.9090740000    -6.4495150000     0.3767530000
H       5.1552050000    -7.3568080000    -0.1812210000
H       5.8478120000    -6.0458080000     0.7665110000
H       4.2967910000    -6.7411400000     1.2344570000
C       4.7071300000    -4.4388470000    -2.4218490000
H       5.0849000000    -5.2387000000    -3.0644540000
H       3.9552860000    -3.8835540000    -2.9898690000
H       5.5368540000    -3.7522020000    -2.2316920000
C       2.0374090000    -6.1938460000    -1.1902370000
H       2.7525020000    -6.4245370000    -1.9927150000
H       1.9529950000    -7.1016150000    -0.5889210000
H       1.1116870000    -6.1133770000    -1.7746000000
C       0.4570140000    -5.2093910000     1.5880770000
H      -0.4853190000    -5.6976740000     1.3235950000
H       1.0326230000    -5.9104240000     2.1974190000
H       0.2105700000    -4.3495210000     2.2175060000
C      -1.5283130000    -5.5328840000    -1.7130010000
H      -0.9694490000    -5.8954890000    -2.5821500000
H      -1.3046080000    -6.2007850000    -0.8770190000
H      -2.5846980000    -5.6689660000    -1.9660190000
C      -1.3466230000    -2.5464810000    -3.1481700000
H      -0.5174720000    -2.8002320000    -3.8179570000
H      -2.2655740000    -2.7805930000    -3.6915550000
H      -1.3169910000    -1.4638910000    -2.9978940000
C      -4.2424290000    -5.1299460000     0.2900410000
H      -4.5500690000    -5.6530440000    -0.6228040000
H      -3.2116520000    -5.5001470000     0.3962090000
H      -4.8135390000    -5.5576460000     1.1161050000
C      -3.3389420000    -3.2596230000     2.8304780000
H      -4.2664980000    -3.5750270000     3.3134750000
H      -2.5420230000    -3.9314480000     3.1614830000
H      -3.0994710000    -2.2596860000     3.2000220000
C      -5.1929580000    -3.6583410000    -2.6090860000
H      -5.2670060000    -4.6624310000    -3.0364480000
H      -5.8592370000    -3.0090050000    -3.1812570000
H      -4.1733430000    -3.3015480000    -2.7750520000
C      -7.2666620000    -4.3670040000     0.1184010000
H      -8.1676840000    -4.0231760000    -0.3903540000
H      -7.2579370000    -5.4603170000     0.0792150000
H      -7.3528060000    -4.0825840000     1.1716000000
C      -7.9337630000    -1.2144370000     0.0798140000
H      -8.6797310000    -1.9055440000     0.4732140000
H      -8.3781100000    -0.2126460000     0.0727610000
H      -7.7577710000    -1.4725820000    -0.9708100000
C      -6.2206630000    -1.3903000000     3.0704090000
H      -6.9597570000    -0.7427550000     3.5520960000
H      -6.4641750000    -2.4194740000     3.3469590000
H      -5.2460250000    -1.1482960000     3.4989050000
C      -6.5138770000     2.7749420000    -0.9358420000
H      -7.5442420000     2.4141930000    -0.8459160000
H      -6.5555590000     3.8637260000    -1.0205910000
H      -6.1155950000     2.3900190000    -1.8796990000
C      -6.0478600000     2.5377570000     2.4447250000
H      -5.7945990000     3.5629980000     2.7303460000
H      -7.1325520000     2.4295880000     2.5509620000
H      -5.5809390000     1.8677500000     3.1733990000
C      -4.3023370000     5.4613270000     0.6123920000
H      -5.3867450000     5.3205320000     0.6455800000
H      -3.9376390000     5.4250700000     1.6450980000
H      -4.1176410000     6.4754200000     0.2425320000
C      -3.6990880000     4.0303920000    -2.4361490000
H      -2.9530010000     4.5877910000    -3.0115410000
H      -3.6766490000     2.9998070000    -2.8023200000
H      -4.6828710000     4.4394640000    -2.6817030000
C      -0.2858920000     5.5806870000    -3.0209440000
H      -1.0688590000     6.2695770000    -3.3547030000
H       0.6656400000     5.9850170000    -3.3771200000
H      -0.4531850000     4.6288370000    -3.5262560000
C      -0.1421050000     7.1575570000    -0.0068470000
H       0.4347570000     7.9297020000    -0.5197230000
H      -1.1397160000     7.5619150000     0.1932820000
H       0.3267240000     6.9924380000     0.9697340000
C       2.7047590000     5.2692960000     2.3808050000
H       3.7383510000     5.5228960000     2.6379580000
H       2.0790390000     6.1047480000     2.7055650000
H       2.4294630000     4.3949180000     2.9711000000
C       3.0562930000     6.5347050000    -0.7610460000
H       2.5522060000     6.4661690000    -1.7311970000
H       2.8028440000     7.5057230000    -0.3310870000
H       4.1319400000     6.5322430000    -0.9662980000
178
n16m6_β_o4b_anion_phf E(M06-2X) = -7936.815948
O       4.4518630000    -2.9239660000     0.0280220000
O       1.6802500000    -3.2252360000     0.0284150000
Al      3.1434170000    -3.8893560000    -0.7800270000
Al      0.6205140000    -3.8937090000     1.3877070000
O      -1.0312700000    -3.3268040000     0.7823790000
Al     -2.0824200000    -4.5640060000    -0.0867480000
O      -3.5421200000    -3.5124520000    -0.4157140000
Al      4.2239960000    -1.2305060000     0.5376820000
Al      3.7561970000     3.7595610000     0.6757500000
Al      1.2168910000    -1.5965710000    -0.5921130000
Al      0.8848380000     3.4241540000    -0.7768250000
O       5.4977490000    -0.2749090000    -0.2713050000
O       2.7373130000    -0.6265160000    -0.3390970000
O       2.0386630000     4.2313340000     0.3297670000
O       0.1205770000    -0.8148730000     0.6014840000
O      -0.4952720000     4.2282180000     0.2418250000
O       3.9745870000     2.0702290000    -0.1167910000
O       1.1703090000     1.6891110000    -0.4010720000
Al      5.6906500000     1.5118260000    -0.0836590000
Al      2.7727260000     1.0587560000    -1.0073900000
Al      0.3212250000     0.9088170000     0.9994270000
Al     -1.4328800000    -1.6213600000     1.0911890000
Al     -1.7452380000     3.1907940000     1.2246180000
O      -2.5123840000    -0.9497730000    -0.2296380000
O      -2.9661290000     3.7284300000     0.0325010000
O      -1.3687010000     1.5199750000     0.7188150000
Al     -2.4334700000     0.8226440000    -0.5738160000
Al     -3.6224830000    -1.9434880000    -1.2182150000
Al     -4.5969350000     3.0483640000    -0.3763190000
O      -5.2702220000    -1.6183780000    -0.3234290000
O      -4.1567670000     1.2296790000    -0.1845790000
Al     -5.3315220000     0.0741200000     0.5216040000
Al      0.8637030000     5.4136430000     1.0664120000
Al     -2.0275930000     5.1732080000    -0.5952500000
Al     -7.0416150000    -1.3673200000    -0.9773560000
Al     -5.1554620000    -3.5214630000     0.4130870000
Al      5.2290090000    -4.3603710000     0.8263840000
Al      6.6214920000    -0.4343770000    -1.6830160000
C       1.0005850000     3.9296360000    -2.6474460000
H       0.7520980000     4.9844910000    -2.7791050000
H       2.0360200000     3.7963540000    -2.9740900000
H       0.3646900000     3.3418460000    -3.3107280000
C      -2.0411870000     3.5040770000     3.1113730000
H      -1.1991320000     3.1994980000     3.7340360000
H      -2.2582710000     4.5534270000     3.3202940000
H      -2.9124290000     2.9183660000     3.4222370000
C      -1.7696520000     1.3702420000    -2.3216700000
H      -1.8385120000     2.4588890000    -2.4133020000
H      -0.7139400000     1.0988560000    -2.4243990000
H      -2.3063170000     0.9392730000    -3.1687260000
C       2.9313740000     1.1121810000    -2.9562970000
H       1.9453010000     1.2262900000    -3.4159390000
H       3.5500830000     1.9380090000    -3.3149430000
H       3.3633930000     0.1824980000    -3.3357450000
C       1.0577700000     1.4206060000     2.7234000000
H       1.3347510000     2.4789790000     2.7510000000
H       0.3660960000     1.2261850000     3.5464740000
H       1.9722140000     0.8527560000     2.9191990000
C       0.4358730000    -1.5963490000    -2.3860810000
H       0.4742510000    -2.5996780000    -2.8163080000
H      -0.6161710000    -1.2997820000    -2.3374070000
H       0.9311960000    -0.9171030000    -3.0845010000
C      -1.9841570000    -1.0201820000     2.8687430000
H      -2.6105860000    -1.7334090000     3.4079850000
H      -1.0914770000    -0.8603090000     3.4805090000
H      -2.5245160000    -0.0701070000     2.8242730000
C      -3.6695760000    -1.6476980000    -3.1322250000
H      -2.6700140000    -1.7092510000    -3.5691860000
H      -4.2991920000    -2.3941470000    -3.6220400000
H      -4.0762980000    -0.6633230000    -3.3774900000
C       4.2375310000    -0.8990220000     2.4611370000
H       4.1535760000     0.1741360000     2.6630510000
H       3.4259040000    -1.4025800000     2.9913480000
H       5.1801510000    -1.2339380000     2.9036850000
C      -4.9824840000     3.4658010000    -2.2639160000
H      -5.1802040000     4.5348630000    -2.3936790000
H      -4.1317870000     3.2179950000    -2.9061100000
H      -5.8539410000     2.9361950000    -2.6587350000
C      -5.8842090000     3.5574740000     1.0367410000
H      -5.5740350000     4.5262090000     1.4428050000
H      -6.9021530000     3.6809810000     0.6573430000
H      -5.9305590000     2.8699610000     1.8870990000
C      -7.0734500000     0.7295770000    -0.4460150000
H      -7.2284640000     1.3717130000     0.4308820000
H      -6.7358720000     1.3697560000    -1.2631160000
H      -8.1168150000     0.4812500000    -0.6803180000
C      -5.4638350000    -0.0819640000     2.4529940000
H      -6.4781970000    -0.3772760000     2.7384770000
H      -4.7809020000    -0.8353780000     2.8467660000
H      -5.2381650000     0.8621810000     2.9538780000
C      -7.1603730000    -1.3873390000    -2.9257090000
H      -6.8945090000    -2.3566210000    -3.3536020000
H      -8.1860340000    -1.1670950000    -3.2353510000
H      -6.5111580000    -0.6379300000    -3.3842760000
C      -8.3045010000    -2.1906050000     0.2841160000
H      -7.8321760000    -2.5177810000     1.2161630000
H      -9.0817360000    -1.4727350000     0.5618120000
H      -8.8008380000    -3.0624540000    -0.1458540000
C      -2.7448300000    -5.9835180000     1.1210140000
H      -2.7277780000    -5.6582920000     2.1661920000
H      -3.7798090000    -6.2616440000     0.8881130000
H      -2.1481040000    -6.8965010000     1.0536320000
C      -1.1752980000    -4.9727730000    -1.7957780000
H      -0.0865410000    -4.9910890000    -1.6730490000
H      -1.4755230000    -5.9367850000    -2.2155520000
H      -1.3906370000    -4.2083670000    -2.5510840000
C       0.6822890000    -5.8649630000     1.4496330000
H      -0.0623170000    -6.2163330000     2.1702980000
H       0.4751750000    -6.3725120000     0.5023800000
H       1.6557170000    -6.2125070000     1.8092510000
C       0.9807190000    -2.9319670000     3.0779330000
H       0.1459050000    -3.0691780000     3.7736090000
H       1.8764080000    -3.3080280000     3.5801090000
H       1.1153870000    -1.8541720000     2.9429890000
C       3.7411240000    -5.7566340000    -0.1641310000
H       3.9907130000    -6.2608600000     0.7777100000
H       2.7065390000    -6.0999320000    -0.3099010000
H       4.3279300000    -6.2250270000    -0.9571100000
C       3.0611280000    -3.8335600000    -2.7294320000
H       4.0024030000    -4.1845540000    -3.1614710000
H       2.2577130000    -4.4699380000    -3.1116650000
H       2.8797250000    -2.8258630000    -3.1126610000
C       4.8882400000    -4.4380900000     2.7518240000
H       5.0653880000    -5.4391750000     3.1547120000
H       5.5192810000    -3.7432810000     3.3116250000
H       3.8490330000    -4.1718040000     2.9653670000
C       6.8955150000    -4.9266530000    -0.0297960000
H       7.7570190000    -4.3830730000     0.3668100000
H       7.0852330000    -5.9919490000     0.1271140000
H       6.8622250000    -4.7495750000    -1.1086420000
C       6.7735540000     2.1215570000     1.4196810000
H       7.7754280000     1.6892100000     1.3377220000
H       6.8835330000     3.2067690000     1.4674390000
H       6.3480830000     1.7926130000     2.3711050000
C       6.5443110000     1.8284440000    -1.9478220000
H       6.8583780000     2.8274090000    -1.6139730000
H       7.4506250000     1.4970740000    -2.4727730000
H       5.7766280000     1.9873990000    -2.7077940000
C       4.9441250000     4.9381480000    -0.3860670000
H       6.0128960000     4.7702700000    -0.2201910000
H       4.7544380000     4.8141480000    -1.4582990000
H       4.7504980000     5.9894740000    -0.1492310000
C       4.0000850000     3.6253330000     2.6331780000
H       3.2472250000     4.2065020000     3.1743420000
H       3.9102640000     2.5910320000     2.9792640000
H       4.9834920000     3.9864460000     2.9455580000
C       0.7334300000     5.4783280000     3.0185750000
H       1.5609110000     6.0835740000     3.4027780000
H      -0.1918030000     5.9678140000     3.3346980000
H       0.7827280000     4.5080790000     3.5149320000
C       0.8699110000     7.0665910000     0.0003930000
H       0.3366700000     7.8865350000     0.4855840000
H       1.9053720000     7.3865730000    -0.1542880000
H       0.4338150000     6.9369730000    -0.9964420000
C      -6.3845970000    -4.6057960000    -0.6701060000
H      -7.3074890000    -4.8663520000    -0.1503560000
H      -6.6593150000    -4.1647350000    -1.6339630000
H      -5.8607650000    -5.5390040000    -0.9039250000
C      -5.1091690000    -3.5628080000     2.3647600000
H      -5.9179700000    -2.9964270000     2.8310740000
H      -5.1989940000    -4.6022320000     2.6939470000
H      -4.1633310000    -3.1809370000     2.7563720000
C      -1.9933320000     5.4195420000    -2.5348590000
H      -2.9924710000     5.7502300000    -2.8370930000
H      -1.2954680000     6.2115740000    -2.8190540000
H      -1.7519510000     4.5342980000    -3.1231920000
C      -2.4038480000     6.6973010000     0.5907450000
H      -1.9574930000     6.5933510000     1.5858090000
H      -2.0551180000     7.6456600000     0.1769680000
H      -3.4855410000     6.7789640000     0.7403850000
C       5.8251180000    -1.1533660000    -3.3205650000
H       5.5941630000    -0.3769610000    -4.0539070000
H       6.4944450000    -1.8745970000    -3.7963120000
H       4.8924200000    -1.6760230000    -3.0916890000
C       8.4492840000    -0.8708420000    -1.1220290000
H       9.1687550000    -0.7296540000    -1.9332300000
H       8.7754790000    -0.2582540000    -0.2771980000
H       8.5171380000    -1.9168930000    -0.8093170000
178
n16m6_β_2o4_anion_phf E(M06-2X) = -7936.823260
O      -4.8314610000    -2.4079210000     0.1431450000
O      -2.0122870000    -2.9684510000    -0.0448250000
Al     -3.4574550000    -3.4715470000     0.8880600000
Al     -0.9663100000    -3.7577060000    -1.3771650000
O       0.7134870000    -3.3102450000    -0.7432960000
Al      1.7089930000    -4.6369260000     0.0679450000
O       3.2433780000    -3.6873840000     0.3649420000
Al     -4.1569300000    -0.7656450000    -0.5727370000
Al     -3.5370380000     3.9838450000    -0.5602730000
Al     -1.2671930000    -1.4517180000     0.6117150000
Al     -0.6421490000     3.5371860000     0.8272000000
O      -5.4022520000     0.0826690000     0.3751780000
O      -2.6976840000    -0.3650820000     0.3914110000
O      -1.7721340000     4.3776860000    -0.2753400000
