2
CO_S_0_C_0   E(RB3LYP)   -113.226552
C        0.000000000      0.000000000     -0.646000000
O        0.000000000      0.000000000      0.484000000
3
H2O_S_0_C_0   E(RB3LYP)   -76.365408
O        0.000000000      0.000000000      0.121000000
H        0.000000000      0.755000000     -0.484000000
H        0.000000000     -0.755000000     -0.484000000
12
DMF_S_0_C_0    E(RB3LYP) -248.352194
O      -1.95357       -0.09501       -0.00042
C      -0.86060       -0.64407        0.00083
N       0.34221       -0.01997        0.00012
C       1.58614       -0.76246       -0.00019
C       0.42473        1.42809       -0.00000
H       0.95812        1.78807        0.89599
H      -0.59325        1.83536       -0.00522
H       0.96724        1.78690       -0.89089
H       1.37643       -1.84114        0.00194
H       2.18908       -0.52081        0.89166
H       2.18712       -0.52382       -0.89419
H      -0.75329       -1.75410       -0.00060
25
PhO2H_S_0_C_m1   E(RB3LYP)   -614.095250
C       -3.966000000     -0.930000000      0.907000000
C       -4.122000000      0.433000000      0.623000000
C       -3.132000000      1.138000000     -0.062000000
C       -1.946000000      0.496000000     -0.486000000
C       -1.797000000     -0.882000000     -0.198000000
C       -2.796000000     -1.575000000      0.489000000
H       -4.743000000     -1.479000000      1.444000000
H       -5.030000000      0.956000000      0.939000000
H       -3.250000000      2.202000000     -0.284000000
H       -0.886000000     -1.382000000     -0.535000000
H       -2.657000000     -2.640000000      0.699000000
O       -1.020000000      1.195000000     -1.136000000
H       -0.146000000      0.595000000     -1.344000000
C        1.911000000     -0.072000000     -0.698000000
C        3.085000000     -0.882000000     -0.762000000
C        4.104000000     -0.776000000      0.184000000
C        4.014000000      0.138000000      1.245000000
C        2.871000000      0.946000000      1.330000000
C        1.844000000      0.851000000      0.391000000
H        3.161000000     -1.597000000     -1.587000000
H        4.986000000     -1.418000000      0.094000000
H        4.814000000      0.218000000      1.984000000
H        2.779000000      1.668000000      2.149000000
H        0.961000000      1.490000000      0.467000000
O        0.967000000     -0.185000000     -1.589000000
13
PhOH_S_0_C_0   E(RB3LYP)   -307.276531
C        1.861000000      0.033000000      0.000000000
C        1.178000000     -1.190000000      0.000000000
C       -0.218000000     -1.227000000      0.000000000
C       -0.949000000     -0.028000000      0.000000000
C       -0.270000000      1.200000000      0.000000000
C        1.128000000      1.223000000      0.000000000
H        2.952000000      0.056000000      0.000000000
H        1.737000000     -2.129000000      0.000000000
H       -0.760000000     -2.174000000      0.000000000
H       -0.840000000      2.133000000      0.000000000
H        1.645000000      2.186000000      0.000000000
O       -2.303000000     -0.114000000      0.000000000
H       -2.687000000      0.775000000      0.000000000
33
PhBPO_S_0_C_0 E(RB3LYP) = -1109.809728
C       -1.542140000     -3.523787000     -0.002328000
C       -0.581717000     -2.685544000      0.578269000
C       -0.733715000     -1.305267000      0.468567000
C       -1.837469000     -0.740979000     -0.210507000
C       -2.788416000     -1.585407000     -0.792070000
C       -2.634319000     -2.972705000     -0.683443000
P       0.357619000     -0.000888000      1.128181000
C       -1.836525000      0.742807000     -0.210052000
C       -0.732234000      1.305314000      0.469639000
C       -2.786117000      1.588769000     -0.791591000
C       -2.630192000      2.975810000     -0.682341000
C       -1.537508000      3.525133000     -0.000611000
C       -0.578393000      2.685346000      0.579905000
C        1.864243000     -0.000916000      0.108003000
C        1.805824000      0.000177000     -1.294408000
C        2.986738000      0.000188000     -2.037900000
C        4.226176000     -0.000842000     -1.385027000
C        4.284456000     -0.001945000      0.011637000
C        3.103592000     -0.002001000      0.760639000
O        0.671485000     -0.001981000      2.605319000
H        0.839471000      0.001016000     -1.805135000
H        2.942894000      0.001033000     -3.129372000
H        5.149063000     -0.000798000     -1.969780000
H        5.251518000     -0.002764000      0.519941000
H        3.127489000     -0.002855000      1.852214000
H        0.274841000     -3.109136000      1.108318000
H       -3.377955000     -3.632543000     -1.136046000
H       -1.439038000     -4.608210000      0.075762000
H       -3.646534000     -1.172693000     -1.326345000
H       -3.372760000      3.636835000     -1.134964000
H       -1.432942000      4.609382000      0.077935000
H        0.278603000      3.107560000      1.110357000
H       -3.644533000      1.177428000     -1.326436000
33
PhBPO_S_half_C_m1 E(UB3LYP) = -1109.886987
C       -1.563712000     -3.522897000     -0.006700000
C       -0.590728000     -2.674260000      0.514875000
C       -0.741684000     -1.280780000      0.429197000
C       -1.916082000     -0.707913000     -0.201708000
C       -2.892953000     -1.593189000     -0.715296000
C       -2.722619000     -2.968732000     -0.622532000
P       0.336684000     -0.000745000      1.076303000
C       -1.904659000      0.731093000     -0.208043000
C       -0.722558000      1.290543000      0.420281000
C       -2.866370000      1.627320000     -0.731189000
C       -2.674443000      3.000730000     -0.649679000
C       -1.508107000      3.541599000     -0.036014000
C       -0.549575000      2.682101000      0.494464000
C        1.906267000     -0.016018000      0.111265000
C        1.894552000     -0.062297000     -1.291522000
C        3.093616000     -0.068061000     -2.007742000
C        4.316893000     -0.026420000     -1.325949000
C        4.335347000      0.020281000      0.071498000
C        3.132880000      0.024758000      0.787113000
O        0.719919000      0.005396000      2.554071000
H        0.938421000     -0.094155000     -1.821060000
H        3.077993000     -0.105037000     -3.100034000
H        5.255186000     -0.030758000     -1.886388000
H        5.289076000      0.052330000      0.604945000
H        3.121728000      0.058688000      1.878375000
H        0.299123000     -3.094897000      0.995694000
H       -3.488785000     -3.635985000     -1.027379000
H       -1.443706000     -4.607335000      0.057146000
H       -3.791173000     -1.191139000     -1.194170000
H       -3.428960000      3.676610000     -1.062023000
H       -1.371240000      4.624514000      0.019341000
H        0.346051000      3.092547000      0.973386000
H       -3.769724000      1.235473000     -1.208863000
105
Cr_dhbpy_CO2H_DMF_S_1_C_m1    E(UB3LYP) -3216.775229
Cr      0.178000    0.560000   -0.663000
O       1.648000   -0.682000   -0.740000
N      -1.190000    2.023000   -0.654000
N       1.416000    2.095000   -0.326000
C      -2.496000   -0.689000   -0.599000
C      -3.213000   -1.903000   -0.326000
C      -4.528000   -1.818000    0.124000
H      -5.064000   -2.740000    0.343000
C      -5.195000   -0.599000    0.356000
C      -4.491000    0.564000    0.072000
H      -4.955000    1.528000    0.264000
C      -3.168000    0.558000   -0.425000
C      -2.547000    1.872000   -0.730000
C      -3.348000    2.972000   -1.044000
H      -4.421000    2.843000   -1.170000
C      -2.772000    4.254000   -1.207000
H      -3.404000    5.109000   -1.455000
C      -1.412000    4.412000   -1.035000
H      -0.953000    5.396000   -1.129000
C      -0.611000    3.282000   -0.755000
C       0.808000    3.322000   -0.550000
C       1.575000    4.508000   -0.555000
H       1.092000    5.470000   -0.723000
C       2.938000    4.430000   -0.355000
H       3.554000    5.331000   -0.376000
C       3.537000    3.173000   -0.131000
H       4.616000    3.110000   -0.016000
C       2.759000    2.009000   -0.099000
C       3.415000    0.698000    0.144000
C       4.673000    0.695000    0.783000
H       5.030000    1.631000    1.212000
C       5.467000   -0.440000    0.907000
C       4.980000   -1.620000    0.314000
H       5.602000   -2.509000    0.343000
C       3.731000   -1.709000   -0.299000
C       2.872000   -0.553000   -0.308000
C      -2.512000   -3.270000   -0.447000
C      -1.413000   -3.344000    0.634000
H      -0.733000   -2.489000    0.558000
H      -0.829000   -4.272000    0.531000
H      -1.869000   -3.342000    1.637000
C      -3.480000   -4.443000   -0.212000
H      -3.918000   -4.427000    0.798000
H      -2.932000   -5.392000   -0.317000
H      -4.305000   -4.449000   -0.943000
C      -1.896000   -3.470000   -1.850000
H      -2.672000   -3.385000   -2.629000
H      -1.452000   -4.476000   -1.924000
H      -1.116000   -2.730000   -2.053000
C      -6.619000   -0.602000    0.930000
C      -7.173000    0.820000    1.108000
H      -6.561000    1.411000    1.807000
H      -8.195000    0.775000    1.515000
H      -7.217000    1.363000    0.151000
C      -6.613000   -1.293000    2.311000
H      -6.253000   -2.331000    2.243000
H      -7.629000   -1.316000    2.738000
H      -5.958000   -0.754000    3.013000
C      -7.558000   -1.372000   -0.022000
H      -7.587000   -0.893000   -1.013000
H      -8.585000   -1.394000    0.379000
H      -7.231000   -2.414000   -0.160000
C       6.812000   -0.368000    1.650000
C       7.723000    0.682000    0.979000
H       7.920000    0.413000   -0.071000
H       8.691000    0.749000    1.503000
H       7.267000    1.683000    0.991000
C       6.565000    0.040000    3.118000
H       6.070000    1.020000    3.187000
H       7.517000    0.103000    3.671000
H       5.922000   -0.698000    3.625000
C       7.549000   -1.716000    1.643000
H       6.961000   -2.506000    2.136000
H       8.503000   -1.622000    2.185000
H       7.779000   -2.051000    0.620000
C       3.265000   -3.020000   -0.961000
C       2.044000   -3.589000   -0.211000
H       2.298000   -3.806000    0.840000
H       1.706000   -4.529000   -0.679000
H       1.216000   -2.874000   -0.229000
C       2.887000   -2.757000   -2.436000