O      -0.1727730000    -0.7356550000    -0.6087330000
O       0.7665390000     4.2422820000    -0.2240220000
O      -3.8092110000     2.3322260000     0.2582950000
O      -1.0136990000     1.8137440000     0.4801000000
Al     -5.6039910000     1.8992400000     0.4685900000
Al     -2.6439460000     1.2983460000     1.1285590000
Al     -0.2711810000     1.0069880000    -0.9624960000
Al      1.3061630000    -1.6622510000    -1.0974760000
Al      1.9352160000     3.1325650000    -1.2276960000
O       2.4295590000    -1.0602910000     0.2189520000
O       3.2064480000     3.5801200000    -0.0512110000
O       1.4659110000     1.4836430000    -0.7257900000
Al      2.4880210000     0.7152200000     0.5584830000
Al      3.4664150000    -2.1414530000     1.1925950000
Al      4.7927660000     2.7843650000     0.3281910000
O       5.1218090000    -1.9377600000     0.2853680000
O       4.2288110000     0.9959460000     0.1456330000
Al      5.3083080000    -0.2488770000    -0.5597400000
Al     -0.5555420000     5.4953420000    -1.0361520000
Al      2.3667940000     5.0836050000     0.5890460000
Al      6.9128500000    -1.8168860000     0.9302150000
Al      4.8597420000    -3.8209440000    -0.4558460000
Al     -5.5266260000    -3.9406640000    -0.7474200000
Al     -6.2992550000    -1.3276010000     1.0501490000
C      -0.7092710000     4.0319480000     2.7032390000
H      -0.4125620000     5.0722020000     2.8494340000
H      -1.7454100000     3.9386290000     3.0426830000
H      -0.0921770000     3.4047750000     3.3482750000
C       2.2234960000     3.4420730000    -3.1161720000
H       1.3515650000     3.2098030000    -3.7285770000
H       2.5140650000     4.4754850000    -3.3155450000
H       3.0441140000     2.7979870000    -3.4483950000
C       1.9002700000     1.2995300000     2.3215600000
H       2.0268050000     2.3838260000     2.4033340000
H       0.8364960000     1.0840710000     2.4623310000
H       2.4445700000     0.8479780000     3.1531450000
C      -2.7838380000     1.2766210000     3.0768930000
H      -1.8021910000     1.2950650000     3.5579310000
H      -3.3514950000     2.1336000000     3.4466640000
H      -3.3024380000     0.3727320000     3.4124110000
C      -0.9963300000     1.5727650000    -2.6735970000
H      -1.2184290000     2.6433830000    -2.6942870000
H      -0.3156490000     1.3464600000    -3.4982100000
H      -1.9383120000     1.0551040000    -2.8741780000
C      -0.4619110000    -1.5696720000     2.3853820000
H      -0.5365670000    -2.5822280000     2.7867510000
H       0.5993860000    -1.3120310000     2.3333820000
H      -0.9233040000    -0.8926850000     3.1090140000
C       1.9076660000    -1.1317930000    -2.8786010000
H       2.4608130000    -1.8983120000    -3.4240510000
H       1.0322770000    -0.8815510000    -3.4849670000
H       2.5359840000    -0.2376130000    -2.8300720000
C       3.5552690000    -1.8887550000     3.1108360000
H       2.5609070000    -1.8971970000     3.5630720000
H       4.1435670000    -2.6843740000     3.5742090000
H       4.0274530000    -0.9382740000     3.3710610000
C      -4.1951500000    -0.5868710000    -2.4997600000
H      -4.1268260000     0.4762800000    -2.7489340000
H      -3.4002020000    -1.1138040000    -3.0275970000
H      -5.1539570000    -0.9449410000    -2.8834380000
C       5.2365580000     3.1754600000     2.2084890000
H       5.4911120000     4.2329580000     2.3346680000
H       4.3865380000     2.9712170000     2.8668270000
H       6.0874070000     2.6025040000     2.5870470000
C       6.0900510000     3.1912590000    -1.1084360000
H       5.8454970000     4.1772130000    -1.5177630000
H       7.1205230000     3.2426960000    -0.7463100000
H       6.0718280000     2.4957370000    -1.9534170000
C       7.0918150000     0.2737920000     0.4072970000
H       7.2741030000     0.9200670000    -0.4618700000
H       6.8068650000     0.9214620000     1.2383660000
H       8.1206220000    -0.0455310000     0.6184840000
C       5.4318550000    -0.4260780000    -2.4901740000
H       6.4338190000    -0.7648470000    -2.7714740000
H       4.7198210000    -1.1547820000    -2.8786650000
H       5.2455470000     0.5220570000    -2.9996040000
C       7.0484910000    -1.8442120000     2.8772720000
H       6.7408310000    -2.7989540000     3.3096070000
H       8.0883310000    -1.6761700000     3.1723970000
H       6.4450170000    -1.0627500000     3.3445450000
C       8.1014070000    -2.7341610000    -0.3379290000
H       7.6038430000    -3.0195660000    -1.2704410000
H       8.9335000000    -2.0799990000    -0.6141350000
H       8.5273270000    -3.6440070000     0.0888220000
C       2.2396910000    -6.0711980000    -1.1849530000
H       2.2424650000    -5.7203650000    -2.2220850000
H       3.2507510000    -6.4362990000    -0.9677480000
H       1.5729920000    -6.9353770000    -1.1337640000
C       0.8093580000    -5.0299370000     1.7851180000
H      -0.2769440000    -4.9122410000     1.6942450000
H       0.9992810000    -6.0472710000     2.1379600000
H       1.1341680000    -4.3453100000     2.5762580000
C      -1.1812790000    -5.7165210000    -1.4165080000
H      -0.4759840000    -6.1187520000    -2.1500420000
H      -0.9923080000    -6.2381900000    -0.4734170000
H      -2.1816720000    -5.9956390000    -1.7604900000
C      -1.1879190000    -2.7975680000    -3.0896750000
H      -0.3358590000    -3.0280450000    -3.7388700000
H      -2.0869130000    -3.0982570000    -3.6339020000
H      -1.2194170000    -1.7094410000    -2.9788070000
C      -4.1055010000    -5.3073850000     0.2851300000
H      -4.3545850000    -5.8499010000    -0.6345760000
H      -3.0659470000    -5.6358420000     0.4336630000
H      -4.6881990000    -5.7505880000     1.0946060000
C      -3.3036690000    -3.3717130000     2.8210320000
H      -4.2275930000    -3.6997980000     3.3022890000
H      -2.4923030000    -4.0139280000     3.1747080000
H      -3.0917560000    -2.3583560000     3.1713300000
C      -5.0853810000    -3.9030160000    -2.6445880000
H      -5.1287660000    -4.9116360000    -3.0652160000
H      -5.7711810000    -3.2786770000    -3.2216630000
H      -4.0765280000    -3.5172510000    -2.8110500000
C      -7.1504330000    -4.6564490000     0.0719130000
H      -8.0569470000    -4.3481510000    -0.4496720000
H      -7.1055400000    -5.7493310000     0.0458190000
H      -7.2562740000    -4.3632110000     1.1210240000
C      -7.9326140000    -1.5335480000    -0.0213150000
H      -8.6545570000    -2.2470680000     0.3767780000
H      -8.4152540000    -0.5499400000    -0.0476650000
H      -7.7364860000    -1.8010160000    -1.0659890000
C      -6.2416330000    -1.5785780000     2.9861930000
H      -6.9976510000    -0.9345050000     3.4458100000
H      -6.4648220000    -2.6054720000     3.2873010000
H      -5.2755390000    -1.3049290000     3.4151340000
C      -6.6292740000     2.4946410000    -1.1087110000
H      -7.6467400000     2.0938460000    -1.0447620000
H      -6.7116480000     3.5800010000    -1.2060910000
H      -6.1891120000     2.1168290000    -2.0366900000
C      -6.2666250000     2.2931470000     2.2860200000
H      -6.1086380000     3.3415670000     2.5553630000
H      -7.3405440000     2.0942830000     2.3697990000
H      -5.7628330000     1.6793970000     3.0393990000
C      -4.5883120000     5.2818360000     0.5047080000
H      -5.6669150000     5.0989390000     0.4930780000
H      -4.2658800000     5.2569660000     1.5516850000
H      -4.4283490000     6.3033170000     0.1437470000
C      -3.8248370000     3.8646490000    -2.5149950000
H      -3.0811020000     4.4427890000    -3.0728380000
H      -3.7565580000     2.8320300000    -2.8699440000
H      -4.8139800000     4.2371720000    -2.7947850000
C      -0.4489260000     5.5579390000    -2.9901690000
H      -1.2378560000     6.2234560000    -3.3557090000
H       0.5032640000     5.9831930000    -3.3191630000
H      -0.5766560000     4.5980650000    -3.4921420000
C      -0.4320070000     7.1464660000     0.0261100000
H       0.1563380000     7.9243430000    -0.4647980000
H      -1.4397920000     7.5418130000     0.1888220000
H       0.0014870000     6.9857760000     1.0197030000
C       5.9932880000    -4.9942110000     0.6390150000
H       6.8981900000    -5.3239590000     0.1269120000
H       6.2926360000    -4.5738750000     1.6048310000
H       5.3995670000    -5.8856550000     0.8689300000
C       4.8311350000    -3.8794140000    -2.4074990000
H       5.6839980000    -3.3760540000    -2.8676340000
H       4.8576850000    -4.9273340000    -2.7209100000
H       3.9203820000    -3.4418090000    -2.8220730000
C       2.3729910000     5.3240410000     2.5295510000
H       3.3937310000     5.5951100000     2.8186740000
H       1.7262710000     6.1545540000     2.8246710000
H       2.0882710000     4.4529140000     3.1195970000
C       2.8232680000     6.5835480000    -0.5991720000
H       2.3467490000     6.5143260000    -1.5831330000
H       2.5469700000     7.5505520000    -0.1737160000
H       3.9042040000     6.5942500000    -0.7734940000
178
n16m6_γ_o3_anion_phf E(M06-2X) = -7936.804940
O      -2.4014350000     4.2709350000    -0.4255520000
Al     -3.8273700000     3.9161590000     0.6349690000
O      -4.0848250000     2.1236370000     0.1726500000
O      -5.6034620000    -0.1361730000    -0.4771090000
Al     -5.6246290000     1.6639900000    -0.6377560000
Al      3.9285650000     3.3353610000     0.9013390000
O      -0.0722200000     3.8679940000    -1.2214620000
O       4.1102170000     1.6535890000     0.1227230000
O       2.3353670000     3.9984580000     0.2705310000
Al      1.5833230000     3.2074110000    -1.1570520000
Al      5.7860630000     1.0074550000     0.2273160000
Al     -1.5895140000     2.8545390000    -1.1987160000
Al      2.9056940000     0.5274150000    -0.6330800000
O      -1.3741490000     1.6941160000     0.1576860000
O       2.7217990000    -0.8914230000     0.4995180000
O       1.3915450000     1.5089530000    -0.5327420000
O       5.4755770000    -0.7704220000    -0.0128070000
Al      0.1849420000     1.0329350000     0.7157980000
Al      4.2955740000    -1.7243560000     0.9214380000
Al     -2.8937550000     0.8821200000     0.7225340000
Al      1.2321700000    -1.8240220000     0.9669550000
Al     -4.3845020000    -1.3015120000    -1.0304430000
Al     -0.3146520000    -4.3212880000    -0.2416380000
O      -2.8679190000    -0.5534320000    -0.3858600000
O       1.1764840000    -3.2298980000    -0.1763000000
O      -4.5179120000    -2.7427900000     0.0107930000
O      -0.0779600000    -0.7274250000     0.4046980000
O       4.0098500000    -3.3002220000     0.1324020000
O      -1.6331980000    -3.0543130000    -0.0497820000
Al     -1.3079040000    -1.4018270000    -0.7320970000
Al      2.6805010000    -3.7856430000    -1.0015590000
Al     -3.1058400000    -3.4536190000     0.9020750000
Al     -7.0412340000    -0.2727860000     0.6199570000
Al     -5.4009340000    -4.3232480000    -0.1579980000
Al      4.3158580000    -4.9956320000     0.7475770000
Al      6.8015830000    -0.9896740000    -1.2361750000
Al      1.8887820000     5.7115050000     0.6089760000
Al     -0.9183270000     5.3344510000    -0.5050550000
C       2.6612990000     3.3046500000    -2.7809670000
H       2.7298960000     4.3402970000    -3.1253440000
H       3.6820630000     2.9568330000    -2.5961780000
H       2.2545070000     2.7040520000    -3.5980360000
C      -2.1815440000     2.0340000000    -2.8588570000
H      -2.9894980000     1.3180040000    -2.6796950000
H      -2.5421090000     2.7678060000    -3.5827880000
H      -1.3617130000     1.4789590000    -3.3242850000
C       3.3832560000    -0.0224920000    -2.4458330000
H       2.5510210000     0.0957000000    -3.1448190000
H       4.2171100000     0.5699450000    -2.8358100000
H       3.6902700000    -1.0688850000    -2.4753770000
C       0.7443640000     1.4417970000     2.5354000000
H       0.8743840000     2.5203580000     2.6602130000
H       0.0185270000     1.1036810000     3.2789440000
H       1.7092370000     0.9810570000     2.7722210000
C      -2.8878590000     0.3468520000     2.5937030000
H      -2.7789550000     1.1958040000     3.2711810000
H      -3.8084890000    -0.1791820000     2.8583720000
H      -2.0610560000    -0.3454270000     2.7836250000
C      -4.3504860000    -1.6783230000    -2.9451230000
H      -3.6062360000    -2.4432640000    -3.1864640000
H      -5.3195700000    -2.0455150000    -3.2936790000
H      -4.1031430000    -0.7874090000    -3.5293270000
C      -0.6926970000    -1.3851530000    -2.5852790000
H      -1.4668540000    -1.0673920000    -3.2869490000
H       0.1554160000    -0.6999440000    -2.6897770000
H      -0.3488230000    -2.3772690000    -2.8923200000
C       1.0935800000    -2.2962170000     2.8565040000
H       0.5847870000    -3.2554890000     2.9878000000
H       2.0596060000    -2.3635320000     3.3607840000
H       0.5063510000    -1.5352280000     3.3797700000
C       4.7821580000    -1.7887240000     2.8123270000
H       4.3305920000    -2.6188250000     3.3579200000
H       5.8679820000    -1.8670730000     2.9224500000
H       4.4738260000    -0.8637180000     3.3107700000
C      -3.2680830000     3.9767640000     2.5306130000
H      -3.2010590000     4.9998970000     2.9145840000
H      -3.9890440000     3.4491700000     3.1635190000
H      -2.2928700000     3.5034380000     2.6911680000
C      -5.4371430000     4.9361150000     0.1122810000
H      -6.2322180000     4.8728430000     0.8604250000
H      -5.1552740000     5.9923710000     0.0409870000
H      -5.8655650000     4.6671510000    -0.8575740000
C      -7.1730830000     1.9886730000     0.7139930000
H      -6.7044940000     2.3737320000     1.6235490000
H      -7.5452030000     2.8530580000     0.1506410000
H      -8.1237900000     1.5434890000     1.0446260000
C      -5.8446290000     2.3662470000    -2.4471550000
H      -6.8264110000     2.8223590000    -2.5983720000
H      -5.0879120000     3.1222180000    -2.6721480000
H      -5.7364850000     1.5657780000    -3.1848480000
C      -6.7094190000    -4.5097880000     1.2933350000
H      -7.4936940000    -3.7496920000     1.2144550000
H      -7.2009280000    -5.4860090000     1.3022180000
H      -6.2306320000    -4.3681750000     2.2675560000
C      -5.7324150000    -4.8629760000    -2.0109270000
H      -6.0389840000    -5.9109790000    -2.0692820000
H      -6.5304180000    -4.2679420000    -2.4644060000
H      -4.8420410000    -4.7388730000    -2.6328910000
C      -3.5772560000    -5.4503640000     0.4138110000
H      -3.0014470000    -5.7144200000    -0.4786820000
H      -3.0034570000    -5.7909890000     1.2829540000
H      -4.4128940000    -6.1657280000     0.4402020000
C      -2.9583310000    -3.1841080000     2.8317350000
H      -3.7421210000    -2.5331980000     3.2247450000
H      -3.0324970000    -4.1414690000     3.3558240000
H      -1.9963590000    -2.7380680000     3.0981560000
C      -0.4659300000    -5.1482830000    -2.0343850000
H      -0.4241920000    -6.2410130000    -1.9939750000
H      -1.4359770000    -4.8791520000    -2.4672940000
H       0.2914430000    -4.8179520000    -2.7510190000
C      -0.2862710000    -5.5071450000     1.3438660000
H      -0.8245110000    -5.1102120000     2.2114100000
H      -0.6949710000    -6.4980130000     1.1262260000
H       0.7520180000    -5.6486500000     1.6650850000
C       2.8931580000    -5.8560760000    -0.7019990000
H       2.9325610000    -6.6072010000     0.0991370000
H       1.8443560000    -5.9563970000    -1.0140530000
H       3.4874610000    -6.2477250000    -1.5308700000
C       2.7754000000    -3.4940480000    -2.9281200000
H       3.7799420000    -3.2308380000    -3.2647330000
H       2.4858200000    -4.4102450000    -3.4505560000
H       2.0979730000    -2.6995250000    -3.2493610000
C       3.6011020000    -5.2751230000     2.5542220000
H       3.2904720000    -6.3127940000     2.7086230000
H       4.3422490000    -5.0418040000     3.3232950000
H       2.7280560000    -4.6409510000     2.7373350000
C       6.0418550000    -5.7070640000     0.1524880000
H       6.8653150000    -5.2673960000     0.7231370000
H       6.1045960000    -6.7910240000     0.2799890000
H       6.2210540000    -5.4852430000    -0.9031510000
C       6.7711110000     1.5268790000     1.8331680000
H       6.4468700000     0.9176460000     2.6823160000
H       7.8428620000     1.3588660000     1.6986360000
H       6.6295200000     2.5726670000     2.1124130000
C       6.8653430000     1.2682680000    -1.5170780000
H       7.8524310000     1.6530030000    -1.2544470000
H       6.9689750000     0.7972690000    -2.5062290000
H       6.2403230000     2.1351870000    -1.7791950000
C       5.3352370000     4.4212990000     0.0081280000
H       6.3555890000     4.0417210000     0.1281530000
H       5.1330580000     4.4772020000    -1.0680960000
H       5.3450660000     5.4515340000     0.3797230000
C       3.8978040000     3.1752140000     2.8696600000
H       4.6731270000     3.8009380000     3.3227540000
H       2.9402790000     3.4804330000     3.2987020000
H       4.0840750000     2.1446470000     3.1880060000
C      -1.2834190000     6.9757990000    -1.4967170000
H      -0.7988500000     7.8502100000    -1.0589810000
H      -0.9409740000     6.8986060000    -2.5319170000
H      -2.3607470000     7.1591240000    -1.5210380000
C      -0.2053740000     5.6114350000     1.4080000000
H       0.0056940000     6.5965480000     1.8339850000
H      -1.2782490000     5.4895560000     1.6281550000
H       0.2219110000     4.8449370000     2.0648570000
C      -8.5993330000    -0.9416010000    -0.3644070000
H      -9.5088730000    -0.9528100000     0.2413440000
H      -8.7951520000    -0.3371820000    -1.2546870000
H      -8.4290060000    -1.9677690000    -0.7065780000
C      -6.6077890000    -0.7975140000     2.4552990000
H      -5.8924540000    -1.6263080000     2.4280360000
H      -6.1538550000     0.0119240000     3.0322580000
H      -7.4895710000    -1.1458470000     2.9988160000
C       8.5320260000    -1.3083140000    -0.3659120000
H       9.3646740000    -0.9975070000    -1.0032370000
H       8.6202610000    -0.7709050000     0.5819200000
H       8.6700500000    -2.3727040000    -0.1525940000
C       6.3799030000    -1.9386010000    -2.8946040000
H       5.9701500000    -2.9241150000    -2.6509490000
H       5.6624870000    -1.4354370000    -3.5436940000
H       7.2982710000    -2.1068550000    -3.4644140000
C       2.7667370000     6.4239900000     2.2122270000
H       2.4172880000     5.9337440000     3.1244120000
H       3.8519330000     6.2950800000     2.1738410000
H       2.5696700000     7.4952110000     2.3151670000
C       1.9553540000     6.6919710000    -1.0994860000
H       3.0188030000     6.7204970000    -1.3669020000
H       1.4350840000     6.2403450000    -1.9480480000
H       1.6113220000     7.7249360000    -1.0165950000
178
n16m6_γ_o4a_anion_phf E(M06-2X) = -7936.807650
O      -2.1039850000     4.4480500000    -0.5309970000
Al     -3.6714420000     4.2539980000     0.3668920000
O      -3.9798820000     2.4370210000     0.1016330000
O      -5.5540500000     0.1640630000    -0.1058480000
Al     -5.7461670000     1.9851520000    -0.2169060000
Al      4.1410740000     3.1139800000     0.9226430000
O       0.2165960000     3.9141860000    -1.2622940000
O       4.2161990000     1.4227390000     0.1416330000
O       2.5984530000     3.8758400000     0.2811930000
Al      1.8224770000     3.1464920000    -1.1653210000
Al      5.8395010000     0.6562340000     0.2574550000
Al     -1.3603950000     2.9931580000    -1.2825140000
Al      2.9414350000     0.3840290000    -0.6226340000
O      -1.2526570000     1.8381900000     0.0908680000
O       2.6514740000    -1.0121970000     0.5175900000
O       1.4979990000     1.4656940000    -0.5429480000
O       5.4045160000    -1.0956020000     0.0098910000
Al      0.2495590000     1.0969890000     0.7004330000
Al      4.1562320000    -1.9647000000     0.9366050000
Al     -2.8400520000     1.1931840000     0.6869120000
Al      1.1014570000    -1.8324330000     0.9827810000
Al     -4.4419700000    -0.8281860000    -1.0660900000
Al     -0.6499290000    -4.1939070000    -0.2458400000
O      -2.8878260000    -0.2996930000    -0.3769730000
O       0.9120370000    -3.2110500000    -0.1823410000
O      -4.8943650000    -2.3059290000     0.0382860000
O      -0.1266760000    -0.6495900000     0.4163950000
O       3.7336550000    -3.5090480000     0.1432740000
O      -1.9025250000    -2.8363610000    -0.0623630000
Al     -1.3813640000    -1.2239880000    -0.7315680000
Al      2.3760540000    -3.8901330000    -0.9974570000
Al     -3.4054080000    -3.1167860000     0.8717900000
Al     -6.3955610000    -1.1463860000     0.8177280000
Al     -5.6186710000    -4.0104520000    -0.3998010000
Al      3.9224120000    -5.2256990000     0.7457760000
Al      6.7203390000    -1.4021810000    -1.2078280000
Al      2.2251650000     5.6047990000     0.6389030000
Al     -0.5614090000     5.4172450000    -0.5407500000
C       2.9327150000     3.1622520000    -2.7702160000
H       3.0745030000     4.1890940000    -3.1186260000
H       3.9250810000     2.7484880000    -2.5678840000
H       2.4990460000     2.5853600000    -3.5905990000
C      -1.9792900000     2.2042160000    -2.9472530000
H      -2.7864210000     1.4916730000    -2.7533140000
H      -2.3611800000     2.9576280000    -3.6395960000
H      -1.1802750000     1.6561980000    -3.4537210000
C       3.3881580000    -0.2093370000    -2.4293280000
H       2.5644280000    -0.0494450000    -3.1302020000
H       4.2545190000     0.3309940000    -2.8239970000
H       3.6347710000    -1.2717180000    -2.4501090000
C       0.8346670000     1.4636320000     2.5206860000
H       0.9917380000     2.5341520000     2.6755720000
H       0.1170710000     1.1182840000     3.2680030000
H       1.7942940000     0.9764510000     2.7255290000
C      -2.7820620000     0.7581900000     2.5868880000
H      -2.4125560000     1.6110770000     3.1618170000
H      -3.7672410000     0.5052180000     2.9835260000
H      -2.1181060000    -0.0895190000     2.7845220000
C      -4.5679480000    -1.1328600000    -2.9740910000
H      -3.8572220000    -1.8894560000    -3.3154350000
H      -5.5697450000    -1.4666580000    -3.2536970000
H      -4.3575560000    -0.2117630000    -3.5236120000
C      -0.7866270000    -1.2572380000    -2.5885830000
H      -1.5505840000    -0.9152550000    -3.2904710000
H       0.0855330000    -0.6055110000    -2.7069450000
H      -0.4823430000    -2.2644400000    -2.8870980000
C       0.9196250000    -2.3124620000     2.8659080000
H       0.3708170000    -3.2505390000     2.9876730000
H       1.8755670000    -2.4213660000     3.3818930000
H       0.3580970000    -1.5301380000     3.3855020000
C       4.6334530000    -2.0851210000     2.8269810000
H       4.1245190000    -2.8888160000     3.3615990000
H       5.7110680000    -2.2396480000     2.9372250000
H       4.3892580000    -1.1474200000     3.3369750000
C      -3.3436530000     4.5258000000     2.3007710000
H      -3.2143540000     5.5789780000     2.5708170000
H      -4.1939410000     4.1493130000     2.8791500000
H      -2.4571640000     3.9875150000     2.6541020000
C      -5.0860750000     5.2884640000    -0.5403570000
H      -6.1018820000     5.0836770000    -0.1923910000
H      -4.9014960000     6.3566180000    -0.3833210000
H      -5.0652220000     5.1114550000    -1.6195200000
C      -6.8699950000     2.4587060000     1.3365660000
H      -6.3826890000     2.1293030000     2.2613140000
H      -7.0640950000     3.5293330000     1.4374430000
H      -7.8445060000     1.9588210000     1.2917030000
C      -6.2268040000     2.3926010000    -2.0873580000
H      -6.8702980000     1.6103640000    -2.5034260000
H      -6.7528580000     3.3447460000    -2.1898010000
H      -5.3328270000     2.4500370000    -2.7182470000
C      -6.9972930000    -4.5105380000     0.9062940000
H      -8.0012700000    -4.4250110000     0.4872840000
H      -6.8592980000    -5.5517000000     1.2124330000
H      -6.9769540000    -3.9093030000     1.8203220000
C      -5.6933640000    -4.3528100000    -2.3193050000
H      -5.8816090000    -5.4164100000    -2.4925450000
H      -6.4922980000    -3.7974960000    -2.8159660000
H      -4.7558460000    -4.1003570000    -2.8201260000
C      -3.8403260000    -5.0714460000     0.2400460000
H      -3.2107310000    -5.2890670000    -0.6259170000
H      -3.2839400000    -5.3880010000     1.1319660000
H      -4.6266840000    -5.8367640000     0.2373180000
C      -3.3456020000    -2.8530590000     2.7946060000
H      -3.7077730000    -1.8667260000     3.0869360000
H      -3.9618260000    -3.5954880000     3.3099460000
H      -2.3215300000    -2.9512250000     3.1652210000
C      -0.8645650000    -4.9888620000    -2.0464380000
H      -0.9876630000    -6.0756810000    -2.0061260000
H      -1.7623390000    -4.5797550000    -2.5230710000
H      -0.0369020000    -4.7817260000    -2.7306970000
C      -0.6668440000    -5.3840550000     1.3353810000
H      -1.1966120000    -4.9859600000     2.2072350000
H      -1.0990210000    -6.3627530000     1.1072070000
H       0.3663090000    -5.5550210000     1.6583250000
C       2.4192790000    -5.9685080000    -0.6971100000
H       2.4155460000    -6.7179110000     0.1067330000
H       1.3622890000    -5.9969150000    -0.9954070000
H       2.9745580000    -6.4044560000    -1.5308880000
C       2.5095980000    -3.6020080000    -2.9220430000
H       3.5374970000    -3.4242350000    -3.2445670000
H       2.1504940000    -4.4878020000    -3.4535300000
H       1.9081130000    -2.7504350000    -3.2476700000
C       3.2120620000    -5.4684100000     2.5590440000
H       2.8135720000    -6.4768320000     2.7047880000
H       3.9839600000    -5.3135670000     3.3175840000
H       2.4026150000    -4.7620450000     2.7674920000
C       5.5784450000    -6.0606590000     0.1156920000
H       6.4434450000    -5.6878400000     0.6721840000
H       5.5616330000    -7.1470050000     0.2369670000
H       5.7538880000    -5.8467990000    -0.9422260000
C       6.8490160000     1.1008130000     1.8698980000
H       6.4718570000     0.5206330000     2.7174710000
H       7.9060360000     0.8514580000     1.7457830000
H       6.7843190000     2.1551460000     2.1453970000
C       6.9453740000     0.8421870000    -1.4805960000
H       7.9547530000     1.1574830000    -1.2104340000
H       7.0225410000     0.3713430000    -2.4722280000
H       6.3824930000     1.7511570000    -1.7414530000
C       5.6249520000     4.1075430000     0.0489690000
H       6.6172520000     3.6634530000     0.1824410000
H       5.4421870000     4.1810950000    -1.0294920000
H       5.6936860000     5.1334490000     0.4265920000
C       4.0898190000     2.9479660000     2.8900430000
H       4.8935750000     3.5316020000     3.3496610000
H       3.1466380000     3.3000110000     3.3145340000
H       4.2213950000     1.9080970000     3.2054330000
C      -0.8009210000     7.1127560000    -1.4777050000
H      -0.2835440000     7.9409480000    -0.9904460000
H      -0.4309900000     7.0573780000    -2.5046740000
H      -1.8657960000     7.3554520000    -1.5251750000
C       0.1243670000     5.5934370000     1.3994550000
H       0.3410170000     6.5605070000     1.8617220000
H      -0.9583940000     5.4821760000     1.5769880000
H       0.5123680000     4.8005330000     2.0493210000
C       8.4147140000    -1.8529770000    -0.3251780000
H       9.2737970000    -1.6111330000    -0.9572130000
H       8.5392350000    -1.3226110000     0.6225520000
H       8.4661400000    -2.9246340000    -0.1093920000
C       6.2408050000    -2.3180100000    -2.8697660000
H       5.7510710000    -3.2672410000    -2.6294110000
H       5.5728150000    -1.7608670000    -3.5274750000
H       7.1485330000    -2.5613080000    -3.4293830000
C      -7.9881690000    -1.6294910000    -0.2317020000
H      -8.7132210000    -2.2306260000     0.3184580000
H      -8.4814280000    -0.6930830000    -0.5158760000
H      -7.7699850000    -2.1513570000    -1.1707630000
C      -6.4032800000    -1.0953560000     2.7707980000
H      -7.3998640000    -0.7867310000     3.1009470000
H      -6.2014080000    -2.0720840000     3.2166250000
H      -5.6887540000    -0.3868470000     3.1911580000
C       3.1192150000     6.2538340000     2.2603320000
H       4.1992230000     6.0855860000     2.2214660000
H       2.9624280000     7.3296160000     2.3829600000
H       2.7495370000     5.7602400000     3.1626120000
C       2.3914150000     6.5933170000    -1.0597860000
H       2.1077660000     7.6446340000    -0.9800480000
H       3.4618570000     6.5588290000    -1.2974320000
H       1.8692500000     6.1780430000    -1.9257400000
178
n16m6_γ_o4b_anion_phf E(M06-2X) = -7936.807547
O       2.7215930000     4.1519830000     0.3876680000
Al      4.1919790000     3.6744950000    -0.5492510000
O       4.2762730000     1.8503280000    -0.1251450000
O       5.5665410000    -0.5895290000     0.2714960000
Al      5.8380190000     1.1903100000     0.4769950000
Al     -3.7501000000     3.5586410000    -0.7739530000
O       0.3738610000     3.9619830000     1.2053510000
O      -3.9950690000     1.9866170000     0.1728890000
O      -2.0827600000     4.1741630000    -0.2412180000
Al     -1.3292990000     3.4199130000     1.2014260000
Al     -5.7593350000     1.4727490000     0.3849250000
Al      1.8159240000     2.8448110000     1.2372820000
Al     -2.7882330000     0.8038240000     0.7712700000
O       1.5321850000     1.6515670000    -0.0774890000
O      -2.7354520000    -0.5251850000    -0.5113450000
O      -1.2312660000     1.7003700000     0.6170580000
O      -5.4695510000    -0.3296260000     0.1615730000
Al     -0.0790670000     1.1481510000    -0.6415640000
Al     -4.3608530000    -1.0478080000    -1.0314820000
Al      2.9710100000     0.7208650000    -0.6565050000
Al     -1.3395190000    -1.5823700000    -0.9807510000
Al      4.3017970000    -1.6087730000     0.9930190000
Al     -0.1803700000    -4.2227120000     0.2167630000
O       2.8216100000    -0.7370220000     0.4221830000