H       2.077000   -2.021000   -2.509000
H       2.557000   -3.693000   -2.916000
H       3.758000   -2.379000   -2.997000
C       4.364000   -4.096000   -0.952000
H       5.273000   -3.763000   -1.477000
H       3.994000   -4.998000   -1.464000
H       4.649000   -4.391000    0.070000
O      -1.247000   -0.758000   -1.019000
C       0.351000    0.789000   -2.713000
O      -0.415000   -0.105000   -3.411000
O       1.042000    1.566000   -3.349000
C      -0.795000    1.087000    2.057000
O      -0.131000    0.186000    1.518000
N      -1.907000    0.894000    2.769000
H      -0.500000    2.150000    1.970000
C      -2.463000   -0.438000    2.949000
C      -2.681000    2.011000    3.279000
H      -2.166000    2.955000    3.055000
H      -2.816000    1.925000    4.368000
H      -3.674000    2.027000    2.801000
H      -2.597000   -0.646000    4.022000
H      -1.779000   -1.169000    2.508000
H      -3.436000   -0.510000    2.442000
H      -0.913000   -0.581000   -2.705000
126
Crdhbpy_CO2H_PhBPO_S_onehalf_C_m2 E(UB3LYP) = -4078.338009
Cr     -0.055000    0.550000   -1.411000
O      -1.504000    1.742000   -0.889000
O       1.465000    1.852000   -1.218000
N      -1.372000   -0.912000   -1.848000
N       1.241000   -0.792000   -2.162000
C      -2.738000    1.469000   -0.575000
C      -3.560000    2.515000   -0.018000
C      -4.838000    2.205000    0.444000
H      -5.433000    3.002000    0.881000
C      -5.388000    0.912000    0.385000
C      -4.616000   -0.065000   -0.234000
H      -5.015000   -1.077000   -0.299000
C      -3.334000    0.175000   -0.775000
C      -2.713000   -0.899000   -1.596000
C      -3.529000   -1.893000   -2.153000
H      -4.606000   -1.860000   -2.007000
C      -2.973000   -2.920000   -2.945000
H      -3.618000   -3.694000   -3.367000
C      -1.616000   -2.926000   -3.191000
H      -1.165000   -3.712000   -3.797000
C      -0.809000   -1.904000   -2.645000
C       0.606000   -1.817000   -2.847000
C       1.356000   -2.692000   -3.665000
H       0.854000   -3.488000   -4.215000
C       2.721000   -2.523000   -3.771000
H       3.312000   -3.172000   -4.421000
C       3.355000   -1.512000   -3.010000
H       4.434000   -1.381000   -3.073000
C       2.599000   -0.681000   -2.182000
C       3.276000    0.279000   -1.270000
C       4.559000   -0.063000   -0.806000
H       4.969000   -1.028000   -1.104000
C       5.305000    0.756000    0.040000
C       4.714000    1.967000    0.429000
H       5.266000    2.622000    1.096000
C       3.431000    2.359000    0.032000
C       2.678000    1.502000   -0.833000
C      -3.363000   -1.611000    3.409000
C      -2.139000   -1.077000    3.024000
C      -1.286000   -1.806000    2.175000
C      -1.675000   -3.116000    1.690000
C      -2.934000   -3.620000    2.078000
C      -3.763000   -2.888000    2.921000
P       0.261000   -1.299000    1.454000
C      -0.670000   -3.723000    0.851000
C       0.486000   -2.875000    0.648000
C      -0.675000   -4.998000    0.247000
C       0.412000   -5.429000   -0.506000
C       1.550000   -4.596000   -0.682000
C       1.578000   -3.330000   -0.110000
C       1.529000   -1.047000    2.746000
C       1.449000   -1.710000    3.981000
C       2.450000   -1.539000    4.940000
C       3.546000   -0.709000    4.670000
C       3.633000   -0.051000    3.438000
C       2.629000   -0.215000    2.480000
O       0.305000    0.004000    0.620000
H       0.592000   -2.357000    4.188000
H       2.376000   -2.051000    5.903000
H       4.329000   -0.575000    5.420000
H       4.479000    0.605000    3.220000
H       2.686000    0.311000    1.528000
H      -1.837000   -0.086000    3.378000
H      -4.735000   -3.294000    3.212000
H      -4.024000   -1.050000    4.073000
H      -3.262000   -4.599000    1.715000
H       0.391000   -6.420000   -0.967000
H       2.393000   -4.942000   -1.285000
H       2.445000   -2.681000   -0.263000
H      -1.539000   -5.657000    0.378000
C      -0.258000    1.325000   -3.357000
O       0.596000    2.369000   -3.606000
O      -1.023000    1.003000   -4.254000
C      -3.018000    3.955000    0.070000
C      -1.826000    4.002000    1.046000
C      -2.565000    4.440000   -1.326000
C      -4.079000    4.946000    0.577000
H      -2.142000    3.701000    2.059000
H      -1.032000    3.327000    0.715000
H      -1.415000    5.024000    1.110000
H      -3.415000    4.442000   -2.028000
H      -2.177000    5.470000   -1.263000
H      -1.779000    3.790000   -1.730000
H      -3.650000    5.961000    0.594000
H      -4.967000    4.970000   -0.073000
H      -4.411000    4.713000    1.601000
C      -6.782000    0.566000    0.937000
C      -7.666000    0.014000   -0.201000
C      -6.654000   -0.504000    2.041000
C      -7.486000    1.793000    1.537000
H      -7.776000    0.758000   -1.006000
H      -7.236000   -0.898000   -0.643000
H      -8.673000   -0.238000    0.173000
H      -6.046000   -0.129000    2.878000
H      -7.648000   -0.780000    2.432000
H      -6.170000   -1.418000    1.668000
H      -8.478000    1.504000    1.920000
H      -6.916000    2.220000    2.376000
H      -7.636000    2.585000    0.788000
C       2.797000    3.644000    0.598000
C       2.270000    4.560000   -0.529000
C       1.641000    3.233000    1.536000
C       3.796000    4.475000    1.423000
H       3.089000    4.843000   -1.211000
H       1.491000    4.059000   -1.111000
H       1.854000    5.486000   -0.098000
H       2.039000    2.703000    2.415000
H       1.094000    4.122000    1.889000
H       0.943000    2.560000    1.025000
H       3.295000    5.382000    1.795000
H       4.171000    3.925000    2.300000
H       4.663000    4.793000    0.822000
C       6.704000    0.315000    0.503000
C       7.316000    1.299000    1.513000
C       6.624000   -1.073000    1.173000
C       7.640000    0.232000   -0.721000
H       7.444000    2.303000    1.081000
H       6.694000    1.394000    2.417000
H       8.309000    0.943000    1.827000
H       6.244000   -1.838000    0.481000
H       7.623000   -1.396000    1.511000
H       5.956000   -1.049000    2.048000
H       8.651000   -0.089000   -0.420000
H       7.264000   -0.487000   -1.465000
H       7.725000    1.213000   -1.214000
H       1.136000    2.418000   -2.778000
126
Crdhbpy_CO2H_PhBPO_S_threehalves_C_m2 E(UB3LYP) = -4078.338706
Cr       0.054939000      0.543352000     -1.433623000
O       -1.390199000      1.765037000     -0.966096000
O        1.597448000      1.804233000     -1.178562000
N       -1.274305000     -0.898148000     -1.902280000
N        1.343595000     -0.820835000     -2.161471000
C       -2.624696000      1.502906000     -0.645759000
C       -3.432658000      2.553421000     -0.079253000
C       -4.721693000      2.260890000      0.363528000
H       -5.308876000      3.062749000      0.801341000
C       -5.294637000      0.979020000      0.280722000
C       -4.526779000     -0.008034000     -0.330494000
H       -4.942791000     -1.011740000     -0.410515000
C       -3.235150000      0.215999000     -0.852214000
C       -2.618554000     -0.863088000     -1.672408000
C       -3.441946000     -1.837567000     -2.252688000
H       -4.520227000     -1.786828000     -2.124465000
C       -2.891348000     -2.863656000     -3.049545000
H       -3.542723000     -3.622497000     -3.489250000
C       -1.530841000     -2.889968000     -3.273745000
H       -1.082491000     -3.677106000     -3.879099000
C       -0.716561000     -1.886940000     -2.705548000
C        0.702387000     -1.822528000     -2.879192000
C        1.450408000     -2.692064000     -3.706075000
H        0.941338000     -3.465213000     -4.281363000
C        2.818908000     -2.547848000     -3.786082000
H        3.409107000     -3.192654000     -4.441043000
C        3.459129000     -1.560672000     -2.995529000
H        4.540707000     -1.446601000     -3.041367000
C        2.706387000     -0.731107000     -2.164203000
C        3.387249000      0.205914000     -1.230698000
C        4.665078000     -0.153555000     -0.765501000
H        5.074506000     -1.110367000     -1.088380000
C        5.407849000      0.637800000      0.108610000
C        4.812711000      1.835036000      0.535535000
H        5.359023000      2.463977000      1.231871000
C        3.536075000      2.245024000      0.137020000
C        2.794981000      1.424723000     -0.773279000
C       -3.381325000     -1.045423000      3.664859000
C       -2.135220000     -0.684507000      3.165023000
C       -1.454664000     -1.541623000      2.281596000
C       -2.049987000     -2.794308000      1.868390000
C       -3.320662000     -3.129059000      2.383094000
C       -3.972075000     -2.277414000      3.268172000
P       0.104858000     -1.276904000      1.458752000
C       -1.212272000     -3.540859000      0.959560000
C        0.030548000     -2.864116000      0.649676000
C       -1.453754000     -4.798528000      0.370352000
C       -0.516597000     -5.369427000     -0.486075000
C        0.702287000     -4.701770000     -0.775993000
C        0.968159000     -3.460540000     -0.208976000
C        1.458920000     -1.224003000      2.688689000
C        1.371398000     -1.952781000      3.886467000
C        2.421748000     -1.925907000      4.806993000
C        3.572103000     -1.173497000      4.536568000
C        3.665400000     -0.450146000      3.342794000
C        2.615117000     -0.474043000      2.420326000
O        0.305730000      0.004951000      0.618731000
H        0.470916000     -2.535727000      4.096417000
H        2.343222000     -2.489318000      5.740295000
H        4.392659000     -1.149705000      5.258076000
H        4.552828000      0.147722000      3.126094000
H        2.678595000      0.100814000      1.497512000
H       -1.681069000      0.267455000      3.458270000
H       -4.956433000     -2.551151000      3.655333000
H       -3.910992000     -0.384753000      4.355484000
H       -3.797008000     -4.068076000      2.086041000
H       -0.722201000     -6.341881000     -0.941725000
H        1.423865000     -5.153714000     -1.460594000
H        1.898907000     -2.940191000     -0.445057000
H       -2.386528000     -5.328569000      0.584890000
C       -0.067959000      1.324309000     -3.380749000