O      -1.5844890000    -2.9942680000     0.1253780000
O       4.1744510000    -3.1231470000     0.0604180000
O       0.0282270000    -0.6318980000    -0.3320140000
O      -4.5647000000    -2.7013790000    -0.0660680000
O       1.2671890000    -3.0994620000     0.0577560000
Al      1.1955520000    -1.4323500000     0.7821860000
Al     -3.1258210000    -3.3918510000     0.9561950000
Al      2.7110040000    -3.6642270000    -0.8647020000
Al      6.9635090000    -0.8764310000    -0.8506700000
Al      4.8205960000    -4.8027070000     0.3315570000
Al     -4.8575410000    -4.4117630000    -0.8496890000
Al     -6.2482470000    -1.8567080000     0.7429480000
Al      1.3083990000     5.3149070000     0.3791630000
C      -2.3405180000     3.6386560000     2.8555410000
H      -2.3731290000     4.6953550000     3.1357830000
H      -3.3754080000     3.3043060000     2.7307120000
H      -1.9090310000     3.0855640000     3.6934850000
C       2.3933710000     2.0550750000     2.9177910000
H       2.9981210000     2.7472630000     3.5079680000
H       1.5426990000     1.7510990000     3.5334420000
H       2.9934360000     1.1581520000     2.7340680000
C      -3.0579170000     0.0802220000     2.5591400000
H      -2.2682890000    -0.6270940000     2.8262000000
H      -3.0413820000     0.8839690000     3.2996920000
H      -4.0164280000    -0.4333950000     2.6547360000
C      -0.5705360000     1.5854270000    -2.4760890000
H      -0.9643990000     2.6031650000    -2.5395970000
H       0.2833090000     1.5032340000    -3.1538630000
H      -1.3576030000     0.9265710000    -2.8560520000
C       2.9441610000     0.1962090000    -2.5307880000
H       2.9369990000     1.0486120000    -3.2126710000
H       3.8242260000    -0.4099840000    -2.7632850000
H       2.0669830000    -0.4217680000    -2.7492540000
C       4.4646980000    -1.8471190000     2.9233940000
H       3.7615410000    -2.5888580000     3.3103800000
H       5.4712080000    -2.1841270000     3.1880460000
H       4.2851880000    -0.9095660000     3.4576180000
C       0.6456030000    -1.3812150000     2.6504610000
H       1.4658520000    -1.5944130000     3.3397390000
H       0.2485190000    -0.3931620000     2.9021570000
H      -0.1475060000    -2.1112820000     2.8403420000
C      -1.1662920000    -2.0257950000    -2.8746420000
H      -0.9368000000    -3.0826750000    -3.0321280000
H      -2.0541790000    -1.7871400000    -3.4639760000
H      -0.3410760000    -1.4418200000    -3.2940120000
C      -4.8310330000    -1.0321200000    -2.9114750000
H      -4.3048730000    -1.7678930000    -3.5180060000
H      -5.9049090000    -1.1973310000    -3.0306730000
H      -4.6083400000    -0.0414680000    -3.3194510000
C       3.8090850000     3.8160580000    -2.4836570000
H       3.8208820000     4.8526220000    -2.8358980000
H       4.5484780000     3.2700550000    -3.0785060000
H       2.8281260000     3.3981680000    -2.7359160000
C       5.8132090000     4.5199140000     0.1975750000
H       6.7665850000     4.1011210000    -0.1382890000
H       5.8192580000     5.5752800000    -0.0948460000
H       5.8064300000     4.4912960000     1.2907240000
C       7.2905840000     1.3606240000    -1.0094170000
H       6.7558090000     2.0649780000    -1.6570840000
H       8.0437330000     1.9237500000    -0.4502930000
H       7.8984900000     0.8054980000    -1.7400410000
C       6.4101130000     1.7773630000     2.2461830000
H       6.8722740000     0.9476650000     2.7885880000
H       7.1380870000     2.5898560000     2.1936150000
H       5.5633510000     2.1314950000     2.8401660000
C       6.2044180000    -5.2076230000    -0.9989650000
H       7.0771650000    -4.5596270000    -0.8699250000
H       6.5563570000    -6.2410390000    -0.9464580000
H       5.8294420000    -5.0336030000    -2.0124790000
C       4.8961140000    -5.3374420000     2.2132980000
H       5.1018850000    -6.4064970000     2.3150310000
H       5.6801170000    -4.8020670000     2.7556980000
H       3.9512720000    -5.1301940000     2.7231770000
C       2.9116950000    -5.6996900000    -0.3672480000
H       2.2662540000    -5.9008280000     0.4933330000
H       2.3479610000    -5.9716390000    -1.2668400000
H       3.6623170000    -6.5042790000    -0.3595400000
C       2.6331650000    -3.3626480000    -2.7928670000
H       3.4266660000    -2.7032520000    -3.1489220000
H       2.7253050000    -4.3097640000    -3.3325310000
H       1.6796010000    -2.9121440000    -3.0816520000
C      -0.1403290000    -5.0813860000     1.9984350000
H      -0.1323750000    -6.1726970000     1.9128890000
H       0.7846730000    -4.7913280000     2.5087380000
H      -0.9584640000    -4.8175800000     2.6735480000
C      -0.3198290000    -5.3603990000    -1.3980880000
H       0.3191690000    -5.0387730000    -2.2274060000
H      -0.0825450000    -6.4070550000    -1.1871510000
H      -1.3483420000    -5.3293190000    -1.7755320000
C      -3.4745160000    -5.4073910000     0.4957070000
H      -3.4666070000    -6.0859390000    -0.3683080000
H      -2.4536320000    -5.5561890000     0.8727930000
H      -4.1272500000    -5.8519310000     1.2496200000
C      -3.2001880000    -3.2732720000     2.8983110000
H      -3.9604500000    -2.5958960000     3.2787870000
H      -3.4066760000    -4.2684590000     3.3039750000
H      -2.2400120000    -2.9463770000     3.3019310000
C      -4.1442720000    -4.4448650000    -2.6682070000
H      -3.9216810000    -5.4754200000    -2.9612020000
H      -4.8534570000    -4.0455660000    -3.3968550000
H      -3.2156280000    -3.8741560000    -2.7630740000
C      -6.5069800000    -5.2827090000    -0.2594510000
H      -7.3469430000    -5.1026130000    -0.9314110000
H      -6.3378020000    -6.3632090000    -0.2189760000
H      -6.8132280000    -4.9686350000     0.7432380000
C      -6.8153990000     2.0634640000    -1.1756550000
H      -7.8351640000     1.6711120000    -1.0989720000
H      -6.8890780000     3.1477940000    -1.2878880000
H      -6.3883990000     1.6658580000    -2.1027820000
C      -6.4031530000     1.7395120000     2.2291400000
H      -6.6810980000     2.7784650000     2.4270230000
H      -7.2844490000     1.1242320000     2.4415110000
H      -5.6326420000     1.4624390000     2.9552820000
C      -5.0388820000     4.9045340000    -0.0771950000
H      -5.6978940000     5.2860210000    -0.8628480000
H      -5.6814830000     4.4975150000     0.7110000000
H      -4.5197700000     5.7657340000     0.3581080000
C      -3.7528440000     3.1354240000    -2.7051440000
H      -4.7485170000     3.3070470000    -3.1255860000
H      -3.0435820000     3.7370030000    -3.2801950000
H      -3.5003770000     2.0848020000    -2.8788130000
C       1.8189450000     6.9981020000     1.2296810000
H       1.4550440000     7.8713130000     0.6849800000
H       1.4317450000     7.0677450000     2.2492290000
H       2.9087720000     7.0623330000     1.2863440000
C       0.5706970000     5.4794420000    -1.5322520000
H       0.0388890000     4.7075640000    -2.1010490000
H       0.4317570000     6.4429740000    -2.0308210000
H       1.6146560000     5.2306480000    -1.7856990000
C       8.5369970000    -1.5100130000     0.1332170000
H       9.4333210000    -1.5465480000    -0.4910850000
H       8.7523740000    -0.8648210000     0.9899740000
H       8.3754760000    -2.5193610000     0.5244680000
C       6.4415480000    -1.5524030000    -2.6123770000
H       5.6595370000    -2.3084120000    -2.4883110000
H       6.0465860000    -0.7746250000    -3.2704650000
H       7.2798930000    -2.0310830000    -3.1246220000
C      -7.6814410000    -2.2838480000    -0.5355070000
H      -7.3237980000    -2.6101040000    -1.5178500000
H      -8.3724070000    -3.0462010000    -0.1714390000
H      -8.2556270000    -1.3664880000    -0.7064300000
C      -6.4860170000    -2.1813010000     2.6550190000
H      -7.5502630000    -2.0586040000     2.8783460000
H      -6.2124880000    -3.1988530000     2.9465160000
H      -5.9354410000    -1.4876820000     3.2929480000
Al     -1.5194500000     5.8168650000    -0.7023260000
C      -2.3756750000     6.5007610000    -2.3271730000
H      -3.4637880000     6.3997730000    -2.2665980000
H      -2.1527510000     7.5621980000    -2.4685770000
H      -2.0499880000     5.9710950000    -3.2257670000
C      -1.4219330000     6.9160060000     0.9315260000
H      -0.9358960000     7.8810750000     0.7759410000
H      -2.4641900000     7.1160780000     1.2067850000
H      -0.9567120000     6.4518010000     1.8051330000
178
n16m6_γ_2o4_anion_phf E(M06-2X) = -7936.808780
O       2.4479420000     4.3628740000     0.4328780000
Al      3.9977960000     3.9859580000    -0.4386500000
O       4.1691190000     2.1658250000    -0.0760150000
O       5.5214100000    -0.2368560000     0.1403850000
Al      5.8869630000     1.5624820000     0.2360590000
Al     -3.9746890000     3.3212230000    -0.8029590000
O       0.0970100000     4.0394750000     1.2023640000
O      -4.1186080000     1.7492510000     0.1686440000
O      -2.3564590000     4.0563410000    -0.2729110000
Al     -1.5646470000     3.3830510000     1.1894900000
Al     -5.8397320000     1.1110710000     0.3886820000
Al      1.6110790000     3.0206230000     1.2872240000
Al     -2.8291460000     0.6615230000     0.7728260000
O       1.4229020000     1.8034780000    -0.0224830000
O      -2.6785580000    -0.6601010000    -0.5143750000
O      -1.3422670000     1.6668720000     0.6233510000
O      -5.4169240000    -0.6679330000     0.1693200000
Al     -0.1398800000     1.2115860000    -0.6268150000
Al     -4.2637260000    -1.2972070000    -1.0312460000
Al      2.9332740000     0.9885440000    -0.5928680000
Al     -1.2101370000    -1.6059760000    -0.9816270000
Al      4.3651920000    -1.1634050000     1.1196050000
Al      0.1748530000    -4.1315710000     0.2649330000
O       2.8419370000    -0.4712460000     0.5198280000
O      -1.3201720000    -3.0221890000     0.1440880000
O       4.6276690000    -2.6313100000    -0.0533070000
O       0.0799030000    -0.5626950000    -0.3220920000
O      -4.3290760000    -2.9645310000    -0.0690880000
O       1.5652370000    -2.9039490000     0.1249150000
Al      1.2587580000    -1.2538250000     0.8398720000
Al     -2.8419660000    -3.5504010000     0.9492350000
Al      3.0437440000    -3.3524350000    -0.7949990000
Al      6.2311170000    -1.6012120000    -0.8146150000
Al      5.2820840000    -4.3950310000     0.2598830000
Al     -4.5039860000    -4.6853480000    -0.8590760000
Al     -6.0742830000    -2.2501710000     0.7519390000
Al      0.9635530000     5.4250000000     0.3539640000
C      -2.6000040000     3.5442150000     2.8349110000
H      -2.7104120000     4.5986630000     3.1036660000
H      -3.6072010000     3.1339560000     2.7101440000
H      -2.1328970000     3.0333880000     3.6806590000
C       2.1885360000     2.2803570000     2.9918990000
H       2.7003100000     1.3248540000     2.8409690000
H       2.8816640000     2.9504340000     3.5056450000
H       1.3462570000     2.0949430000     3.6635670000
C      -3.0564980000    -0.0743730000     2.5617900000
H      -2.2381780000    -0.7464850000     2.8320630000
H      -3.0712710000     0.7343490000     3.2972950000
H      -3.9932320000    -0.6254450000     2.6629370000
C      -0.6256330000     1.6428580000    -2.4649330000
H      -1.2056650000     2.5682610000    -2.5000650000
H       0.2601570000     1.7676510000    -3.0934910000
H      -1.2493450000     0.8706510000    -2.9259760000
C       2.8555610000     0.3632590000    -2.4377150000
H       2.9670230000     1.1654800000    -3.1701730000
H       3.6444520000    -0.3684820000    -2.6255870000
H       1.9045760000    -0.1434660000    -2.6346750000
C       4.5133510000    -1.5745440000     3.0060720000
H       3.8060050000    -2.3532750000     3.3039520000
H       5.5159000000    -1.9249880000     3.2613880000
H       4.3011870000    -0.6896410000     3.6114400000
C       0.6666740000    -1.2416880000     2.6931780000
H       1.4723960000    -1.4511570000     3.4007950000
H       0.2525290000    -0.2604910000     2.9454440000
H      -0.1213800000    -1.9815710000     2.8590510000
C      -0.9767030000    -2.0597340000    -2.8661350000
H      -0.6744520000    -3.1009540000    -3.0044040000
H      -1.8668890000    -1.8894320000    -3.4750820000
H      -0.1845770000    -1.4291870000    -3.2816860000
C      -4.7378800000    -1.3170990000    -2.9096770000
H      -4.1085220000    -1.9529090000    -3.5308680000
H      -5.7750380000    -1.6383720000    -3.0351200000
H      -4.6658400000    -0.2958160000    -3.2957580000
C       3.6865630000     4.1630650000    -2.3860490000
H       3.5840640000     5.2026350000    -2.7139850000
H       4.5229570000     3.7312840000    -2.9453600000
H       2.7826980000     3.6305970000    -2.7046430000
C       5.4914470000     4.9413080000     0.4277780000
H       6.4877890000     4.6332710000     0.1001160000
H       5.4017060000     6.0133180000     0.2226450000
H       5.4482330000     4.8159870000     1.5137850000
C       7.0386750000     1.9071350000    -1.3311600000
H       6.5118430000     1.6209510000    -2.2487100000
H       7.3381420000     2.9520320000    -1.4429850000
H       7.9588620000     1.3127480000    -1.2909700000
C       6.4192630000     1.9364570000     2.0969080000
H       7.1139660000     1.1744200000     2.4651240000
H       6.9018170000     2.9097620000     2.2128590000
H       5.5461430000     1.9291650000     2.7591110000
C       6.3321910000    -1.5281320000    -2.7618430000
H       5.5818300000    -0.9003560000    -3.2423180000
H       7.3126690000    -1.1179890000    -3.0246120000
H       6.2748990000    -2.5276160000    -3.2004540000
C       7.7282220000    -2.2563790000     0.2885480000
H       8.1555490000    -3.2311830000     0.0503710000
H       8.5323250000    -1.5205400000     0.1658790000
H       7.4781650000    -2.2464480000     1.3546480000
C       6.1999790000    -4.9737390000    -1.3790990000
H       7.1628630000    -4.5019690000    -1.5775300000
H       6.3744210000    -6.0533680000    -1.3273040000
H       5.5637240000    -4.8018520000    -2.2544040000
C       5.7493750000    -4.7753030000     2.1139630000
H       5.9229380000    -5.8482930000     2.2361780000
H       6.6603480000    -4.2609480000     2.4264430000
H       4.9531200000    -4.4917300000     2.8058420000
C       3.3188340000    -5.2750440000     0.0060010000
H       2.7939700000    -5.3145000000     0.9635720000
H       2.6124080000    -5.6061970000    -0.7666130000
H       4.0056640000    -6.1324900000     0.0007380000
C       2.9706740000    -3.2248060000    -2.7341240000
H       3.8319390000    -2.6962970000    -3.1472960000
H       2.9515120000    -4.2231390000    -3.1808550000
H       2.0697620000    -2.6988180000    -3.0602030000
C       0.2599820000    -4.9494290000     2.0624910000
H       0.6057850000    -5.9859760000     1.9958500000
H       0.9832290000    -4.4047360000     2.6790450000
H      -0.6752560000    -4.9650030000     2.6273250000
C       0.1205650000    -5.2866380000    -1.3414940000
H       0.7577950000    -4.9527840000    -2.1667580000
H       0.3891690000    -6.3230730000    -1.1164520000
H      -0.9025500000    -5.2978110000    -1.7341930000
C      -3.0284350000    -5.5815190000     0.4650080000
H      -2.9922960000    -6.2469760000    -0.4086080000
H      -1.9913810000    -5.6649990000     0.8154650000
H      -3.6324430000    -6.0818230000     1.2245410000
C      -2.9461280000    -3.4490390000     2.8908060000
H      -3.7084940000    -2.7686380000     3.2612640000
H      -3.1664340000    -4.4444940000     3.2884270000
H      -1.9908660000    -3.1315770000     3.3134230000
C      -3.8064700000    -4.6532190000    -2.6834080000
H      -3.5266980000    -5.6643740000    -2.9941130000
H      -4.5426550000    -4.2839240000    -3.4009970000
H      -2.9136520000    -4.0274880000    -2.7766620000
C      -6.0712600000    -5.6829990000    -0.2480740000
H      -6.9290630000    -5.5744450000    -0.9127150000
H      -5.8158490000    -6.7461990000    -0.2040590000
H      -6.3923180000    -5.3884800000     0.7559640000
C      -7.4724090000    -2.7844660000    -0.5250390000
H      -8.1050970000    -3.5945120000    -0.1580390000
H      -8.1123170000    -1.9119800000    -0.6973360000
H      -7.0939180000    -3.0859160000    -1.5074490000
C      -6.2791560000    -2.6016360000     2.6628270000
H      -5.9162230000    -3.5920820000     2.9497610000
H      -5.7911150000    -1.8655300000     3.3039420000
H      -7.3498660000    -2.5745220000     2.8873100000
C      -6.9485400000     1.6120180000    -1.1664970000
H      -7.9391770000     1.1542820000    -1.0724680000
H      -7.0944340000     2.6879280000    -1.2882840000
H      -6.5081300000     1.2329760000    -2.0949300000
C      -6.5024650000     1.3403380000     2.2310290000
H      -6.8556170000     2.3581830000     2.4191190000
H      -7.3392270000     0.6654540000     2.4427780000
H      -5.7190030000     1.1248860000     2.9637970000
C      -5.3571490000     4.5883040000    -0.1419100000
H      -6.0475160000     4.8920370000    -0.9344410000
H      -5.9620310000     4.1615020000     0.6656190000
H      -4.8999200000     5.4998200000     0.2585520000
C      -3.9410670000     2.8433800000    -2.7214290000
H      -4.9550090000     2.8739340000    -3.1322550000
H      -3.3208880000     3.5113970000    -3.3252170000
H      -3.5584730000     1.8280380000    -2.8664550000
C       1.3430120000     7.1722270000     1.1412240000
H       0.9266530000     7.9957950000     0.5582770000
H       0.9405310000     7.2551390000     2.1537770000
H       2.4253350000     7.3124860000     1.2045590000
C       0.2394930000     5.4684850000    -1.5728350000
H      -0.2313840000     4.6451590000    -2.1226790000
H       0.0636870000     6.4007040000    -2.1170760000
H       1.3030500000     5.2673590000    -1.7869150000
Al     -1.8689400000     5.7119350000    -0.7809130000
C      -2.7452820000     6.2903440000    -2.4365320000
H      -3.8264480000     6.1285800000    -2.3819140000
H      -2.5818190000     7.3572350000    -2.6132570000
H      -2.3796050000     5.7494120000    -3.3128360000
C      -1.8769030000     6.8610980000     0.8219050000
H      -1.4567770000     7.8535300000     0.6481300000
H      -2.9353490000     6.9941370000     1.0752700000
H      -1.3954870000     6.4537630000     1.7151470000
37
OMTS_gauche
 Si                -2.27941600   -0.63056400    0.08353600
 Si                -0.00000300    1.46688400   -0.00000500
 Si                 2.27944100   -0.63054200   -0.08352000
 O                 -1.18787000    0.50456800    0.63554000
 O                  1.18798500    0.50468700   -0.63550200
 C                 -3.81404800    0.26428300   -0.52160100
 H                 -4.57498000   -0.44259700   -0.85855000
 H                 -4.24466400    0.87220600    0.27613500
 H                 -3.57465000    0.92487700   -1.35765100
 C                 -1.50405400   -1.59649600   -1.33071400
 H                 -1.15842500   -0.92504800   -2.12021400
 H                 -0.64205800   -2.17254000   -0.98893900
 H                 -2.22359000   -2.29224800   -1.76745400
 C                 -2.68813600   -1.75572600    1.52270300
 H                 -3.12853100   -1.18408800    2.34141000
 H                 -3.39747300   -2.53147000    1.22794300
 H                 -1.78667300   -2.24212400    1.89972900
 C                  0.69061400    2.49141700    1.39819100
 H                 -0.07386900    3.14845200    1.81534000
 H                  1.04585700    1.84226800    2.20162800
 H                  1.52692800    3.10478400    1.05870000
 C                 -0.69073500    2.49125900   -1.39826100
 H                 -1.04590600    1.84202500   -2.20166200
 H                 -1.52711200    3.10456400   -1.05881400
 H                  0.07368600    3.14834400   -1.81544800
 C                  1.50409100   -1.59629200    1.33085900
 H                  1.15875800   -0.92476500    2.12042000
 H                  0.64189300   -2.17212100    0.98923200
 H                  2.22353900   -2.29221600    1.76747100
 C                  3.81421800    0.26418300    0.52142800
 H                  4.24485900    0.87196400   -0.27640400
 H                  3.57493700    0.92490500    1.35741100
 H                  4.57508900   -0.44274200    0.85842000
 C                  2.68792400   -1.75584100   -1.52264900
 H                  3.12829000   -1.18429200   -2.34143400
 H                  3.39722500   -2.53162300   -1.22790500
 H                  1.78638600   -2.24218800   -1.89955800
50
OMTS_trans_alme3
 Si                 2.79966400   -0.49979100   -0.08079700
 Si                -0.16177100   -1.26400100    0.03098200
 Si                -3.16746700   -0.02926500   -0.05111600
 O                  1.11089000   -0.12195600   -0.16806000
 O                 -1.54082100   -0.41213500   -0.07711800
 C                  3.69717900    0.46330800   -1.40920400
 H                  4.43450000   -0.18215200   -1.89052900
 H                  2.99240100    0.80245200   -2.17082600
 H                  4.20423000    1.34083100   -1.01329800
 C                  3.33373700   -0.16196300    1.67811000
 H                  3.04709800    0.83833600    2.00029700
 H                  2.87199000   -0.88331900    2.35573400
 H                  4.41775100   -0.25705800    1.77127000
 C                  3.04144500   -2.32609100   -0.45209400
 H                  2.79063800   -2.56729400   -1.48578400
 H                  4.10738800   -2.53052100   -0.31725800
 H                  2.49691400   -3.00000700    0.20940800
 C                  0.01318100   -1.99829700    1.73522700
 H                  0.92056500   -2.59142800    1.85557700
 H                  0.02569000   -1.19225100    2.47218100
 H                 -0.84206700   -2.64262700    1.94964100
 C                 -0.11998000   -2.49954100   -1.36604600
 H                  0.10658900   -1.99708100   -2.30864700
 H                  0.59509300   -3.30645700   -1.21802800
 H                 -1.11515900   -2.94048700   -1.45685400
 C                 -3.97614400   -1.16032500    1.20982000
 H                 -3.85802800   -2.20973800    0.93057100
 H                 -3.52468200   -1.01591300    2.19397300
 H                 -5.04473100   -0.95454600    1.29734000
 C                 -3.84786100   -0.35218400   -1.76747100
 H                 -3.35676300    0.28696100   -2.50354800
 H                 -3.69112300   -1.39206100   -2.06120600
 H                 -4.91996600   -0.14864800   -1.80508000
 C                 -3.38051000    1.76406300    0.42844600
 H                 -2.75505700    2.40628900   -0.19340300
 H                 -4.42273000    2.06221100    0.29287300
 H                 -3.10741800    1.93338500    1.47037600
 Al                 0.57577000    1.83707600    0.02980200
 C                  2.25120600    2.91718200    0.03153900
 H                  3.07649500    2.61857200    0.68163100
 H                  2.65756700    3.09298000   -0.96723000
 H                  1.92254100    3.89642200    0.40335800
 C                 -0.21263800    1.80192300    1.85538900
 H                  0.57868600    1.64261800    2.59703200
 H                 -0.66382400    2.77069500    2.09468500
 H                 -0.98020200    1.04441200    2.02722000
 C                 -0.42771800    2.17920900   -1.64685100
 H                 -0.87508000    3.17879900   -1.64538400
 H                  0.27038500    2.16142800   -2.49102600
 H                 -1.22258800    1.46504400   -1.86921800
224
[Me2Al(OMTS)][16,6 α O3] E = -9597.388461
 Al       -4.026543984260      0.161379672107      4.078355181562
 Al       -6.825327237244     -1.849332545281     -0.093220200685
 Al       -5.446111928763      0.026777940256      1.256058296727
 Al       -1.416965711628      0.936805772354      2.609664461095
 Al       -3.917513273113     -2.736393503873     -4.049108547086
 Al       -0.907253113705     -2.179029111441     -0.614144679964
 Al       -2.893934884892     -4.147197210705     -2.022708744279
 Al        2.449084018133     -0.149321950797      1.008108392967
 Al        0.122609018337     -1.902424272068      2.463970308887
 Al        3.938942366233     -1.506252889125     -1.374163696552
 Al        1.874743699432     -3.171972295227      0.379206252315
 Al       -3.738978067407     -1.108279629532     -1.197805866257
 Al        5.213045305949     -4.515253483733     -2.111954342215
 Al       -2.837135997189     -1.650612145670      1.803517066388
 Al       -0.061729833908     -5.143929936615     -1.028626507083
 Al        1.534067589722      0.447989759763      3.855850107610
 Al       -1.367897991317      1.903523482919      5.161705387045
 Al        1.185346755372      3.102135060340      3.452867451552
 Al        4.204864686630      1.786398427994      2.689393973570
 Al        2.562455074154     -4.153538677779     -2.523006450135
 Al        5.501020113846     -0.799991600371      1.298633541049
 Al        6.711026145495      0.176367003174     -0.873159377006
 O        -5.199089175084     -1.047676638649     -0.188633107599
 O        -1.303773702748     -3.804097530419     -1.284457947386
 O        -1.329619470900     -0.846882404451      2.442958864901
 O         5.424448072023     -1.060776134542     -0.498260733650
 O         3.979344253152     -3.204909149363     -1.895871990178
 O        -2.480245711646     -1.541362103622      0.026673359869
 O         0.214113749862     -2.503625527800      0.768710027458
 O        -4.059985288919     -0.427585122118      2.295384721677
 O         1.479162577694     -4.114952318775     -1.093389978679
 O        -0.015248062483      1.542773202566      3.727531771645
 O         2.742753164413     -1.621530742830     -0.007039453959
 O        -3.734661387730     -2.554054630382     -2.237196394088
 O         1.434702886816     -0.649100089879      2.435672971633
 O         4.085322002006      0.247933275635      1.653582280735
 O        -2.543978312353      1.206461932646      3.963331054699
 O         2.453021560158      1.821643422441      3.178044994636
 C         0.174477555637     -3.146779571801      3.957310605063
 C         1.699607904103      1.313392638686     -0.050130905201
 C        -1.791372359531      1.835632456333      0.919690431952
 C         4.592325200732      3.402424245683      1.619014286876
 C         5.336641763332      1.367816976992      4.256239147070
 C        -3.036157953480     -3.515885460060      2.320160435465
 C         6.223219425356     -4.261765277386     -3.769484693254
 C        -0.204432945726     -0.942651251907     -1.956308443716
 C         1.743974726069     -3.512605169626     -4.178233616852
 C        -5.641877590164      1.925346491265      0.810750598750
 C        -3.493585618211      0.556232348141     -2.211855733030
 C        -0.257599593849     -5.923783776621      0.764142438730
 C         7.202146288108      0.427685127530      1.264059561001
 C         2.711895437212     -4.104597380451      1.867380752676
 C        -3.818272314629     -5.638173645609     -1.181007162437
 C         3.516423325947     -5.987234853734     -2.580970905684
 C         3.543977169088     -0.296370738132     -2.863836091915
 C        -3.631039488063     -1.399078818403      5.210614063869
 C         5.809962502231     -2.321970465128      2.470538821537
 C         5.971227065624     -5.232175453372     -0.461680718053
 C         5.905990544039      1.855310916112     -1.507330281710
 C         8.352945876893     -0.576710594572     -1.624174895254
 C         2.010204716500     -0.353684811284      5.549159917457
 C         1.571693378659      3.884482554886      5.210659380620
 C         0.677304500394      4.241383064386      1.933956801006
 C        -1.033401627954      0.737444349952      6.693279205207
 C        -1.677022066196      3.837846268717      5.278990669019
 C        -5.667746985944      1.207406819137      4.413251787756
 C        -7.120639381194     -0.944414060412      1.981590828466
 C        -2.519220327332     -4.430949381376     -4.075898817599
 C        -0.045161308772     -6.376080473404     -2.575150848652
 C        -6.786325924741     -3.770965529568      0.237274990826
 C        -8.114265491986     -0.949018911666     -1.263347842349
 C        -5.712004227413     -3.386302497332     -4.496381522260
 C        -3.004404506752     -1.371413908212     -5.125181115031
 H        -0.426586291660     -2.772808744308      4.791650930129
 H         1.188793180026     -3.310904503707      4.326124109074
 H        -0.236974143006     -4.121100143551      3.681028254946
 H         2.287614057912      2.222820404155      0.100138857162
 H         0.668268995776      1.536060785763      0.229352965722
 H         1.707845856240      1.058585427155     -1.111477307296
 H        -1.497864008245      1.223089336294      0.062876381087
 H        -1.337649029533      2.822703481925      0.821804719128
 H        -2.878307864711      1.962813041078      0.872480670536
 H         5.598693360677      3.379945311809      1.189445156456
 H         4.537072496699      4.298367381148      2.247481001310
 H         3.893455371886      3.546670396779      0.789043469097
 H         5.561092955045      0.300711986480      4.362326370942
 H         4.816535539174      1.663834208906      5.173314743667
 H         6.292107593188      1.900140224291      4.256131728067
 H        -2.325122988265     -4.152170759775      1.781053762891
 H        -4.035438618902     -3.879784494087      2.062941400070
 H        -2.892718561407     -3.684777570292      3.388977677083
 H         6.825197853621     -5.133388290239     -4.037877485494
 H         6.912300742979     -3.416849851324     -3.678371704737
 H         5.560958431868     -4.045099091200     -4.612619060599
 H        -0.703472062091     -1.084190773425     -2.920036821363
 H         0.867920095770     -1.077427188807     -2.118213875720
 H        -0.362432553631      0.094315184183     -1.649378713092
 H         1.415994995047     -4.325469423444     -4.830491140504
 H         2.445212418557     -2.899024492357     -4.750446816765
 H         0.868701280092     -2.892232689096     -3.961250201827