O        0.814617000      2.352890000     -3.594604000
O       -0.807120000      1.020605000     -4.304425000
C       -2.867372000      3.982731000      0.035485000
C       -1.671964000      3.992874000      1.008530000
C       -2.411661000      4.487526000     -1.352550000
C       -3.910589000      4.981394000      0.566088000
H       -1.988328000      3.672385000      2.015091000
H       -0.887566000      3.316217000      0.659791000
H       -1.248871000      5.008349000      1.094357000
H       -3.265205000      4.521761000     -2.049814000
H       -2.002649000      5.508734000     -1.270362000
H       -1.641665000      3.830123000     -1.773490000
H       -3.463451000      5.987237000      0.605626000
H       -4.799151000      5.036326000     -0.082460000
H       -4.246135000      4.730165000      1.584289000
C       -6.716297000      0.663967000      0.777653000
C       -7.585392000      0.209245000     -0.414738000
C       -6.670615000     -0.462911000      1.827710000
C       -7.388203000      1.888022000      1.419958000
H       -7.639352000      0.998034000     -1.182100000
H       -7.175202000     -0.694848000     -0.889918000
H       -8.612697000     -0.020013000     -0.085213000
H       -6.070520000     -0.160434000      2.698795000
H       -7.687149000     -0.711975000      2.175667000
H       -6.217756000     -1.379680000      1.423177000
H       -8.397639000      1.619120000      1.768919000
H       -6.820085000      2.254322000      2.289136000
H       -7.493293000      2.719962000      0.706535000
C        2.895490000      3.506554000      0.747086000
C        2.387930000      4.470819000     -0.347088000
C        1.727991000      3.056565000      1.651904000
C        3.884312000      4.299928000      1.620014000
H        3.220149000      4.790390000     -0.996626000
H        1.625221000      3.993675000     -0.970308000
H        1.956970000      5.373829000      0.116718000
H        2.116638000      2.492013000      2.514104000
H        1.176446000      3.930437000      2.035636000
H        1.035409000      2.402111000      1.110437000
H        3.377830000      5.191261000      2.022604000
H        4.246816000      3.714132000      2.478384000
H        4.759460000      4.643187000      1.045381000
C        6.812399000      0.193420000      0.550120000
C        7.394519000      1.111756000      1.636483000
C        6.767588000     -1.243689000      1.110362000
C        7.755702000      0.227742000     -0.671770000
H        7.511673000      2.146464000      1.280064000
H        6.759253000      1.132259000      2.535795000
H        8.389946000      0.749794000      1.937630000
H        6.418531000     -1.965510000      0.357121000
H        7.772508000     -1.561582000      1.433213000
H        6.091714000     -1.308827000      1.976327000
H        8.773607000     -0.090842000     -0.391047000
H        7.398597000     -0.441480000     -1.469667000
H        7.817292000      1.245847000     -1.088193000
H        1.326274000      2.388663000     -2.748104000
126
Crdhbpy_CO2H_PhBPO_S_fivehalves_C_m2  E(UB3LYP) = -4078.331169
Cr     -0.014000    0.554000   -1.414000
O      -1.462000    1.748000   -0.914000
O       1.518000    1.825000   -1.225000
N      -1.365000   -0.919000   -1.852000
N       1.302000   -0.834000   -2.137000
C      -2.700000    1.483000   -0.598000
C      -3.506000    2.529000   -0.025000
C      -4.792000    2.232000    0.426000
H      -5.377000    3.030000    0.874000
C      -5.364000    0.950000    0.339000
C      -4.602000   -0.029000   -0.292000
H      -5.018000   -1.032000   -0.384000
C      -3.311000    0.199000   -0.813000
C      -2.697000   -0.880000   -1.637000
C      -3.529000   -1.856000   -2.223000
H      -4.608000   -1.804000   -2.108000
C      -2.959000   -2.883000   -3.006000
H      -3.603000   -3.646000   -3.450000
C      -1.599000   -2.916000   -3.217000
H      -1.150000   -3.707000   -3.816000
C      -0.781000   -1.904000   -2.642000
C       0.634000   -1.839000   -2.822000
C       1.383000   -2.737000   -3.634000
H       0.875000   -3.523000   -4.192000
C       2.749000   -2.593000   -3.721000
H       3.331000   -3.261000   -4.361000
C       3.407000   -1.589000   -2.971000
H       4.486000   -1.474000   -3.034000
C       2.646000   -0.733000   -2.156000
C       3.326000    0.243000   -1.260000
C       4.612000   -0.092000   -0.801000
H       5.026000   -1.054000   -1.102000
C       5.358000    0.731000    0.042000
C       4.761000    1.937000    0.434000
H       5.311000    2.593000    1.102000
C       3.476000    2.326000    0.038000
C       2.728000    1.469000   -0.832000
C      -3.369000   -1.300000    3.484000
C      -2.123000   -0.864000    3.049000
C      -1.344000   -1.681000    2.210000
C      -1.832000   -2.976000    1.782000
C      -3.110000   -3.383000    2.224000
C      -3.863000   -2.566000    3.060000
P       0.220000   -1.312000    1.446000
C      -0.896000   -3.677000    0.938000
C       0.310000   -2.918000    0.676000
C      -1.005000   -4.968000    0.377000
C       0.027000   -5.495000   -0.392000
C       1.212000   -4.746000   -0.632000
C       1.342000   -3.467000   -0.104000
C       1.529000   -1.118000    2.708000
C       1.454000   -1.804000    3.932000
C       2.477000   -1.674000    4.875000
C       3.586000   -0.864000    4.601000
C       3.666000   -0.184000    3.381000
C       2.643000   -0.308000    2.437000
O       0.341000   -0.033000    0.581000
H       0.586000   -2.433000    4.143000
H       2.408000   -2.204000    5.829000
H       4.385000   -0.762000    5.340000
H       4.522000    0.458000    3.161000
H       2.695000    0.233000    1.493000
H      -1.746000    0.117000    3.357000
H      -4.851000   -2.895000    3.391000
H      -3.975000   -0.671000    4.141000
H      -3.511000   -4.350000    1.909000
H      -0.074000   -6.497000   -0.818000
H       2.009000   -5.167000   -1.249000
H       2.242000   -2.881000   -0.308000
H      -1.907000   -5.562000    0.554000
C      -0.203000    1.301000   -3.381000
O       0.638000    2.358000   -3.612000
O      -0.959000    0.978000   -4.283000
C      -2.943000    3.959000    0.093000
C      -1.750000    3.968000    1.069000
C      -2.486000    4.467000   -1.294000
C      -3.989000    4.956000    0.623000
H      -2.070000    3.651000    2.075000
H      -0.967000    3.288000    0.723000
H      -1.323000    4.982000    1.153000
H      -3.340000    4.504000   -1.991000
H      -2.077000    5.488000   -1.208000
H      -1.717000    3.811000   -1.717000
H      -3.544000    5.962000    0.663000
H      -4.877000    5.008000   -0.025000
H      -4.324000    4.704000    1.642000
C      -6.776000    0.624000    0.855000
C      -7.663000    0.181000   -0.328000
C      -6.707000   -0.516000    1.890000
C      -7.440000    1.838000    1.524000
H      -7.734000    0.980000   -1.084000
H      -7.257000   -0.714000   -0.823000
H      -8.683000   -0.058000    0.016000
H      -6.093000   -0.223000    2.754000
H      -7.717000   -0.773000    2.252000
H      -6.260000   -1.427000    1.465000
H      -8.442000    1.561000    1.887000
H      -6.858000    2.196000    2.387000
H      -7.561000    2.678000    0.822000
C       2.834000    3.600000    0.619000
C       2.289000    4.523000   -0.493000
C       1.693000    3.166000    1.564000
C       3.833000    4.433000    1.443000
H       3.099000    4.822000   -1.179000
H       1.508000    4.023000   -1.074000
H       1.869000    5.440000   -0.048000
H       2.107000    2.632000    2.434000
H       1.140000    4.044000    1.933000
H       0.997000    2.489000    1.057000
H       3.325000    5.333000    1.825000
H       4.219000    3.881000    2.313000
H       4.692000    4.764000    0.838000
C       6.765000    0.302000    0.492000
C       7.364000    1.275000    1.520000
C       6.712000   -1.101000    1.132000
C       7.696000    0.261000   -0.739000
H       7.479000    2.289000    1.107000
H       6.741000    1.345000    2.425000
H       8.362000    0.926000    1.826000
H       6.346000   -1.859000    0.424000
H       7.717000   -1.411000    1.461000
H       6.046000   -1.109000    2.008000
H       8.714000   -0.050000   -0.449000
H       7.327000   -0.448000   -1.495000
H       7.763000    1.254000   -1.211000
H       1.180000    2.404000   -2.785000
139
Crdhbpy_CO2H_PhBPO_PhOH_S_threehalves_C_m2 E(UB3LYP) = -4385.643013
Cr     -0.009000    0.577000    0.859000
O       1.578000    0.883000   -0.231000
O      -1.208000    1.995000    0.067000
N       0.978000   -0.781000    1.974000
N      -1.442000    0.218000    2.231000
C       2.627000    0.126000   -0.402000
C       3.541000    0.436000   -1.472000
C       4.613000   -0.418000   -1.723000
H       5.283000   -0.174000   -2.542000
C       4.865000   -1.583000   -0.977000
C       4.008000   -1.837000    0.089000
H       4.173000   -2.735000    0.683000
C       2.931000   -0.997000    0.444000
C       2.227000   -1.278000    1.726000
C       2.872000   -2.038000    2.709000
H       3.888000   -2.390000    2.547000
C       2.238000   -2.319000    3.938000
H       2.750000   -2.919000    4.693000
C       0.976000   -1.816000    4.177000
H       0.464000   -2.024000    5.115000
C       0.347000   -1.029000    3.190000
C      -0.958000   -0.459000    3.342000
C      -1.741000   -0.554000    4.515000
H      -1.348000   -1.070000    5.391000
C      -2.997000    0.015000    4.544000
H      -3.606000   -0.026000    5.449000
C      -3.499000    0.640000    3.376000
H      -4.495000    1.080000    3.383000
C      -2.720000    0.701000    2.221000
C      -3.302000    1.238000    0.962000
C      -4.689000    1.104000    0.775000
H      -5.259000    0.577000    1.540000
C      -5.354000    1.583000   -0.353000
C      -4.568000    2.214000   -1.329000
H      -5.056000    2.587000   -2.224000
C      -3.180000    2.358000   -1.224000
C      -2.519000    1.861000   -0.058000
C       1.901000   -4.208000   -2.756000
C       0.896000   -3.286000   -2.485000
C       0.182000   -3.357000   -1.275000
C       0.498000   -4.372000   -0.293000
C       1.530000   -5.287000   -0.591000
C       2.214000   -5.213000   -1.799000
P      -1.090000   -2.264000   -0.672000
C      -0.332000   -4.290000    0.886000
C      -1.287000   -3.202000    0.832000
C      -0.323000   -5.116000    2.028000