 H        -5.054530236969      2.579188850636      1.459940500025
 H        -6.685405314105      2.244451304758      0.882912774537
 H        -5.320251508801      2.096176874865     -0.221618773371
 H        -4.378528415064      0.761503433697     -2.823130941176
 H        -2.629449206123      0.501714414233     -2.879108346589
 H        -3.360815938108      1.402282037327     -1.530221835230
 H        -0.228226354889     -5.176667182062      1.561642368285
 H         0.524902056742     -6.657374462403      0.979673883962
 H        -1.217022478051     -6.443137710022      0.854594295602
 H         7.511483420845      1.396576825447      0.849945443404
 H         8.105848843787     -0.170688861149      1.398348594699
 H         6.898762825276      0.728474797396      2.277319957091
 H         3.037731123144     -3.418846982898      2.654722741092
 H         3.606053242420     -4.631406612563      1.522621082863
 H         2.050167568441     -4.845337857634      2.320423485608
 H        -3.182384377122     -6.528735054920     -1.160288203601
 H        -4.741157071544     -5.909210101203     -1.699376516486
 H        -4.077303683469     -5.408484603427     -0.143995660487
 H         4.478276045372     -6.405528606601     -2.910304317532
 H         2.853408395559     -6.361209350171     -3.371224248342
 H         3.254271666010     -6.523444384279     -1.665167224095
 H         3.446606404381      0.745311757154     -2.550809205541
 H         2.633066797974     -0.577579294495     -3.399115204951
 H         4.363274982974     -0.337869689458     -3.590270117055
 H        -3.626197763899     -1.132474398568      6.271621154132
 H        -2.644740024653     -1.819903318509      4.989395982654
 H        -4.361108613219     -2.204363544122      5.085521187495
 H         6.873996382091     -2.446995530790      2.686967525960
 H         5.459959053553     -3.253259903449      2.020509309788
 H         5.292417468572     -2.210363923513      3.426433683631
 H         5.214216301677     -5.622945196591      0.221641962936
 H         6.521019362292     -4.453528831695      0.075536417900
 H         6.679035809628     -6.040180966121     -0.663464579732
 H         5.696334908817      1.803385837901     -2.579381644966
 H         6.550665306125      2.722446712505     -1.336450573101
 H         4.959218915358      2.039141267785     -0.986931415764
 H         8.603527398130     -1.532725089259     -1.156892158182
 H         9.208180585785      0.090047769356     -1.485280900858
 H         8.261845519641     -0.755202483593     -2.698956043232
 H         2.120189276281      0.401185861376      6.330429517430
 H         2.976851806903     -0.854335625043      5.437012555358
 H         1.292457105653     -1.096446127343      5.899054453210
 H         2.647453426501      4.081971935582      5.273090931708
 H         1.051485113785      4.823775345589      5.402608937957
 H         1.335573411743      3.208655335476      6.040401119026
 H        -0.350134514201      4.602985230336      2.033518447050
 H         1.326755058959      5.123061398928      1.945452261143
 H         0.780625181243      3.753658331476      0.962252822642
 H        -0.131533703334      0.998378251864      7.251358375174
 H        -1.871860708191      0.797264074092      7.394110652975
 H        -0.949065648250     -0.310329644257      6.392216374645
 H        -1.158715501021      4.313884667268      6.112225623791
 H        -1.406473150596      4.384523704094      4.369921073578
 H        -2.751259232179      3.994108707228      5.422912347359
 H        -6.507696142510      0.566483261294      4.695993889844
 H        -5.485387659365      1.867378379284      5.268183469456
 H        -5.999579376484      1.856428674344      3.597883223364
 H        -6.786308401995     -1.671663674271      2.726544746538
 H        -7.436443506602     -0.049700724688      2.533475117731
 H        -8.090272730058     -1.307514901227      1.613620970482
 H        -1.507451630747     -4.059646895228     -4.261043400085
 H        -2.426655634005     -5.502222373768     -3.858689990407
 H        -3.016185345313     -4.469875009229     -5.055259149408
 H        -0.995180790351     -6.916126732543     -2.648280080832
 H         0.132392967889     -5.913032566053     -3.549803734050
 H         0.717643504980     -7.147526803034     -2.429446574299
 H        -6.369429127826     -4.294867104800     -0.627749775782
 H        -6.174609549711     -4.042052852297      1.100534581479
 H        -7.788196452506     -4.174854160108      0.403177630033
 H        -7.924267916600     -1.180933008708     -2.315062547233
 H        -9.147197823376     -1.240332553367     -1.056846168002
 H        -8.051500718020      0.138254566665     -1.157715036204
 H        -6.464461529063     -2.602911049520     -4.367773585309
 H        -5.789444537113     -3.730618580902     -5.531058230030
 H        -6.008576077024     -4.219484717450     -3.852391528438
 H        -2.945814247285     -1.687260436060     -6.170868393265
 H        -3.544378418234     -0.420714791626     -5.108208064334
 H        -1.983452473287     -1.176047389724     -4.787786424937
 Si       -3.312069132945      5.221570778411     -2.626970892714
 Si       -0.374242915007      4.327457010220     -3.392055685999
 Si        2.530081032019      5.384319368752     -2.664244147145
 O        -1.602582549246      5.439106215315     -2.946183926445
 O         0.785785747518      5.468892257591     -2.852606735077
 C        -3.435871219426      4.573514764294     -0.892207608513
 C        -3.995347596735      6.943304964054     -2.842799630213
 C        -3.886307630984      4.006611570981     -3.919138484676
 C        -0.303220833314      4.129633696122     -5.226682460047
 C        -0.422855905741      2.810788396402     -2.362397023531
 C         2.951934923412      3.586983405493     -2.872642212611
 C         2.840481358440      6.029304754670     -0.948939972050
 C         3.193554731434      6.479111962378     -4.019964504419
 Al       -0.447363162028      6.858148644228     -2.346365434390
 C        -0.368994500947      8.278204485663     -3.675408228151
 C        -0.592040196793      7.013343894499     -0.415967203711
 H        -4.478540821488      4.433488963402     -0.598826053674
 H        -2.940915028597      3.603909031979     -0.802599634845
 H        -2.969562323315      5.256020695923     -0.178553096527
 H        -3.560640345964      7.634234427611     -2.115646334291
 H        -3.795897245533      7.325571562645     -3.845308104119
 H        -5.075516111180      6.946813487419     -2.685860562655
 H        -3.402056170257      3.033278983523     -3.797328746717
 H        -4.959563661083      3.833340004886     -3.815008718908
 H        -3.702201479236      4.376482441304     -4.929505257320
 H        -1.137196396598      3.515700712258     -5.572784547213
 H        -0.349205433376      5.100354374426     -5.722135538418
 H         0.620039012877      3.627408009696     -5.522403564893
 H        -0.195946845403      3.042954443659     -1.319074533933
 H        -1.412180181199      2.345413396345     -2.400522936411
 H         0.299997615824      2.071442711572     -2.713510197387
 H         2.514326978651      2.988822108665     -2.069839208678
 H         2.629983144580      3.177073309478     -3.833611938541
 H         4.034563362511      3.454232356190     -2.810167933115
 H         2.598882588048      7.090892735871     -0.859965526863
 H         2.239940854343      5.476498691866     -0.221896131807
 H         3.890042807836      5.897466673667     -0.676963387560
 H         2.805160599287      7.495390632756     -3.927799905295
 H         4.282932524088      6.529481531212     -3.974514109005
 H         2.914793486050      6.095428506496     -5.003345858851
 H         0.449200122600      8.975728108739     -3.478325987026
 H        -0.225588272997      7.884543911512     -4.685115489779
 H        -1.287601243318      8.870668924748     -3.682684728829
 H        -0.440138950432      6.046191509768      0.072389766158
 H         0.147099454633      7.701897118665      0.000370061600
 H        -1.573061573512      7.386939828170     -0.107808177680
224
[Me2Al(OMTS)][16,6 α O4a] E = -9597.385957
 Al        3.923824516217     -4.333046135950     -1.707092131643
 Al        6.405255153329      0.090106364210      1.425413203160
 Al        5.663414193866     -1.734193508240     -1.257995966183
 Al        1.365777971302     -2.630613123536     -2.003350127183
 Al        5.186431269009      2.965400117789      2.346948838476
 Al        1.271667268719      0.061643323121      1.548219492568
 Al        3.670341606073      1.058414223734      3.426305491064
 Al       -2.321884926687     -1.057599736821     -0.245991067373
 Al        0.085103116859     -2.894382979401      0.945531082969
 Al       -3.878115913017      0.543640390097      1.870178364998
 Al       -1.341850364568     -0.984425512666      2.820572938672
 Al        4.000411811122      0.620389455885      0.193212596021
 Al       -4.342355241681      1.068495262061      5.105187568262
 Al        3.058132100316     -2.337126981921      0.508019997903
 Al        0.880979952816      0.276177536608      4.603190640562
 Al       -1.617247654394     -3.754834919382     -1.471747690290
 Al        1.060666046641     -4.971901313626     -3.371407521060
 Al       -1.447887200579     -2.900400755237     -4.026311191779
 Al       -4.307313949674     -2.238596842533     -2.286993723032
 Al       -1.903917981203      1.774516789972      4.107844813555
 Al       -5.063529266972     -2.141342730810      0.840182634896
 Al       -6.993671027039     -0.497787746523      1.739827054345
 O         5.421198376195     -0.400166301244     -0.009258321999
 O         1.996348652169      0.544714403575      3.134844334078
 O         1.439531134336     -2.778157430849     -0.207219209762
 O        -5.188931844029     -0.651746013300      1.889379867301
 O        -3.461921399882      1.049238926508      3.520669513343
 O         2.730605790341     -0.526096872477      0.673394176229
 O         0.172773580976     -1.334542277112      1.862955690076
 O         4.126385130571     -2.674079525867     -0.868502591337
 O        -0.750325826865      0.444875435117      3.754808841513
 O        -0.165532971756     -3.543513675223     -2.660252385633
 O        -2.427199894083     -0.460348161146      1.460369566480
 O         4.717227808703      1.184490595353      1.870210611816
 O        -1.296793414986     -2.551126182782     -0.172223125196
 O        -4.002566754910     -1.674956828436     -0.535124250048
 O         2.359802636771     -3.980670299393     -2.588259084985
 O        -2.599917563738     -2.781397166338     -2.606391717952
 C        -0.084102839057     -4.556959769688      1.943833962214
 C        -1.810687853109      0.319151451702     -1.552451778507
 C         1.746161082574     -0.813968904217     -2.580286148430
 C        -4.751174868454     -0.680002669169     -3.428374978072
 C        -5.467774914952     -3.835352674299     -2.248609270309
 C         3.357749882834     -3.089502582038      2.285476819020
 C        -5.611721526161      2.559809900051      5.144204409200
 C         0.425957363304      1.613086892080      0.682372031122
 C        -1.391508223619      3.483959772901      3.302286026466
 C         5.502138324755     -0.900944171098     -3.044751882355
 C         3.522565531334      2.052993111144     -1.029278619448
 C         1.128073351411     -1.568243381780      5.225978281508
 C        -7.041969541630     -2.076847693338      0.162375272576
 C        -2.143024538701     -2.388471854765      3.899951388156
 C         4.516698965406      0.233961083594      4.966899490621
 C        -2.389707183936      1.772291904683      6.114523981508
 C        -4.145555630962      1.994138063691      0.593300851182
 C         3.545414686238     -5.638293586770     -0.274286522598
 C        -4.536851069617     -3.806558944671      1.704095727282
 C        -4.648025800125     -0.665659633270      5.940411434089
 C        -7.562850528399      1.098934976420      0.754482363947
 C        -7.906312776345     -1.174301615068      3.333931664180
 C        -2.155974470569     -5.527907564251     -0.918358254387
 C        -2.047616496294     -4.435685845587     -5.090736360631
 C        -0.920307818668     -1.194885041290     -4.835801992112
 C         0.697542675524     -6.657345896129     -2.449788545642
 C         1.184062508595     -4.768080954028     -5.318217310131
 C         5.408320061920     -4.649316886170     -2.960527977709
 C         7.282419162274     -2.695018604000     -0.672986690026
 C         3.395013354487      3.151690601402      3.552134697537
 C         1.048416356805      1.780669731490      5.881171185444
 C         6.701439618837      2.932077557417      3.592292837254
 C         4.940037372350      4.330704330252      0.962297500852
 C         7.725602824020      1.429904736027      0.859495172410
 C         6.692446868273     -1.266749877586      2.791382607117
 H         0.548935439021     -5.334615121983      1.506575181550
 H        -1.110841145660     -4.932295843806      1.937152361547
 H         0.216771083909     -4.441770765302      2.988144818358
 H        -1.941104072788      1.322407063474     -1.136508313712
 H        -2.450144541125      0.229162377898     -2.435499089122
 H        -0.775169822694      0.228466396004     -1.887864034457
 H         1.425046671356     -0.563774808485     -3.590195979702
 H         2.837971454470     -0.722492077385     -2.556577060344
 H         1.343496780590     -0.066873614511     -1.892382368064
 H        -4.861047302588      0.221976775496     -2.815699077191
 H        -5.679748157065     -0.812739970163     -3.988923427558
 H        -3.954906013968     -0.482043391308     -4.154753835148
 H        -5.344621025356     -4.438622708703     -1.341949620717
 H        -5.180416271730     -4.485638469655     -3.081691295229
 H        -6.533483950884     -3.624910759567     -2.363205428793
 H         3.303591286037     -2.335719258211      3.078632445519
 H         4.337780466857     -3.569283220159      2.345816573890
 H         2.622525237348     -3.862329589556      2.528743962724
 H        -6.048743799902      2.724810072290      6.131859593426
 H        -6.445433348080      2.374997084154      4.458756144035
 H        -5.142806321738      3.495526419984      4.826554349480
 H         0.869707603153      2.540718223588      1.062436090401
 H        -0.642845685625      1.648526918657      0.917575457451
 H         0.528969855783      1.606867978247     -0.406223552664
 H        -1.852596182932      4.341276105346      3.798519499540
 H        -1.703319111325      3.502420897602      2.252984823009
 H        -0.307011583482      3.625999815734      3.318858475397
 H         4.849520104656     -1.469934555834     -3.713142227207
 H         6.477174044222     -0.830241682325     -3.535624312362
 H         5.100927869219      0.117820361975     -2.993209702137
 H         3.129598156786      1.609801645512     -1.947940671920
 H         4.394477067360      2.658436562217     -1.284275456571
 H         2.750429707366      2.711297315427     -0.621387954099
 H         0.931651026079     -2.305240623853      4.440224047174
 H         0.483239636616     -1.818053038497      6.073071040722
 H         2.160185499834     -1.729901521036      5.552610786200
 H        -1.977657255741     -3.397306307137      3.519774655040
 H        -3.226021828468     -2.240191390350      3.952267759626
 H        -1.752406045160     -2.359796061513      4.920193889079
 H         3.903390816715      0.372588354477      5.861760308891
 H         5.501103284092      0.657960494773      5.175003325777
 H         4.643836495270     -0.841795096843      4.828848491798
 H        -4.448483135097      1.582341770481     -0.373934651706
 H        -3.204457872166      2.530063501953      0.452378313172
 H        -4.908112750345      2.711485887795      0.905419133295
 H         3.364144940884     -6.638973537218     -0.677992654386
 H         2.655176015888     -5.372155244832      0.306748391559
 H         4.376490436463     -5.724817555967      0.432323551464
 H        -4.933772931357     -4.680430706848      1.180162143050
 H        -4.877272302447     -3.861632729946      2.740952424903
 H        -3.447033241421     -3.906162379840      1.717387765710
 H        -5.243969692866     -1.301126782225      5.277631477597
 H        -5.202371172907     -0.569950643182      6.877270175190
 H        -3.721821892488     -1.204219928826      6.149952694101
 H        -7.439343790752      2.009202254189      1.348409231856
 H        -8.619795911085      1.041224031402      0.480544957242
 H        -6.988518826022      1.231995107542     -0.166422162296
 H        -7.532639485627     -2.161765192581      3.619585504821
 H        -8.987385760261     -1.259181932030      3.196617605960
 H        -7.747581378917     -0.515473102750      4.193182299053
 H        -2.470138052057     -6.124017911577     -1.778251312866
 H        -3.009482170751     -5.449040516302     -0.239031671118
 H        -1.370416883393     -6.078865850797     -0.399611063047
 H        -3.133801489377     -4.375236578473     -5.217669534377
 H        -1.600707246134     -4.483645105623     -6.084532159514
 H        -1.846827638422     -5.394571369093     -4.599735574445
 H         0.006786002011     -1.276635478064     -5.409321834553
 H        -1.701648730441     -0.870755751465     -5.530848454380
 H        -0.786085220355     -0.413527355775     -4.086386995908
 H        -0.285482932810     -7.077285374519     -2.674444371989
 H         1.440617531354     -7.405523627558     -2.742628932859
 H         0.775623219029     -6.544146463135     -1.364817988600
 H         0.555013536405     -5.463105502188     -5.875697677100
 H         0.950298635904     -3.757667857211     -5.669373895041
 H         2.223900388250     -4.957250989476     -5.604319966140
 H         6.279363305945     -5.073514219062     -2.454712302824
 H         5.094235338041     -5.378568463943     -3.714978299077
 H         5.743684816671     -3.763217073967     -3.506430287106
 H         7.063236813611     -3.388011466041      0.146183154532
 H         7.728479125993     -3.281564219740     -1.479376255383
 H         8.062784370378     -2.012832434301     -0.314305452819
 H         2.067804984022      1.885056864295      6.265084667380
 H         0.754849389388      2.758958442177      5.485053891376
 H         0.428598207648      1.587301022831      6.761420522243
 H         7.553926879007      3.485191126524      3.191247523474
 H         6.437479448373      3.384927760816      4.552299392936
 H         7.056379864880      1.920121300764      3.806418284016
 H         5.079192164854      5.316690263453      1.417793960877
 H         5.668812268533      4.244728959140      0.153264748741
 H         3.944755050014      4.302631312280      0.516902206146
 H         7.285870250075      2.342154026402      0.440328708153
 H         8.424917459359      1.728868226177      1.641150381420
 H         8.311735040930      0.986463259688      0.047568567865
 H         7.461529258312     -1.962960676678      2.444347924574
 H         7.032263107400     -0.851582187313      3.742821623517
 H         5.792946293725     -1.854783599779      2.985693454659
 H         3.912932017292      4.097298242796      3.757830492645
 H         2.539931574622      3.394161338474      2.914187348797
 H         2.983555339607      2.924879366028      4.543435704929
 H        -1.948291339252      0.893262253321      6.590015309071
 H        -1.732779110050      2.620540060200      6.343172479240
 H        -3.269515327930      2.035059718657      6.721060426216
 H        -7.050565930371     -1.591003680435     -0.817094395369
 H        -8.062526002717     -1.970701035860      0.558427154331
 H        -7.014271429161     -3.157494487352     -0.020573338941
 Si        1.756477986489      6.065567460831     -2.043543623865
 Si       -1.323183084860      5.288997219695     -2.257330655254
 Si       -3.100726567561      3.626475475720     -4.311809101828
 O         0.329322042641      5.298157836597     -2.696278831061
 O        -1.635927749157      4.263572384692     -3.582512427679
 C         1.623186428918      5.862009798867     -0.194845181781
 C         3.155353900191      5.143314637371     -2.845118783404
 C         1.647298379617      7.848980451362     -2.582360961285
 C        -2.092163844169      6.951733407844     -2.515812953495
 C        -1.618820744373      4.481223727300     -0.634953126599
 C        -4.240302577235      3.301736103140     -2.880655478204
 C        -2.528811624498      2.096983434559     -5.191641880111
 C        -3.683569920007      4.982481097088     -5.454707782733
 Al        0.177567496822      4.114117750101     -4.233539462218
 C         0.317972576435      5.196664491944     -5.848310593700
 C         0.887789013059      2.367466152352     -3.806755226168
 H         2.542475375887      6.198768381899      0.288137416602
 H         0.800711688789      6.452388988767      0.216142973147
 H         1.466553438558      4.813869093940      0.073891688556
 H         3.077842633912      4.071523061066     -2.654101610165
 H         3.175362481467      5.312553377580     -3.924904857617
 H         4.112017115791      5.479458015199     -2.439086859185
 H         0.777682327876      8.349008475452     -2.151678685094
 H         2.535717851468      8.399146768552     -2.266324172324
 H         1.579969400929      7.916711935791     -3.670093028371
 H        -1.780331037307      7.649978236712     -1.736428726948
 H        -1.810784246635      7.360072395775     -3.487791991035
 H        -3.181112103551      6.876928749041     -2.469423590026
 H        -1.122495362346      3.507843450708     -0.587681271060
 H        -1.248380199236      5.094630222663      0.188518599107
 H        -2.690533646365      4.333156046110     -0.485831629958
 H        -3.761695857580      2.619187570317     -2.174920800705
 H        -4.524017401334      4.213171168339     -2.347713001326
 H        -5.158752378583      2.822879522122     -3.226539056914
 H        -1.778542187660      2.309729287795     -5.958046589798
 H        -2.104007644938      1.388083677482     -4.478009045188
 H        -3.372987450984      1.605621310634     -5.680190865308
 H        -2.910974184653      5.228758139213     -6.186025950385
 H        -4.574386716679      4.665768205247     -6.000460794811
 H        -3.936909189181      5.890022999894     -4.903070767917
 H        -0.119359540725      4.688700722302     -6.712431259836
 H        -0.198355692101      6.154707306947     -5.738641777461
 H         1.356382041697      5.411862771545     -6.112603222038
 H         0.739438039054      2.138916813295     -2.746198296246
 H         0.381459208535      1.579263009809     -4.371355680510
 H         1.955541144656      2.266847027392     -4.014812701873
37
OMTS_gauche PhF PCM
Si     -2.293000   -0.628000    0.082000
Si     -0.000000    1.453000   -0.000000
Si      2.293000   -0.628000   -0.082000
O      -1.182000    0.488000    0.654000
O       1.182000    0.488000   -0.654000
C      -3.813000    0.299000   -0.510000
H      -4.578000   -0.397000   -0.859000
H      -4.237000    0.899000    0.297000
H      -3.560000    0.968000   -1.336000
C      -1.534000   -1.594000   -1.338000
H      -1.243000   -0.930000   -2.154000
H      -0.645000   -2.138000   -1.014000
H      -2.252000   -2.319000   -1.730000
C      -2.714000   -1.756000    1.515000
H      -3.140000   -1.183000    2.341000
H      -3.441000   -2.512000    1.211000
H      -1.821000   -2.267000    1.879000
C       0.709000    2.475000    1.390000
H      -0.054000    3.125000    1.821000
H       1.089000    1.825000    2.181000
H       1.532000    3.096000    1.031000
C      -0.709000    2.475000   -1.390000
H      -1.089000    1.825000   -2.181000
H      -1.532000    3.096000   -1.031000
H       0.053000    3.125000   -1.821000
C       1.534000   -1.594000    1.338000
H       1.243000   -0.930000    2.155000
H       0.644000   -2.138000    1.014000
H       2.252000   -2.319000    1.729000
C       3.813000    0.299000    0.510000
H       4.237000    0.899000   -0.297000
H       3.560000    0.968000    1.336000
H       4.578000   -0.397000    0.859000
C       2.714000   -1.756000   -1.515000
H       3.140000   -1.183000   -2.341000
H       3.441000   -2.512000   -1.211000
H       1.821000   -2.267000   -1.879000
50
OMTS_trans_alme3_phf_pcm
Si      2.789000   -0.539000   -0.006000
Si     -0.189000   -1.246000   -0.094000
Si     -3.148000   -0.029000   -0.015000
O       1.111000   -0.110000   -0.195000
O      -1.535000   -0.353000   -0.333000
C       3.778000    0.405000   -1.282000
H       4.535000   -0.257000   -1.706000
H       3.129000    0.744000   -2.092000
H       4.274000    1.277000   -0.859000
C       3.223000   -0.191000    1.778000
H       2.976000    0.830000    2.067000
H       2.681000   -0.874000    2.435000
H       4.293000   -0.346000    1.935000
C       3.003000   -2.369000   -0.350000
H       2.809000   -2.609000   -1.396000
H       4.056000   -2.590000   -0.149000
H       2.405000   -3.024000    0.283000
C      -0.163000   -1.964000    1.624000
H       0.757000   -2.509000    1.837000
H      -0.267000   -1.159000    2.356000
H      -1.000000   -2.654000    1.750000
C      -0.049000   -2.484000   -1.479000
H       0.350000   -2.011000   -2.378000
H       0.573000   -3.340000   -1.227000
H      -1.055000   -2.845000   -1.706000
C      -3.566000   -0.673000    1.697000
H      -3.433000   -1.755000    1.748000
H      -2.937000   -0.214000    2.463000
H      -4.608000   -0.450000    1.936000
C      -4.159000   -0.930000   -1.311000
H      -3.874000   -0.601000   -2.312000
H      -4.002000   -2.009000   -1.246000
H      -5.224000   -0.733000   -1.177000
C      -3.413000    1.819000   -0.134000
H      -3.271000    2.165000   -1.159000
H      -4.429000    2.069000    0.177000
H      -2.710000    2.355000    0.506000
Al      0.610000    1.828000   -0.031000
C       2.289000    2.907000    0.059000
H       3.067000    2.611000    0.766000
H       2.759000    3.052000   -0.917000
H       1.940000    3.896000    0.385000
C      -0.271000    1.841000    1.757000
H       0.468000    1.587000    2.526000
H      -0.638000    2.845000    1.995000
H      -1.112000    1.154000    1.874000
C      -0.321000    2.249000   -1.733000
H      -0.810000    3.228000   -1.677000
H       0.412000    2.309000   -2.545000
H      -1.081000    1.519000   -2.018000
224
[Me2Al(OMTS)][16,6 α O3] E(PhF) = -9597.408155
Al     -3.999000    0.240000    4.060000
Al     -6.829000   -1.801000   -0.053000
Al     -5.421000    0.088000    1.244000
Al     -1.355000    0.973000    2.604000
Al     -4.069000   -2.918000   -3.949000
Al     -0.926000   -2.206000   -0.618000
Al     -2.963000   -4.214000   -1.892000
Al      2.463000   -0.164000    1.051000
Al      0.108000   -1.904000    2.465000
Al      3.867000   -1.424000   -1.405000
Al      1.860000   -3.167000    0.380000
Al     -3.746000   -1.130000   -1.196000
Al      5.145000   -4.372000   -2.276000
Al     -2.834000   -1.613000    1.812000
Al     -0.064000   -5.163000   -1.009000
Al      1.551000    0.391000    3.907000
Al     -1.326000    1.907000    5.169000
Al      1.298000    3.065000    3.567000
Al      4.267000    1.693000    2.759000
Al      2.477000   -4.090000   -2.571000
Al      5.505000   -0.868000    1.256000
Al      6.707000    0.153000   -0.899000
O      -5.196000   -1.020000   -0.175000
O      -1.336000   -3.851000   -1.242000
O      -1.319000   -0.817000    2.445000
O       5.386000   -1.057000   -0.547000
O       3.886000   -3.085000   -2.035000
O      -2.486000   -1.557000    0.036000
O       0.198000   -2.504000    0.771000
O      -4.046000   -0.380000    2.296000
O       1.460000   -4.108000   -1.091000
O       0.037000    1.528000    3.771000
O       2.729000   -1.621000    0.005000
O      -3.798000   -2.628000   -2.162000
O       1.447000   -0.683000    2.470000
O       4.112000    0.180000    1.696000
O      -2.501000    1.260000    3.942000
O       2.525000    1.747000    3.281000
C       0.129000   -3.154000    3.957000
C       1.739000    1.328000    0.025000
C      -1.629000    1.887000    0.904000
C       4.639000    3.333000    1.726000
C       5.418000    1.230000    4.302000
C      -3.041000   -3.467000    2.378000
C       6.107000   -4.113000   -3.962000
C      -0.254000   -1.035000   -2.031000
C       1.505000   -3.515000   -4.166000
C      -5.529000    1.979000    0.768000
C      -3.408000    0.495000   -2.240000
C      -0.235000   -5.939000    0.792000
C       7.229000    0.320000    1.242000
C       2.671000   -4.118000    1.876000
C      -3.852000   -5.655000   -0.930000
C       3.501000   -5.889000   -2.656000
C       3.436000   -0.082000   -2.764000
C      -3.634000   -1.308000    5.225000
C       5.812000   -2.440000    2.365000
C       5.983000   -5.003000   -0.627000
C       5.960000    1.880000   -1.461000
C       8.311000   -0.646000   -1.689000
C       1.971000   -0.452000    5.597000
C       1.655000    3.738000    5.381000
C       0.872000    4.308000    2.112000
C      -1.057000    0.726000    6.705000
C      -1.595000    3.845000    5.325000
C      -5.624000    1.313000    4.389000
C      -7.123000   -0.825000    1.982000
C      -2.709000   -4.646000   -3.933000
C      -0.039000   -6.409000   -2.543000
C      -6.798000   -3.714000    0.338000
C      -8.111000   -0.941000   -1.260000
C      -5.893000   -3.570000   -4.263000
C      -3.181000   -1.643000   -5.144000
H      -0.473000   -2.768000    4.786000
H       1.140000   -3.329000    4.332000
H      -0.295000   -4.122000    3.678000
H       2.554000    2.021000   -0.202000
H       0.977000    1.886000    0.568000
H       1.307000    0.990000   -0.919000
H      -1.211000    1.309000    0.075000
H      -1.218000    2.899000    0.864000
H      -2.710000    1.960000    0.745000