C      -1.214000   -4.888000    3.072000
C      -2.150000   -3.823000    3.007000
C      -2.182000   -2.990000    1.894000
C      -2.576000   -2.378000   -1.734000
C      -2.919000   -3.587000   -2.361000
C      -4.066000   -3.669000   -3.153000
C      -4.884000   -2.544000   -3.321000
C      -4.549000   -1.340000   -2.694000
C      -3.400000   -1.254000   -1.901000
O      -0.805000   -0.745000   -0.597000
H      -2.276000   -4.462000   -2.232000
H      -4.324000   -4.611000   -3.644000
H      -5.781000   -2.608000   -3.943000
H      -5.175000   -0.455000   -2.824000
H      -3.128000   -0.316000   -1.422000
H       0.658000   -2.503000   -3.213000
H       3.011000   -5.929000   -2.013000
H       2.455000   -4.159000   -3.696000
H       1.792000   -6.064000    0.133000
H      -1.191000   -5.534000    3.954000
H      -2.834000   -3.644000    3.840000
H      -2.891000   -2.161000    1.852000
H       0.391000   -5.942000    2.094000
C       0.712000    2.136000    2.079000
O       0.118000    3.355000    1.760000
O       1.586000    2.165000    2.927000
C       3.330000    1.700000   -2.328000
C       2.003000    1.587000   -3.103000
C       3.301000    2.952000   -1.427000
C       4.457000    1.902000   -3.356000
H       2.017000    0.714000   -3.777000
H       1.164000    1.479000   -2.411000
H       1.837000    2.487000   -3.720000
H       4.251000    3.064000   -0.882000
H       3.158000    3.861000   -2.035000
H       2.489000    2.898000   -0.695000
H       4.267000    2.826000   -3.924000
H       5.443000    2.003000   -2.876000
H       4.513000    1.075000   -4.081000
C       6.050000   -2.523000   -1.264000
C       6.986000   -2.554000   -0.037000
C       5.537000   -3.948000   -1.546000
C       6.870000   -2.062000   -2.480000
H       7.371000   -1.546000    0.186000
H       6.462000   -2.921000    0.859000
H       7.847000   -3.218000   -0.219000
H       4.881000   -3.960000   -2.429000
H       6.379000   -4.635000   -1.730000
H       4.954000   -4.346000   -0.702000
H       7.701000   -2.763000   -2.656000
H       6.258000   -2.032000   -3.395000
H       7.304000   -1.062000   -2.327000
C      -2.366000    2.949000   -2.390000
C      -1.442000    4.095000   -1.921000
C      -1.534000    1.806000   -3.010000
C      -3.267000    3.526000   -3.497000
H      -2.033000    4.904000   -1.460000
H      -0.705000    3.747000   -1.191000
H      -0.906000    4.523000   -2.785000
H      -2.202000    1.061000   -3.471000
H      -0.863000    2.195000   -3.793000
H      -0.937000    1.294000   -2.247000
H      -2.636000    3.941000   -4.298000
H      -3.912000    2.760000   -3.952000
H      -3.911000    4.339000   -3.123000
C      -6.878000    1.421000   -0.478000
C      -7.395000    1.861000   -1.857000
C      -7.278000   -0.054000   -0.264000
C      -7.564000    2.290000    0.599000
H      -7.196000    2.927000   -2.049000
H      -6.935000    1.277000   -2.669000
H      -8.484000    1.712000   -1.912000
H      -6.993000   -0.414000    0.735000
H      -8.369000   -0.174000   -0.361000
H      -6.793000   -0.705000   -1.007000
H      -8.661000    2.193000    0.541000
H      -7.250000    1.993000    1.611000
H      -7.307000    3.353000    0.464000
H      -0.559000    3.091000    1.071000
C       5.485000    5.826000    1.191000
C       4.823000    6.566000    0.204000
C       4.754000    4.911000    1.957000
H       5.377000    7.287000   -0.404000
H       5.257000    4.325000    2.732000
C       3.456000    6.391000   -0.018000
C       3.386000    4.725000    1.747000
H       2.932000    6.957000   -0.791000
H       2.824000    3.996000    2.338000
C       2.727000    5.465000    0.748000
H       6.556000    5.963000    1.361000
O       1.412000    5.319000    0.485000
H       1.010000    4.612000    1.049000
139
Crdhbpy_CO2H_PhBPO_PhOH_S_threehalves_C_m2_TS E(UB3LYP) = -4385.615544
C        0.238895000      4.275174000      1.363525000
O       -0.345348000      3.550465000      1.914976000
Cr      -0.020412000      0.532891000      0.846895000
O        1.582742000      0.926554000     -0.186162000
O       -1.273490000      1.895654000      0.086691000
N        1.005790000     -0.824321000      1.952707000
N       -1.439518000      0.079341000      2.214552000
C        2.667952000      0.217805000     -0.363704000
C        3.579831000      0.597987000     -1.411036000
C        4.702972000     -0.190212000     -1.655185000
H        5.374226000      0.106827000     -2.454987000
C        5.004205000     -1.353957000     -0.925569000
C        4.138109000     -1.681144000      0.111428000
H        4.338820000     -2.586360000      0.682047000
C        3.005632000     -0.911627000      0.458973000
C        2.281180000     -1.269197000      1.706959000
C        2.930481000     -2.044468000      2.676647000
H        3.960990000     -2.352455000      2.520968000
C        2.289239000     -2.403732000      3.874823000
H        2.809235000     -3.018625000      4.612132000
C        1.000746000     -1.961102000      4.105146000
H        0.474479000     -2.230813000      5.019426000
C        0.369881000     -1.153427000      3.145660000
C       -0.954510000     -0.619207000      3.307903000
C       -1.732282000     -0.756592000      4.474681000
H       -1.327303000     -1.282543000      5.338448000
C       -3.003301000     -0.218547000      4.512695000
H       -3.612342000     -0.289693000      5.416022000
C       -3.517789000      0.407172000      3.355267000
H       -4.528721000      0.811081000      3.362596000
C       -2.740504000      0.516594000      2.203338000
C       -3.338593000      1.040273000      0.949514000
C       -4.717852000      0.846654000      0.750624000
H       -5.271173000      0.290360000      1.506876000
C       -5.391080000      1.302480000     -0.381021000
C       -4.624096000      1.974634000     -1.345665000
H       -5.120032000      2.331784000     -2.242934000
C       -3.245348000      2.180470000     -1.227468000
C       -2.574825000      1.701919000     -0.059298000
C        2.188661000     -4.077215000     -2.752641000
C        1.131104000     -3.212819000     -2.494284000
C        0.422287000     -3.314343000     -1.283256000
C        0.795424000     -4.296484000     -0.293278000
C        1.878346000     -5.151937000     -0.577533000
C        2.558693000     -5.051297000     -1.787131000
P      -0.927286000     -2.310301000     -0.698815000
C       -0.054387000     -4.265668000      0.878253000
C       -1.090426000     -3.259909000      0.798043000
C        0.008918000     -5.073210000      2.027590000
C       -0.912407000     -4.907326000      3.059390000
C       -1.935821000     -3.931796000      2.963080000
C       -2.021754000     -3.117257000      1.839620000
C       -2.375277000     -2.485737000     -1.796561000
C       -2.619052000     -3.694745000     -2.469163000
C       -3.742437000     -3.830249000     -3.287908000
C       -4.634582000     -2.760542000     -3.437400000
C       -4.397743000     -1.557056000     -2.764961000
C       -3.273581000     -1.417291000     -1.945960000
O       -0.732395000     -0.770900000     -0.598759000
H       -1.919287000     -4.526313000     -2.353622000
H       -3.922329000     -4.770733000     -3.814658000
H       -5.511903000     -2.865986000     -4.080414000
H       -5.081954000     -0.714213000     -2.881510000
H       -3.077525000     -0.476770000     -1.433640000
H        0.847244000     -2.455184000     -3.231113000
H        3.395280000     -5.722666000     -1.993290000
H        2.739640000     -4.006969000     -3.693591000
H        2.182868000     -5.905906000      0.153941000
H       -0.844847000     -5.535071000      3.951715000
H       -2.647569000     -3.804565000      3.781949000
H       -2.801198000     -2.354652000      1.776294000
H        0.790250000     -5.833676000      2.114925000
C        0.723121000      1.990802000      2.217020000
O        1.478011000      2.216841000      3.066913000
C        3.319020000      1.865092000     -2.247477000
C        2.004181000      1.707309000     -3.034928000
C        3.229113000      3.099877000     -1.326468000
C        4.442321000      2.133546000     -3.264307000
H        2.064126000      0.850824000     -3.727130000
H        1.165799000      1.544506000     -2.352853000
H        1.799860000      2.611955000     -3.632340000
H        4.165652000      3.233624000     -0.760988000
H        3.069467000      4.013703000     -1.921282000
H        2.403336000      3.013401000     -0.612964000
H        4.211101000      3.054155000     -3.822771000
H        5.418582000      2.277897000     -2.775289000
H        4.544318000      1.319034000     -3.998365000
C        6.247658000     -2.216631000     -1.203555000
C        7.153774000     -2.221201000      0.046469000
C        5.825620000     -3.662993000     -1.527320000
C        7.068347000     -1.681745000     -2.387831000
H        7.473745000     -1.198085000      0.300753000
H        6.631452000     -2.637731000      0.921174000
H        8.056683000     -2.829942000     -0.127965000
H        5.190622000     -3.692306000     -2.425364000
H        6.711448000     -4.294566000     -1.707715000
H        5.250754000     -4.113725000     -0.705389000
H        7.943703000     -2.328366000     -2.556710000
H        6.478931000     -1.667031000     -3.317699000
H        7.438748000     -0.661640000     -2.202742000
C       -2.447402000      2.825328000     -2.375801000
C       -1.598455000      4.015189000     -1.877780000
C       -1.544822000      1.737110000     -2.995035000
C       -3.362727000      3.362436000     -3.490621000
H       -2.245396000      4.790896000     -1.434278000
H       -0.864208000      3.716610000     -1.124238000
H       -1.062752000      4.473984000     -2.725865000
H       -2.163547000      0.963857000     -3.477295000
H       -0.882547000      2.172385000     -3.760770000
H       -0.934124000      1.246162000     -2.229369000
H       -2.743536000      3.818517000     -4.278957000
H       -3.958598000      2.566226000     -3.962255000
H       -4.054979000      4.135212000     -3.119952000
C       -6.904363000      1.069315000     -0.525433000
C       -7.427440000      1.506091000     -1.903020000