H       5.622000    3.314000    1.245000
H       4.623000    4.208000    2.386000
H       3.898000    3.513000    0.940000
H       5.596000    0.153000    4.397000
H       4.929000    1.547000    5.229000
H       6.395000    1.721000    4.276000
H      -2.343000   -4.121000    1.841000
H      -4.048000   -3.826000    2.143000
H      -2.882000   -3.611000    3.448000
H       6.724000   -4.975000   -4.229000
H       6.773000   -3.247000   -3.900000
H       5.415000   -3.929000   -4.790000
H      -0.734000   -1.276000   -2.985000
H       0.824000   -1.140000   -2.179000
H      -0.459000    0.018000   -1.821000
H       1.517000   -4.265000   -4.961000
H       1.924000   -2.592000   -4.577000
H       0.460000   -3.313000   -3.913000
H      -4.936000    2.622000    1.424000
H      -6.558000    2.347000    0.786000
H      -5.153000    2.112000   -0.251000
H      -4.331000    0.915000   -2.652000
H      -2.721000    0.307000   -3.069000
H      -2.958000    1.253000   -1.593000
H      -0.260000   -5.179000    1.577000
H       0.587000   -6.623000    1.025000
H      -1.166000   -6.509000    0.872000
H       7.570000    1.285000    0.843000
H       8.113000   -0.310000    1.362000
H       6.941000    0.615000    2.261000
H       3.040000   -3.435000    2.647000
H       3.529000   -4.703000    1.535000
H       1.970000   -4.810000    2.346000
H      -3.210000   -6.541000   -0.897000
H      -4.792000   -5.950000   -1.404000
H      -4.072000   -5.376000    0.104000
H       4.456000   -6.297000   -3.020000
H       2.818000   -6.283000   -3.419000
H       3.284000   -6.424000   -1.727000
H       3.336000    0.919000   -2.337000
H       2.517000   -0.309000   -3.309000
H       4.245000   -0.036000   -3.501000
H      -3.633000   -1.020000    6.280000
H      -2.652000   -1.744000    5.014000
H      -4.377000   -2.103000    5.102000
H       6.880000   -2.597000    2.535000
H       5.421000   -3.343000    1.891000
H       5.330000   -2.347000    3.341000
H       5.251000   -5.320000    0.120000
H       6.580000   -4.203000   -0.178000
H       6.653000   -5.846000   -0.813000
H       5.698000    1.884000   -2.522000
H       6.653000    2.708000   -1.286000
H       5.047000    2.095000   -0.896000
H       8.532000   -1.618000   -1.240000
H       9.189000   -0.010000   -1.551000
H       8.191000   -0.801000   -2.765000
H       2.091000    0.291000    6.389000
H       2.923000   -0.982000    5.491000
H       1.225000   -1.177000    5.925000
H       2.736000    3.885000    5.483000
H       1.168000    4.690000    5.599000
H       1.363000    3.034000    6.169000
H      -0.158000    4.668000    2.175000
H       1.517000    5.185000    2.231000
H       1.033000    3.915000    1.106000
H      -0.164000    0.974000    7.284000
H      -1.914000    0.803000    7.382000
H      -0.982000   -0.323000    6.405000
H      -1.086000    4.286000    6.184000
H      -1.290000    4.406000    4.436000
H      -2.670000    4.019000    5.447000
H      -6.480000    0.685000    4.651000
H      -5.437000    1.961000    5.253000
H      -5.926000    1.972000    3.571000
H      -6.804000   -1.507000    2.775000
H      -7.452000    0.101000    2.471000
H      -8.088000   -1.213000    1.626000
H      -1.694000   -4.331000   -4.188000
H      -2.656000   -5.708000   -3.664000
H      -3.251000   -4.714000   -4.887000
H      -0.978000   -6.970000   -2.597000
H       0.114000   -5.949000   -3.523000
H       0.747000   -7.158000   -2.398000
H      -6.387000   -4.266000   -0.512000
H      -6.183000   -3.956000    1.208000
H      -7.804000   -4.101000    0.523000
H      -7.899000   -1.185000   -2.305000
H      -9.141000   -1.248000   -1.060000
H      -8.065000    0.148000   -1.167000
H      -6.631000   -2.775000   -4.123000
H      -6.027000   -3.957000   -5.277000
H      -6.152000   -4.374000   -3.567000
H      -3.186000   -2.021000   -6.171000
H      -3.690000   -0.676000   -5.153000
H      -2.139000   -1.464000   -4.866000
Si     -3.275000    5.072000   -3.087000
Si     -0.198000    4.370000   -3.490000
Si      2.541000    5.674000   -2.532000
O      -1.545000    5.347000   -3.083000
O       0.803000    5.510000   -2.696000
C      -3.682000    4.377000   -1.412000
C      -3.971000    6.774000   -3.371000
C      -3.565000    3.869000   -4.480000
C       0.117000    4.362000   -5.306000
C      -0.247000    2.754000   -2.611000
C       3.183000    3.932000   -2.645000
C       2.741000    6.449000   -0.853000
C       3.064000    6.768000   -3.944000
Al     -0.579000    6.732000   -2.153000
C      -0.434000    8.337000   -3.242000
C      -0.966000    6.559000   -0.257000
H      -4.742000    4.123000   -1.357000
H      -3.111000    3.467000   -1.212000
H      -3.468000    5.096000   -0.619000
H      -3.705000    7.448000   -2.552000
H      -3.604000    7.202000   -4.306000
H      -5.061000    6.736000   -3.417000
H      -3.087000    2.905000   -4.286000
H      -4.635000    3.677000   -4.582000
H      -3.207000    4.263000   -5.433000
H      -0.619000    3.743000   -5.822000
H       0.067000    5.375000   -5.709000
H       1.104000    3.947000   -5.522000
H      -0.261000    2.903000   -1.528000
H      -1.139000    2.186000   -2.890000
H       0.625000    2.146000   -2.862000
H       2.724000    3.303000   -1.879000
H       3.001000    3.480000   -3.624000
H       4.262000    3.912000   -2.476000
H       2.320000    7.458000   -0.823000
H       2.249000    5.843000   -0.088000
H       3.799000    6.528000   -0.595000
H       2.557000    7.734000   -3.894000
H       4.140000    6.948000   -3.908000
H       2.832000    6.305000   -4.905000
H       0.381000    8.982000   -2.902000
H      -0.243000    8.092000   -4.291000
H      -1.347000    8.935000   -3.202000
H      -1.010000    5.506000    0.037000
H      -0.200000    7.033000    0.362000
H      -1.922000    7.019000    0.010000
224
[Me2Al(OMTS)][16,6 α O4a] E(PhF) = -9597.411789
Al      3.922000   -4.329000   -1.704000
Al      6.385000    0.104000    1.446000
Al      5.661000   -1.728000   -1.237000
Al      1.360000   -2.632000   -2.001000
Al      5.172000    2.967000    2.383000
Al      1.265000    0.058000    1.562000
Al      3.668000    1.043000    3.451000
Al     -2.316000   -1.070000   -0.249000
Al      0.088000   -2.904000    0.947000
Al     -3.859000    0.554000    1.853000
Al     -1.343000   -0.996000    2.821000
Al      3.990000    0.632000    0.208000
Al     -4.325000    1.072000    5.089000
Al      3.056000   -2.329000    0.511000
Al      0.883000    0.240000    4.617000
Al     -1.616000   -3.775000   -1.464000
Al      1.058000   -4.979000   -3.356000
Al     -1.460000   -2.921000   -4.024000
Al     -4.312000   -2.272000   -2.272000
Al     -1.887000    1.763000    4.115000
Al     -5.054000   -2.144000    0.855000
Al     -6.976000   -0.494000    1.752000
O       5.410000   -0.401000    0.004000
O       1.998000    0.515000    3.152000
O       1.445000   -2.791000   -0.207000
O      -5.170000   -0.646000    1.889000
O      -3.441000    1.057000    3.502000
O       2.725000   -0.529000    0.680000
O       0.177000   -1.353000    1.870000
O       4.131000   -2.682000   -0.861000
O      -0.744000    0.419000    3.767000
O      -0.163000   -3.564000   -2.656000
O      -2.418000   -0.476000    1.457000
O       4.712000    1.174000    1.890000
O      -1.293000   -2.573000   -0.170000
O      -3.995000   -1.700000   -0.529000
O       2.362000   -3.985000   -2.584000
O      -2.605000   -2.820000   -2.602000
C      -0.068000   -4.574000    1.940000
C      -1.806000    0.284000   -1.573000
C       1.747000   -0.824000   -2.592000
C      -4.776000   -0.744000   -3.440000
C      -5.459000   -3.882000   -2.211000
C       3.367000   -3.102000    2.280000
C      -5.590000    2.568000    5.129000
C       0.411000    1.600000    0.696000
C      -1.337000    3.477000    3.356000
C       5.520000   -0.918000   -3.038000
C       3.522000    2.053000   -1.025000
C       1.126000   -1.616000    5.219000
C      -7.033000   -2.090000    0.192000
C      -2.137000   -2.407000    3.901000
C       4.519000    0.176000    4.968000
C      -2.401000    1.715000    6.120000
C      -4.120000    1.984000    0.555000
C       3.564000   -5.656000   -0.282000
C      -4.521000   -3.809000    1.722000
C      -4.695000   -0.688000    5.850000
C      -7.555000    1.096000    0.763000
C      -7.869000   -1.155000    3.365000
C      -2.136000   -5.555000   -0.909000
C      -2.041000   -4.479000   -5.073000
C      -0.934000   -1.228000   -4.850000
C       0.719000   -6.673000   -2.435000
C       1.193000   -4.806000   -5.307000
C       5.406000   -4.659000   -2.961000
C       7.279000   -2.703000   -0.660000
C       3.394000    3.119000    3.611000
C       1.057000    1.718000    5.920000
C       6.695000    2.897000    3.619000
C       4.915000    4.321000    0.998000
C       7.719000    1.426000    0.872000
C       6.703000   -1.278000    2.784000
H       0.558000   -5.349000    1.489000
H      -1.096000   -4.947000    1.946000
H       0.248000   -4.462000    2.981000
H      -1.929000    1.296000   -1.176000
H      -2.454000    0.185000   -2.449000
H      -0.775000    0.190000   -1.921000
H       1.428000   -0.583000   -3.605000
H       2.839000   -0.732000   -2.565000
H       1.343000   -0.065000   -1.918000
H      -4.867000    0.179000   -2.857000
H      -5.720000   -0.890000   -3.971000
H      -4.001000   -0.567000   -4.194000
H      -5.322000   -4.477000   -1.301000
H      -5.175000   -4.531000   -3.046000
H      -6.527000   -3.674000   -2.313000
H       3.335000   -2.348000    3.074000
H       4.340000   -3.598000    2.325000
H       2.618000   -3.861000    2.529000
H      -6.032000    2.723000    6.116000
H      -6.417000    2.390000    4.434000
H      -5.112000    3.503000    4.824000
H       0.856000    2.535000    1.053000
H      -0.656000    1.640000    0.938000
H       0.501000    1.579000   -0.394000
H      -1.783000    4.329000    3.874000
H      -1.642000    3.534000    2.305000
H      -0.251000    3.598000    3.381000
H       4.857000   -1.488000   -3.695000
H       6.498000   -0.871000   -3.526000
H       5.132000    0.105000   -2.995000
H       3.138000    1.608000   -1.947000
H       4.391000    2.664000   -1.275000
H       2.743000    2.711000   -0.632000
H       0.928000   -2.340000    4.421000
H       0.478000   -1.871000    6.062000
H       2.159000   -1.779000    5.542000
H      -1.943000   -3.416000    3.535000
H      -3.223000   -2.276000    3.931000
H      -1.764000   -2.353000    4.927000
H       3.914000    0.307000    5.869000
H       5.510000    0.586000    5.175000
H       4.632000   -0.899000    4.809000
H      -4.407000    1.558000   -0.412000
H      -3.188000    2.536000    0.411000
H      -4.896000    2.695000    0.847000
H       3.384000   -6.652000   -0.698000
H       2.677000   -5.394000    0.306000
H       4.403000   -5.740000    0.416000
H      -4.924000   -4.680000    1.198000
H      -4.858000   -3.861000    2.760000
H      -3.431000   -3.908000    1.729000
H      -5.232000   -1.298000    5.116000
H      -5.327000   -0.616000    6.739000
H      -3.787000   -1.231000    6.120000
H      -7.426000    2.009000    1.352000
H      -8.614000    1.032000    0.499000
H      -6.986000    1.223000   -0.162000
H      -7.485000   -2.137000    3.657000
H      -8.950000   -1.246000    3.236000
H      -7.700000   -0.482000    4.212000
H      -2.432000   -6.160000   -1.770000
H      -2.998000   -5.480000   -0.240000
H      -1.348000   -6.091000   -0.377000
H      -3.127000   -4.422000   -5.201000
H      -1.590000   -4.533000   -6.065000
H      -1.836000   -5.430000   -4.568000
H      -0.013000   -1.318000   -5.432000
H      -1.721000   -0.903000   -5.538000
H      -0.790000   -0.437000   -4.113000
H      -0.256000   -7.107000   -2.668000
H       1.480000   -7.403000   -2.727000
H       0.788000   -6.557000   -1.350000
H       0.563000   -5.509000   -5.855000
H       0.961000   -3.800000   -5.671000
H       2.234000   -5.004000   -5.583000
H       6.277000   -5.080000   -2.451000
H       5.084000   -5.392000   -3.708000
H       5.738000   -3.773000   -3.508000
H       7.056000   -3.381000    0.170000
H       7.706000   -3.303000   -1.467000
H       8.067000   -2.022000   -0.318000
H       2.076000    1.806000    6.310000
H       0.775000    2.705000    5.536000
H       0.427000    1.514000    6.791000
H       7.550000    3.445000    3.216000
H       6.435000    3.350000    4.580000
H       7.039000    1.880000    3.827000
H       5.072000    5.306000    1.449000
H       5.624000    4.227000    0.173000
H       3.910000    4.307000    0.575000
H       7.284000    2.343000    0.457000
H       8.420000    1.716000    1.656000
H       8.299000    0.976000    0.059000
H       7.490000   -1.945000    2.419000
H       7.033000   -0.873000    3.744000
H       5.817000   -1.891000    2.965000
H       3.909000    4.071000    3.797000
H       2.518000    3.357000    3.002000
H       3.022000    2.897000    4.619000
H      -1.950000    0.829000    6.573000
H      -1.746000    2.564000    6.356000
H      -3.268000    1.964000    6.752000
H      -7.044000   -1.624000   -0.797000
H      -8.053000   -1.966000    0.587000
H      -7.019000   -3.175000    0.034000
Si      1.743000    6.167000   -2.101000
Si     -1.348000    5.394000   -2.275000
Si     -3.121000    3.716000   -4.322000
O       0.309000    5.365000   -2.704000
O      -1.657000    4.321000   -3.569000
C       1.638000    6.010000   -0.245000
C       3.125000    5.200000   -2.882000
C       1.624000    7.924000   -2.703000
C      -2.101000    7.049000   -2.580000
C      -1.648000    4.615000   -0.634000
C      -4.301000    3.460000   -2.907000
C      -2.572000    2.138000   -5.136000
C      -3.635000    5.047000   -5.518000
Al      0.155000    4.147000   -4.202000
C       0.317000    5.155000   -5.859000
C       0.848000    2.404000   -3.713000
H       2.564000    6.360000    0.215000
H       0.823000    6.613000    0.163000
H       1.484000    4.969000    0.049000
H       3.053000    4.140000   -2.629000
H       3.121000    5.306000   -3.970000
H       4.090000    5.563000   -2.522000
H       0.761000    8.437000   -2.275000
H       2.518000    8.483000   -2.421000
H       1.539000    7.949000   -3.792000
H      -1.785000    7.763000   -1.817000
H      -1.812000    7.430000   -3.561000
H      -3.190000    6.986000   -2.534000
H      -1.152000    3.643000   -0.568000
H      -1.279000    5.253000    0.171000
H      -2.721000    4.476000   -0.483000
H      -3.859000    2.785000   -2.171000
H      -4.565000    4.397000   -2.409000
H      -5.227000    3.006000   -3.265000
H      -1.798000    2.306000   -5.889000
H      -2.186000    1.441000   -4.389000
H      -3.419000    1.661000   -5.635000
H      -2.841000    5.241000   -6.241000
H      -4.526000    4.739000   -6.069000
H      -3.867000    5.979000   -4.999000
H      -0.130000    4.615000   -6.699000
H      -0.186000    6.124000   -5.787000
H       1.360000    5.342000   -6.126000
H       0.738000    2.230000   -2.638000
H       0.304000    1.603000   -4.222000
H       1.905000    2.278000   -3.961000