C       -7.231981000     -0.427300000     -0.340456000
C       -7.643761000      1.885231000      0.556723000
H       -7.277184000      2.582401000     -2.077209000
H       -6.932283000      0.957132000     -2.719188000
H       -8.508049000      1.306350000     -1.972387000
H       -6.939485000     -0.790006000      0.656138000
H       -8.315042000     -0.599723000     -0.451328000
H       -6.707676000     -1.040907000     -1.088502000
H       -8.733846000      1.734842000      0.484018000
H       -7.327067000      1.586660000      1.567915000
H       -7.437493000      2.961385000      0.442713000
H       -0.872941000      3.105477000      1.207819000
C        4.729656000      6.578985000      1.154681000
C        3.977461000      7.004888000      0.049594000
C        4.139470000      5.673871000      2.048662000
H        4.413670000      7.712539000     -0.663454000
H        4.705607000      5.326927000      2.919800000
C        2.680534000      6.539923000     -0.159472000
C        2.842134000      5.200252000      1.852340000
H        2.100802000      6.869577000     -1.026988000
H        2.409495000      4.486071000      2.556465000
C        2.058746000      5.610385000      0.729587000
H        5.747067000      6.943888000      1.315108000
O        0.852732000      5.180617000      0.508270000
126
Crdhbpy_CO2H_PhBPO_S_threehalves_C_m2_rotscan_neg049_0933dihedral E(UB3LYP) = -4078.335565
O       0.503230    0.065061    0.652758
Cr      0.345615   -1.272025   -0.972137
O      -1.136091   -0.336315   -1.803779
O       1.827344   -0.282061   -1.875096
N      -0.918912   -2.520622   -0.018223
N       1.723693   -2.483290   -0.120045
C      -2.396247   -0.315303   -1.473477
C      -3.258996    0.651970   -2.111625
C      -4.576067    0.767706   -1.682259
H      -5.213879    1.514503   -2.152585
C      -5.131305   -0.026944   -0.656865
C      -4.312116   -1.005038   -0.113335
H      -4.698784   -1.626474    0.688336
C      -2.975561   -1.218956   -0.522932
C      -2.277666   -2.419966    0.005209
C      -3.037162   -3.489479    0.502148
H      -4.122666   -3.450018    0.466333
C      -2.406040   -4.637489    1.021712
H      -3.007972   -5.460690    1.413972
C      -1.029020   -4.713121    1.026134
H      -0.522389   -5.589219    1.430310
C      -0.277053   -3.644779    0.484279
C       1.154168   -3.638531    0.405625
C       1.979179   -4.716991    0.806072
H       1.530845   -5.628087    1.202439
C       3.347047   -4.615029    0.668158
H       3.996710   -5.449942    0.940283
C       3.907521   -3.409714    0.180558
H       4.986700   -3.321220    0.074555
C       3.080210   -2.338643   -0.167388
C       3.682343   -1.028730   -0.540049
C       4.965467   -0.734008   -0.039420
H       5.427096   -1.451518    0.638458
C       5.655955    0.436652   -0.346817
C       4.994758    1.361588   -1.170221
H       5.499151    2.292289   -1.411759
C       3.705976    1.158542   -1.670659
C       3.025433   -0.065640   -1.369788
C      -1.792935    4.535668    0.509142
C      -0.850042    3.535170    0.710194
C      -1.204168    2.348097    1.379535
C      -2.552804    2.175118    1.888946
C      -3.488846    3.204950    1.661605
C      -3.124507    4.361517    0.980062
P      -0.207739    0.910300    1.729755
C      -2.734460    0.928183    2.591377
C      -1.535992    0.121074    2.618597
C      -3.896469    0.417309    3.205761
C      -3.883706   -0.833832    3.812488
C      -2.704109   -1.627791    3.818328
C      -1.543869   -1.148568    3.220613
C       1.179992    1.394167    2.828958
C       0.975748    2.289066    3.890548
C       2.031883    2.628878    4.739499
C       3.300835    2.072414    4.534981
C       3.509609    1.180634    3.477558
C       2.454784    0.843997    2.623287
H      -0.016421    2.720962    4.046844
H       1.867465    3.328679    5.562789
H       4.127179    2.336652    5.199682
H       4.498850    0.749516    3.311502
H       2.606177    0.163683    1.783479
H       0.168947    3.666786    0.341236
H      -3.865989    5.147185    0.812360
H      -1.514886    5.453613   -0.014719
H      -4.511207    3.097632    2.032910
H      -4.795238   -1.216581    4.279437
H      -2.715833   -2.618873    4.278571
H      -0.640247   -1.765140    3.202418
H      -4.818277    1.005467    3.199091
C       0.363822   -2.537056   -2.654294
O       1.204240   -2.089774   -3.644059
O      -0.268224   -3.557376   -2.880329
C      -2.717797    1.523804   -3.261605
C      -1.591045    2.442085   -2.750291
C      -2.176988    0.618426   -4.391675
C      -3.808838    2.421624   -3.869715
H      -1.962574    3.123067   -1.969524
H      -0.775643    1.850868   -2.325010
H      -1.189396    3.054454   -3.576009
H      -2.980602   -0.019814   -4.795262
H      -1.787944    1.235018   -5.219612
H      -1.369781   -0.025592   -4.021792
H      -3.378917    3.006719   -4.698028
H      -4.650314    1.837651   -4.274837
H      -4.211019    3.136454   -3.134933
C      -6.585682    0.195043   -0.214068
C      -7.527086   -0.021199   -1.418303
C      -7.002512   -0.774374    0.903048
C      -6.760434    1.635057    0.310485
H      -7.303941    0.677788   -2.238716
H      -7.427252   -1.045522   -1.811574
H      -8.578665    0.132522   -1.123745
H      -6.366124   -0.663101    1.793785
H      -8.043560   -0.574901    1.202709
H      -6.945099   -1.823378    0.573080
H      -7.809505    1.823334    0.593384
H      -6.131346    1.802034    1.196871
H      -6.475442    2.381552   -0.446314
C       2.986274    2.273348   -2.452755
C       2.469824    1.777135   -3.820965
C       1.812518    2.764697   -1.580442
C       3.901903    3.479112   -2.729202
H       3.305832    1.408972   -4.438876
H       1.743054    0.967697   -3.701617
H       1.989004    2.607057   -4.365209
H       2.201605    3.219966   -0.655108
H       1.216477    3.525073   -2.110625
H       1.155521    1.933957   -1.300011
H       3.336425    4.243765   -3.284583
H       4.265192    3.948769   -1.802439
H       4.776952    3.202219   -3.338585
C       7.066108    0.675564    0.218689
C       7.670511    1.999522   -0.274952
C       7.009200    0.719101    1.759821
C       7.998660   -0.472621   -0.222123
H       7.753997    2.025350   -1.372472
H       7.069866    2.866013    0.041814
H       8.682345    2.125621    0.141049
H       6.605416   -0.216132    2.176678
H       8.016261    0.868450    2.183134
H       6.368598    1.546920    2.101303
H       9.016885   -0.320509    0.172669
H       7.640417   -1.447807    0.140806
H       8.061207   -0.524216   -1.320807
H       1.639390   -1.304813   -3.229828
126
Crdhbpy_CO2H_PhBPO_S_threehalves_C_m2_rotscan_neg013_0934dihedral E(UB3LYP) = -4078.337595
O       0.350161    0.072564    0.486776
Cr      0.360946   -0.680738   -1.485472
O      -1.123165    0.467913   -2.020102
O       1.856988    0.590753   -1.850942
N      -0.913287   -2.195150   -1.109652
N       1.725518   -2.124180   -1.088318
C      -2.363047    0.408260   -1.619871
C      -3.198167    1.576111   -1.767766
C      -4.498631    1.543403   -1.275680
H      -5.117806    2.432086   -1.383495
C      -5.057684    0.422809   -0.627172
C      -4.260688   -0.711131   -0.544094
H      -4.645432   -1.592795   -0.038729
C      -2.946979   -0.775905   -1.061214
C      -2.271222   -2.098977   -1.062290
C      -3.042906   -3.268245   -1.042590
H      -4.128157   -3.204081   -1.070422
C      -2.421540   -4.533425   -1.014011
H      -3.031259   -5.439806   -0.990944
C      -1.045033   -4.617224   -1.012246
H      -0.547828   -5.586341   -0.973715
C      -0.280963   -3.428650   -1.067878
C       1.152876   -3.394433   -1.087289
C       1.976239   -4.543859   -1.130679
H       1.524934   -5.536173   -1.138094
C       3.346142   -4.398648   -1.193049
H       3.995268   -5.274408   -1.262006
C       3.908762   -3.099535   -1.158146
H       4.989062   -2.979556   -1.206741
C       3.084538   -1.976171   -1.063449
C       3.683754   -0.626016   -0.869150
C       4.958996   -0.554924   -0.274508
H       5.432307   -1.486026    0.035792
C       5.625799    0.645339   -0.037241
C       4.939259    1.824792   -0.367823
H       5.416993    2.777079   -0.158376
C       3.659440    1.836440   -0.928466
C       3.021853    0.590095   -1.232580
C      -2.426273    3.544899    2.610652
C      -1.363342    2.727592    2.242485
C      -1.481033    1.328143    2.340651
C      -2.712536    0.726751    2.816524
C      -3.768365    1.582458    3.190883
C      -3.633959    2.963824    3.090802
P      -0.304323    0.074128    1.881062
C      -2.672990   -0.715578    2.813589
C      -1.419111   -1.243685    2.324574
C      -3.678107   -1.629283    3.194444
C      -3.463429   -2.999636    3.089851
C      -2.231456   -3.507156    2.594248
C      -1.221338   -2.630815    2.216486
C       1.136167    0.105240    3.013491
C       1.006090    0.520912    4.347929
C       2.104889    0.476198    5.210080
C       3.339266    0.001595    4.748675
C       3.472575   -0.417052    3.419904
C       2.379199   -0.357684    2.551691
H       0.039131    0.884265    4.705903
H       1.999922    0.810831    6.245333
H       4.197538   -0.037775    5.424200
H       4.434369   -0.778407    3.051755
H       2.481813   -0.649996    1.505991
H      -0.435119    3.169943    1.869860
H      -4.467867    3.609730    3.377811
H      -2.336565    4.631292    2.533295
H      -4.705611    1.155477    3.558824
H      -4.254741   -3.694640    3.383644
H      -2.086952   -4.585317    2.494086
H      -0.280637   -3.018068    1.816157
H      -4.635067   -1.257574    3.572051
C       0.521287   -1.235697   -3.509244
O       1.415310   -0.455422   -4.199043
O      -0.064953   -2.102852   -4.138467
C      -2.643963    2.834764   -2.462331
C      -1.449074    3.391322   -1.663020
C      -2.191441    2.486247   -3.898152
C      -3.696456    3.951578   -2.566918
H      -1.757490    3.662840   -0.640425
H      -0.650006    2.648033   -1.594172
H      -1.047488    4.296702   -2.149234
H      -3.044845    2.125811   -4.496228
H      -1.783167    3.381192   -4.397599
H      -1.419598    1.707202   -3.882604
H      -3.255429    4.820278   -3.080833
H      -4.580834    3.637185   -3.143262
H      -4.037332    4.291309   -1.576399
C      -6.500407    0.476995   -0.100547
C      -7.470187    0.523494   -1.301326
C      -6.843737   -0.751437    0.756818
C      -6.712742    1.737420    0.763026
H      -7.277065    1.402725   -1.935578
H      -7.357879   -0.375484   -1.928217
H      -8.517723    0.575720   -0.959415
H      -6.157913   -0.850197    1.611894
H      -7.868780   -0.660527    1.149539
H      -6.794680   -1.684551    0.174916
H      -7.743244    1.766843    1.153854
H      -6.017569    1.750955    1.614790
H      -6.552235    2.660854    0.186621
C       2.904772    3.164907   -1.128432
C       2.412408    3.333232   -2.582345
C       1.709972    3.172427   -0.149075
C       3.781472    4.388289   -0.806743
H       3.265736    3.321295   -3.281287
H       1.723229    2.529946   -2.859665
H       1.897171    4.301491   -2.696044
H       2.077513    3.161971    0.890550
H       1.099978    4.080330   -0.284908
H       1.074212    2.290954   -0.288221
H       3.193075    5.306160   -0.962638
H       4.125151    4.392904    0.238948
H       4.667764    4.445050   -1.458779
C       7.039474    0.640992    0.569536
C       7.606114    2.061179    0.724447
C       7.014898   -0.019254    1.963391
C       7.986938   -0.157162   -0.351385
H       7.670836    2.582210   -0.243237
H       6.991666    2.674403    1.401497
H       8.621713    2.013342    1.147561
H       6.642470   -1.053891    1.915890
H       8.027976   -0.047892    2.397440
H       6.364476    0.544309    2.649891
H       9.009433   -0.173103    0.061111
H       7.654770   -1.200033   -0.466709
H       8.028948    0.295938   -1.354679
H       1.792431    0.128662   -3.495943
126
Crdhbpy_CO2H_PhBPO_S_threehalves_C_m2_rotscan_022_9066dihedral E(UB3LYP) = -4078.338706
O       0.305743    0.004949    0.618711
Cr      0.054971    0.543313   -1.433661
O      -1.390185    1.765029   -0.966127
O       1.597478    1.804195   -1.178508
N      -1.274293   -0.898157   -1.902282
N       1.343624   -0.820872   -2.161476
C      -2.624679    1.502899   -0.645744
C      -3.432618    2.553397   -0.079167
C      -4.721684    2.260894    0.363544
H      -5.308854    3.062757    0.801366
C      -5.294681    0.979059    0.280610
C      -4.526806   -0.008004   -0.330560
H      -4.942888   -1.011675   -0.410652
C      -3.235149    0.215994   -0.852215
C      -2.618536   -0.863113   -1.672374
C      -3.441913   -1.837644   -2.252595
H      -4.520192   -1.786946   -2.124353
C      -2.891320   -2.863725   -3.049457
H      -3.542687   -3.622586   -3.489132
C      -1.530823   -2.890008   -3.273705
H      -1.082485   -3.677136   -3.879082
C      -0.716540   -1.886992   -2.705509
C       0.702412   -1.822590   -2.879172
C       1.450423   -2.692176   -3.706009
H       0.941349   -3.465353   -4.281251
C       2.818936   -2.548020   -3.785970
H       3.409136   -3.192886   -4.440869
C       3.459160   -1.560819   -2.995450
H       4.540740   -1.446788   -3.041274
C       2.706419   -0.731168   -2.164193
C       3.387293    0.205883   -1.230724
C       4.665132   -0.153577   -0.765549
H       5.074582   -1.110373   -1.088445
C       5.407903    0.637773    0.108556
C       4.812773    1.835005    0.535497
H       5.359093    2.463942    1.231827
C       3.536135    2.244990    0.137006
C       2.795033    1.424695   -0.773294
C      -3.381247   -1.045056    3.664925
C      -2.135123   -0.684267    3.165061
C      -1.454671   -1.541455    2.281623
C      -2.050120   -2.794083    1.868446
C      -3.320830   -3.128694    2.383155
C      -3.972137   -2.276983    3.268243
P       0.104837   -1.276880    1.458750
C      -1.212457   -3.540769    0.959674
C       0.030394   -2.864115    0.649708
C      -1.454036   -4.798457    0.370562
C      -0.516896   -5.369535   -0.485760
C       0.701950   -4.701898   -0.775885
C       0.967908   -3.460622   -0.208990
C       1.458930   -1.224012    2.688652
C       1.371282   -1.952498    3.886595
C       2.421658   -1.925650    4.807090
C       3.572169   -1.173554    4.536472
C       3.665584   -0.450475    3.342544
C       2.615280   -0.474353    2.420105
H       0.470676   -2.535199    4.096691
H       2.343032   -2.488833    5.740519
H       4.392746   -1.149782    5.257955
H       4.553121    0.147177    3.125703
H       2.678852    0.100329    1.497192
H      -1.680866    0.267649    3.458293
H      -4.956529   -2.550593    3.655395
H      -3.910834   -0.384328    4.355557
H      -3.797271   -4.067671    2.086130
H      -0.722564   -6.342024   -0.941304
H       1.423467   -5.153929   -1.460491
H       1.898654   -2.940312   -0.445183
H      -2.386836   -5.328424    0.585153
C      -0.067891    1.324246   -3.380765
O       0.814565    2.352947   -3.594595
O      -0.806942    1.020418   -4.304488
C      -2.867279    3.982664    0.035748
C      -1.671742    3.992531    1.008631
C      -2.411772    4.487711   -1.352252
C      -3.910373    4.981260    0.566722
H      -1.988066    3.672109    2.015223
H      -0.887546    3.315687    0.659805
H      -1.248396    5.007904    1.094414
H      -3.265438    4.522150   -2.049360
H      -2.002681    5.508876   -1.269926
H      -1.641897    3.830350   -1.773467
H      -3.463196    5.987081    0.606348
H      -4.799052    5.036330   -0.081654
H      -4.245738    4.729869    1.584940
C      -6.716400    0.664044    0.777388
C      -7.585364    0.209289   -0.415082
C      -6.670861   -0.462805    1.827481
C      -7.388350    1.888137    1.419561
H      -7.639259    0.998064   -1.182461
H      -7.175116   -0.694807   -0.890209
H      -8.612695   -0.019983   -0.085658
H      -6.070792   -0.160360    2.698601
H      -7.687431   -0.711782    2.175384
H      -6.218030   -1.379606    1.422999
H      -8.397853    1.619292    1.768368
H      -6.820358    2.254434    2.288823
H      -7.493284    2.720065    0.706103
C       2.895551    3.506524    0.747052
C       2.388170    4.470838   -0.347153
C       1.727920    3.056570    1.651700
C       3.884285    4.299814    1.620142
H       3.220483    4.790422   -0.996560
H       1.625545    3.993713   -0.970497
H       1.957138    5.373837    0.116608
H       2.116401    2.491712    2.513771
H       1.176550    3.930466    2.035618
H       1.035238    2.402412    1.110007
H       3.377781    5.191134    2.022733
H       4.246674    3.713942    2.478510
H       4.759507    4.643088    1.045636
C       6.812476    0.193414    0.550007
C       7.394447    1.111531    1.636633
C       6.767811   -1.243846    1.109862
C       7.755789    0.228158   -0.671858
H       7.511471    2.146354    1.280515
H       6.759154    1.131696    2.535933
H       8.389919    0.749629    1.937698
H       6.418940   -1.965530    0.356404
H       7.772747   -1.561670    1.432724
H       6.091868   -1.309310    1.975744
H       8.773698   -0.090500   -0.391241
H       7.398683   -0.440804   -1.469974
H       7.817363    1.246400   -1.087949
H       1.326224    2.388777   -2.748102
126
Crdhbpy_CO2H_PhBPO_S_threehalves_C_m2_rotscan_058_9064dihedral E(UB3LYP) = -4078.335882
O      -0.160624    0.032432    0.630584
Cr     -0.123632    0.502054   -1.467286
O      -1.616919    1.727039   -1.170767
O       1.359481    1.821395   -1.222629
N      -1.415833   -0.994646   -1.843722
N       1.199425   -0.864704   -2.095256
C      -2.811247    1.440818   -0.739847
C      -3.625919    2.497284   -0.196662
C      -4.861993    2.183866    0.367461
H      -5.451655    2.990081    0.794323
C      -5.375841    0.875198    0.424077
C      -4.613531   -0.121258   -0.179193
H      -4.983341   -1.146128   -0.154752
C      -3.372902    0.117942   -0.805099
C      -2.749477   -0.996654   -1.567127
C      -3.546308   -2.052232   -2.031508
H      -4.621459   -2.036390   -1.869075
C      -2.968004   -3.125359   -2.743459
H      -3.595501   -3.949232   -3.091440
C      -1.611336   -3.122744   -2.997242
H      -1.143124   -3.950314   -3.530372
C      -0.826753   -2.037363   -2.547314
C       0.589276   -1.930927   -2.743562
C       1.357743   -2.801924   -3.547949
H       0.872947   -3.626708   -4.070961
C       2.711987   -2.581799   -3.691340
H       3.314082   -3.224535   -4.337336
C       3.321986   -1.526165   -2.971365
H       4.394172   -1.356192   -3.056668
C       2.553063   -0.705411   -2.147859
C       3.208709    0.290495   -1.258096
C       4.494282   -0.019147   -0.778977
H       4.925614   -0.979049   -1.063291
C       5.211517    0.820216    0.071822
C       4.594407    2.026400    0.437556
H       5.127223    2.697920    1.103739
C       3.309629    2.390310    0.021769
C       2.580413    1.503895   -0.834050
C      -3.428889   -2.460958    3.100493
C      -2.344856   -1.629240    2.837656
C      -1.253177   -2.106048    2.090578
C      -1.259689   -3.455018    1.568221
C      -2.383464   -4.267097    1.826611
C      -3.447057   -3.784397    2.582815
P       0.171584   -1.209821    1.494842
C      -0.055006   -3.780428    0.838522
C       0.877105   -2.677096    0.761662
C       0.316562   -5.015681    0.268348
C       1.565160   -5.173842   -0.324047
C       2.491556   -4.097603   -0.353390
C       2.145694   -2.865496    0.184956
C       1.251784   -0.654553    2.846406
C       0.931276   -0.872923    4.198638
C       1.809652   -0.471836    5.208326
C       3.029003    0.136570    4.883394
C       3.358516    0.348716    3.538782
C       2.477941   -0.036114    2.527087
H      -0.010416   -1.362445    4.456498
H       1.542533   -0.637202    6.255311
H       3.717206    0.445539    5.673860
H       4.299459    0.833950    3.270406
H       2.735517    0.165634    1.487443
H      -2.344358   -0.599897    3.209425
H      -4.308908   -4.428121    2.777762
H      -4.271213   -2.094233    3.690172
H      -2.418332   -5.287209    1.433017
H       1.838956   -6.137051   -0.763005
H       3.470917   -4.232149   -0.818009
H       2.857659   -2.040542    0.152411
H      -0.377364   -5.860688    0.305867
C      -0.180640    1.144076   -3.467105
O       0.660488    2.201944   -3.707461
O      -0.848833    0.737163   -4.404683
C      -3.124518    3.954017   -0.246547
C      -1.830260    4.098026    0.578841
C      -2.847268    4.361945   -1.711352
C      -4.156192    4.943753    0.321077
H      -2.008176    3.828765    1.633196
H      -1.047000    3.445450    0.182892
H      -1.469423    5.140517    0.553876
H      -3.769014    4.296529   -2.312828
H      -2.488470    5.404224   -1.755629
H      -2.088181    3.708599   -2.158562
H      -3.758773    5.968117    0.243949
H      -5.108409    4.913223   -0.231609
H      -4.372346    4.752789    1.383872
C      -6.716993    0.528567    1.092552
C      -7.661517   -0.118115    0.056974
C      -6.478325   -0.465958    2.247125
C      -7.415761    1.771391    1.666131
H      -7.854573    0.572131   -0.779754
H      -7.232351   -1.041510   -0.360576
H      -8.629103   -0.376610    0.518723
H      -5.814036   -0.027419    3.008586
H      -7.430375   -0.734414    2.735017
H      -6.006484   -1.393565    1.891848
H      -8.369457    1.480841    2.134167
H      -6.802717    2.264986    2.436026
H      -7.640179    2.512144    0.883030
C       2.651965    3.679759    0.550112
C       2.136589    4.559844   -0.609529
C       1.486635    3.285179    1.482633
C       3.632106    4.539416    1.368060
H       2.965513    4.838910   -1.281426
H       1.375000    4.034420   -1.194651
H       1.698195    5.489908   -0.210877
H       1.874625    2.770109    2.374517
H       0.936907    4.181675    1.813495
H       0.789052    2.608419    0.977683
H       3.117182    5.451354    1.708931
H       3.997384    4.015409    2.264412
H       4.505477    4.850585    0.772910
C       6.595684    0.391831    0.585099
C       7.202046    1.426148    1.546149
C       6.473457   -0.951308    1.336549
C       7.556713    0.219341   -0.610028
H       7.341009    2.403956    1.059818
H       6.571169    1.575744    2.436034
H       8.189125    1.081323    1.891588
H       6.084432   -1.747472    0.684141
H       7.457543   -1.276332    1.712801
H       5.790126   -0.858924    2.194681
H       8.555162   -0.097603   -0.265709
H       7.188081   -0.539269   -1.317141
H       7.668774    1.167097   -1.160465
H       1.120035    2.322686   -2.840568
126
Crdhbpy_CO2H_PhBPO_S_threehalves_C_m2_rotscan_094_9064dihedral E(UB3LYP) = -4078.329939
O      -0.364982   -0.278550    0.346165
Cr     -0.171829    0.533954   -1.599061
O      -1.667973    1.744040   -1.201641
O       1.328858    1.768466   -1.135714
N      -1.476611   -0.861354   -2.237718
N       1.150729   -0.799232   -2.316607
C      -2.857122    1.396874   -0.791596
C      -3.660110    2.341387   -0.059720
C      -4.884777    1.930921    0.469205
H      -5.462557    2.650978    1.041359
C      -5.400557    0.632058    0.313965
C      -4.653095   -0.243998   -0.469427
H      -5.020358   -1.259476   -0.619836
C      -3.426287    0.106250   -1.066400
C      -2.816531   -0.862254   -2.012862
C      -3.630862   -1.780855   -2.689775
H      -4.711290   -1.743981   -2.567446
C      -3.054573   -2.736859   -3.554088
H      -3.692625   -3.450942   -4.080112
C      -1.685414   -2.766549   -3.724294
H      -1.222458   -3.514318   -4.368275
C      -0.884155   -1.814301   -3.051191
C       0.545993   -1.763790   -3.119573
C       1.337848   -2.608707   -3.931413
H       0.860283   -3.358366   -4.562764
C       2.708825   -2.460594   -3.936070
H       3.333208   -3.083821   -4.579962
C       3.304324   -1.495877   -3.087737
H       4.385259   -1.370662   -3.086097
C       2.509999   -0.701460   -2.258773
C       3.154561    0.209537   -1.274614
C       4.427976   -0.155470   -0.797544
H       4.834481   -1.115913   -1.112888
C       5.165945    0.629729    0.083643
C       4.593869    1.851613    0.469706
H       5.152207    2.492709    1.144448
C       3.322099    2.265985    0.067416
C       2.552269    1.413485   -0.789556
C      -3.288780   -2.495528    3.406966
C      -2.349333   -1.620182    2.871733
C      -1.174985   -2.120431    2.278342
C      -0.966390   -3.546286    2.171937
C      -1.937131   -4.410325    2.718410
C      -3.074815   -3.897550    3.333619
P       0.133884   -1.224470    1.457997
C       0.248720   -3.887682    1.466643
C       0.994200   -2.729740    1.020849
C       0.759014   -5.169512    1.177426
C       1.952541   -5.317472    0.477574
C       2.679368   -4.177152    0.043423
C       2.199921   -2.901020    0.314398
C       1.124795   -0.282054    2.656964
C       0.529225    0.262002    3.813567
C       1.294724    0.960182    4.748453
C       2.672228    1.122981    4.553454
C       3.270561    0.590111    3.405708
C       2.508819   -0.099691    2.462961
H      -0.538966    0.125370    3.991579
H       0.813859    1.376131    5.637642
H       3.272996    1.666125    5.286665
H       4.338207    0.730370    3.228874
H       2.997245   -0.482998    1.567191
H      -2.534378   -0.542109    2.900810
H      -3.818595   -4.580171    3.752830
H      -4.197137   -2.106527    3.871329
H      -1.798755   -5.493416    2.653142
H       2.331525   -6.319005    0.257714
H       3.611268   -4.300377   -0.514202
H       2.755005   -2.032732   -0.035642
H       0.210379   -6.057256    1.505375
C      -0.124324    1.416979   -3.502212
O       0.772629    2.451523   -3.595441
O      -0.776900    1.150621   -4.498459
C      -3.164026    3.786267    0.136630
C      -1.856840    3.781365    0.951070
C      -2.911094    4.442073   -1.239352
C      -4.184159    4.660228    0.885592
H      -2.017605    3.337964    1.947794
H      -1.091392    3.197795    0.432935
H      -1.482591    4.809119    1.094313
H      -3.844624    4.487314   -1.824187
H      -2.542772    5.473782   -1.109684
H      -2.167475    3.870284   -1.807794
H      -3.786630    5.683162    0.979512
H      -5.146326    4.724078    0.353366
H      -4.380831    4.288110    1.903187
C      -6.713686    0.167287    0.965237
C      -7.660661   -0.407704   -0.108899
C      -6.404802   -0.927120    2.007737
C      -7.444042    1.316881    1.677552
H      -7.897466    0.353836   -0.869036
H      -7.215718   -1.271705   -0.624830
H      -8.606920   -0.742958    0.347147
H      -5.750169   -0.532940    2.800468
H      -7.331958   -1.294747    2.478857
H      -5.890929   -1.786644    1.551925
H      -8.383830    0.946871    2.116727
H      -6.840290    1.741133    2.494414
H      -7.696667    2.132179    0.981768
C       2.734898    3.592980    0.586660
C       2.282619    4.489938   -0.586725
C       1.541010    3.287645    1.513084
C       3.759082    4.400347    1.404153
H       3.128767    4.705115   -1.260376
H       1.487555    4.012073   -1.168922
H       1.904215    5.451826   -0.202542
H       1.877292    2.742940    2.405516
H       1.057680    4.223697    1.838437
H       0.797273    2.674316    0.997408
H       3.295898    5.343430    1.734270
H       4.085360    3.861884    2.306756
H       4.653351    4.655572    0.813580
C       6.519977    0.126437    0.608906
C       7.186138    1.137871    1.554541
C       6.306147   -1.193315    1.381862
C       7.475901   -0.128602   -0.575252
H       7.379328    2.098722    1.053011
H       6.567554    1.337488    2.443062
H       8.152210    0.742019    1.904561
H       5.853184   -1.967189    0.743850
H       7.265871   -1.584131    1.758609
H       5.637209   -1.040359    2.242799
H       8.450913   -0.497230   -0.215997
H       7.069417   -0.879176   -1.269851
H       7.648457    0.798983   -1.144037
H       1.197340    2.457239   -2.704144
116
Crdhbpy_CO2H_DBTD_S_threehalves_C_m2_rotscan_neg025_0392dihedral E(UB3LYP) = -3978.695894
O      -1.017087   -0.400163   -1.141426
Cr     -0.331752    0.035971    0.877395
O       1.030069    1.209824    0.206968
N      -1.619788   -1.365992    1.509721
N       0.991929   -1.453133    1.083326
C      -3.057817    1.089535    0.553317
C      -3.808595    2.046958   -0.208864
C      -5.153022    1.792133   -0.468402
H      -5.721945    2.522905   -1.040512
C      -5.811766    0.616756   -0.057361
C      -5.051957   -0.322753    0.628996
H      -5.506673   -1.271601    0.901052
C      -3.690395   -0.125694    0.953267
C      -2.976175   -1.234902    1.644765
C      -3.692320   -2.197869    2.358475
H      -4.756724   -2.063013    2.540342
C      -3.045622   -3.365445    2.833007
H      -3.611244   -4.116729    3.388668
C      -1.705709   -3.552588    2.561810
H      -1.196997   -4.461691    2.882769
C      -0.982623   -2.538360    1.893222
C       0.415498   -2.614863    1.580472
C       1.185163   -3.784008    1.739515
H       0.719355   -4.699083    2.102800
C       2.513558   -3.768048    1.369511
H       3.115941   -4.677307    1.421240
C       3.090532   -2.567302    0.918489
H       4.137954   -2.565438    0.631511
C       2.336882   -1.388080    0.849256
C       3.015850   -0.081416    0.619298
C       4.420805   -0.038180    0.724222
H       4.953403   -0.961809    0.937349
C       5.175527    1.124919    0.604178
C       4.468412    2.322180    0.401193
H       5.026455    3.251728    0.335481
C       3.079102    2.371244    0.295962
C       2.322925    1.150304    0.369029
C      -3.111744    3.293149   -0.787723
C      -2.002563    2.830906   -1.759233
H      -1.280895    2.177714   -1.258021
H      -1.470847    3.702556   -2.174846
H      -2.439254    2.264406   -2.597982
C      -4.083552    4.183777   -1.581520
H      -4.528792    3.652535   -2.436874
H      -3.536159    5.052244   -1.980332
H      -4.902672    4.567154   -0.952644
C      -2.506961    4.164985    0.333940
H      -3.295191    4.504620    1.026376
H      -2.029068    5.060414   -0.097914
H      -1.755302    3.609663    0.903721
C      -7.292832    0.408152   -0.409609
C      -7.830489   -0.931730    0.115812
H      -7.294559   -1.787208   -0.323651
H      -8.895254   -1.035562   -0.145621
H      -7.745863   -1.002937    1.211281
C      -7.469747    0.431154   -1.942872
H      -7.137886    1.387023   -2.375639
H      -8.528870    0.289223   -2.214808
H      -6.883941   -0.373869   -2.414512
C      -8.132005    1.542878    0.215397
H      -8.032956    1.542133    1.312639
H      -9.199243    1.419608   -0.032772
H      -7.814470    2.530931   -0.150757
C       6.708770    1.060458    0.705706
C       7.120530    0.479452    2.074817
H       6.744368    1.111271    2.895285
H       8.218547    0.423044    2.161206
H       6.721132   -0.535480    2.221530
C       7.258592    0.153234   -0.415855
H       6.850886   -0.866622   -0.345859
H       8.357896    0.083196   -0.360452
H       6.988885    0.552745   -1.406393
C       7.356819    2.446356    0.560297
H       7.121896    2.905970   -0.412193
H       8.452253    2.356654    0.631744
H       7.025801    3.136694    1.351573
C       2.347648    3.718251    0.133811
C       1.581025    3.754159   -1.204406
H       2.281280    3.672001   -2.051332
H       1.032745    4.706090   -1.307089
H       0.866013    2.928334   -1.261301
C       1.364559    3.919026    1.309269
H       0.642661    3.098007    1.365723
H       0.814666    4.867906    1.190744
H       1.914011    3.964257    2.264314
C       3.318233    4.912178    0.138881
H       3.891588    4.977020    1.076948
H       2.745004    5.847020    0.034312
H       4.034421    4.868315   -0.696633
O      -1.808812    1.362716    0.872054
C       0.025885    0.635417    2.843036
O      -0.822028    1.631445    3.257435
O       0.857288    0.241291    3.646018
C       0.967165   -5.337753   -1.330138
C      -0.409888   -5.028940   -1.160073
C      -0.874492   -3.746469   -1.424730
C       0.040438   -2.779106   -1.858711
C       1.445301   -3.054820   -2.003868
C       1.875708   -4.367458   -1.739355
H      -1.102222   -5.798575   -0.810718
H      -1.928161   -3.489887   -1.290259
H       2.935846   -4.617006   -1.831645
C       1.347560   -0.729814   -2.538985
C       1.849203    0.522995   -2.915526
C       3.211876    0.652561   -3.137667
C       4.071509   -0.470710   -2.979900
C       3.569829   -1.711496   -2.608881
C       2.189680   -1.883508   -2.379657
H       1.179486    1.378448   -3.014582
H       3.629313    1.623367   -3.413981
H       4.247398   -2.560172   -2.482391
S      -0.330057   -1.129490   -2.280042
O      -1.163100   -0.957012   -3.508213
H       5.145359   -0.350880   -3.142751
H       1.320519   -6.349413   -1.115435
H      -1.398390    1.775841    2.466777
116
Crdhbpy_CO2H_DBTD_S_threehalves_C_m2_rotscan_010_9608dihedral E(UB3LYP) = -3978.698167
O      -0.678340    0.184141   -0.997884
Cr     -0.196071    0.110934    1.111848
O       1.183513    1.400868    0.779281
N      -1.476697   -1.403348    1.379041
N       1.152165   -1.373703    1.247226
C      -2.926549    1.155928    0.749606
C      -3.686383    2.260188    0.241434
C      -4.902747    2.000753   -0.390124
H      -5.466525    2.838696   -0.796734
C      -5.433750    0.706550   -0.553958
C      -4.708588   -0.344592   -0.001647
H      -5.073117   -1.364561   -0.105202
C      -3.483998   -0.153042    0.671256
C      -2.835466   -1.339272    1.285332
C      -3.615717   -2.403713    1.739490
H      -4.701528   -2.323359    1.724493
C      -2.999039   -3.579846    2.224428
H      -3.609479   -4.412476    2.581059
C      -1.622965   -3.674123    2.211472
H      -1.130065   -4.589243    2.537913
C      -0.852268   -2.573447    1.775300
C       0.578804   -2.552750    1.709888
C       1.382439   -3.640105    2.108888
H       0.917846   -4.570344    2.433743
C       2.754022   -3.499484    2.107889
H       3.399803   -4.315956    2.439433
C       3.318779   -2.280094    1.685839
H       4.397527   -2.163310    1.731419
C       2.514132   -1.230184    1.226099
C       3.154271    0.014047    0.719963
C       4.532430   -0.021275    0.423930
H       5.057426   -0.967780    0.523432
C       5.261703    1.073790   -0.024327
C       4.546275    2.264356   -0.238766
H       5.079958    3.131487   -0.617097
C       3.177395    2.378310   -0.006728
C       2.451219    1.249072    0.514238
C      -3.149730    3.697398    0.377766
C      -1.817138    3.823852   -0.385566
H      -1.076751    3.117506    0.001863
H      -1.414039    4.846012   -0.292486
H      -1.963958    3.615500   -1.458002
C      -4.125726    4.738164   -0.196877
H      -4.302181    4.589269   -1.273467
H      -3.700323    5.745862   -0.068276
H      -5.100956    4.720173    0.314882
C      -2.928587    4.045348    1.866952
H      -3.872552    3.963791    2.430690
H      -2.565622    5.082285    1.964150
H      -2.189843    3.376568    2.323306
C      -6.747782    0.509055   -1.325090
C      -7.163738   -0.968581   -1.389371
H      -6.407061   -1.582999   -1.901303
H      -8.107881   -1.067339   -1.947705
H      -7.323019   -1.391111   -0.385195
C      -6.576743    1.025414   -2.769739
H      -6.314215    2.094022   -2.789215
H      -7.510037    0.897399   -3.342910
H      -5.777140    0.472617   -3.288206
C      -7.878772    1.299065   -0.633321
H      -8.027864    0.943496    0.398700
H      -8.828986    1.176201   -1.179003
H      -7.654658    2.375580   -0.589810
C       6.779393    0.954713   -0.248856
C       7.464318    0.633980    1.097471
H       7.266951    1.428927    1.834368
H       8.556710    0.545376    0.972085
H       7.094406   -0.313518    1.518396
C       7.091814   -0.176016   -1.249926
H       6.694468   -1.143158   -0.909305
H       8.181130   -0.286546   -1.380505
H       6.649752    0.038746   -2.234644
C       7.386294    2.255802   -0.797490
H       6.944460    2.532761   -1.767334
H       8.470232    2.129413   -0.946910
H       7.241689    3.099065   -0.104684
C       2.424543    3.676630   -0.353099
C       1.416121    3.371236   -1.483913
H       1.959781    3.097044   -2.402987
H       0.804340    4.260178   -1.708334
H       0.748629    2.545672   -1.211996
C       1.699725    4.244099    0.887671
H       0.993688    3.513317    1.294511
H       1.151334    5.163418    0.622690
H       2.432939    4.502007    1.670410
C       3.366988    4.779891   -0.865868
H       4.120000    5.063840   -0.113641
H       2.777637    5.679924   -1.102890
H       3.897120    4.481626   -1.783631
O      -1.748762    1.371039    1.302892
C      -0.005955    0.346377    3.189158
O      -1.010485    1.094985    3.743424
O       0.851566   -0.084022    3.945097
C      -0.925076   -5.124257   -1.011048
C      -2.088724   -4.310101   -1.108211
C      -1.975068   -2.969375   -1.442911
C      -0.697260   -2.446472   -1.689607
C       0.495287   -3.245693   -1.607236
C       0.339541   -4.600848   -1.253176
H      -3.070565   -4.735840   -0.892310
H      -2.854354   -2.324371   -1.497092
H       1.222020   -5.240266   -1.163657
C       1.379576   -1.120477   -2.240031
C       2.366775   -0.203861   -2.629831
C       3.679344   -0.640312   -2.717424
C       4.006379   -1.987204   -2.400225
C       3.026083   -2.892047   -2.009921
C       1.677252   -2.491935   -1.927710
H       2.101415    0.831928   -2.846293
H       4.467243    0.059311   -2.998488
H       3.299274   -3.922716   -1.767213
S      -0.325773   -0.797766   -2.106558
O      -0.958854   -0.312117   -3.367558
H       5.048091   -2.311120   -2.454539
H      -1.028524   -6.175602   -0.730572
H      -1.562715    1.335189    2.956353
116
Crdhbpy_CO2H_DBTD_S_threehalves_C_m2_rotscan_046_9607dihedral E(UB3LYP) = -3978.701795
O       0.099083    0.236124   -1.102286
Cr      0.026528    0.260829    1.085835
O       1.503131    1.525057    1.056852
N      -1.341798   -1.183761    1.357387
N       1.288507   -1.280885    1.253441
C      -2.631131    1.395564    0.506364
C      -3.302365    2.433571   -0.228522
C      -4.621297    2.230788   -0.626337
H      -5.124094    3.017314   -1.186053
C      -5.332957    1.042171   -0.370341
C      -4.654132    0.039319    0.306398
H      -5.141362   -0.918428    0.457150
C      -3.320050    0.170801    0.751699
C      -2.697471   -1.012868    1.402442
C      -3.499974   -1.990677    1.990575
H      -4.571896   -1.831742    2.084929
C      -2.931237   -3.199688    2.451117
H      -3.567843   -3.972032    2.888964
C      -1.571446   -3.394875    2.334475
H      -1.115106   -4.327406    2.666573
C      -0.763054   -2.366947    1.802884
C       0.667033   -2.426429    1.724300
C       1.443283   -3.539936    2.115978
H       0.954277   -4.447327    2.470229
C       2.817465   -3.468273    2.039826
H       3.433632   -4.315730    2.349392
C       3.429058   -2.290001    1.557406
H       4.513769   -2.219627    1.519952
C       2.644342   -1.212243    1.140820
C       3.295731   -0.004221    0.573869
C       4.564084   -0.158576   -0.017864
H       4.941070   -1.172260   -0.143173
C       5.328366    0.907121   -0.485037
C       4.795684    2.195751   -0.299533
H       5.385628    3.051217   -0.616401
C       3.537300    2.430133    0.256239
C       2.719812    1.309386    0.640282
C      -2.544099    3.708267   -0.644979
C      -1.427870    3.294270   -1.628879
H      -0.767596    2.537994   -1.190447
H      -0.824766    4.169145   -1.921995
H      -1.872103    2.865304   -2.542528
C      -3.453570    4.716235   -1.370182
H      -3.875728    4.304511   -2.299643
H      -2.863248    5.605033   -1.643183
H      -4.288271    5.051998   -0.734373
C      -1.948429    4.439007    0.578154
H      -2.749334    4.730338    1.278367
H      -1.432287    5.358058    0.254855
H      -1.234171    3.802229    1.108574
C      -6.768625    0.879736   -0.891644
C      -7.383733   -0.467284   -0.481683
H      -6.820272   -1.316866   -0.897042
H      -8.416214   -0.537450   -0.858342
H      -7.415757   -0.583403    0.612735
C      -6.763473    0.958265   -2.433479
H      -6.364470    1.920789   -2.788031
H      -7.784931    0.848441   -2.834318
H      -6.139227    0.156952   -2.860313
C      -7.657515    2.007409   -0.326855
H      -7.686490    1.966845    0.773750
H      -8.690416    1.912258   -0.700639
H      -7.287061    3.001968   -0.617707
C       6.674445    0.643028   -1.178890
C       7.608596   -0.139162   -0.231899
H       7.803230    0.436750    0.686968
H       8.576300   -0.344644   -0.719253
H       7.170404   -1.104719    0.062544
C       6.432850   -0.192245   -2.454599
H       5.957089   -1.156067   -2.218971
H       7.383275   -0.402356   -2.973232
H       5.772120    0.345652   -3.153120
C       7.383244    1.945142   -1.583112
H       6.781013    2.534480   -2.291660
H       8.342314    1.713142   -2.072475
H       7.598241    2.579902   -0.709416
C       3.014460    3.865858    0.457130
C       1.748206    4.091530   -0.392282
H       1.964360    3.936196   -1.462204
H       1.378235    5.123650   -0.269531
H       0.956732    3.398044   -0.094559
C       2.678208    4.095132    1.947900
H       1.918445    3.379960    2.285774
H       2.294685    5.118265    2.100259
H       3.579211    3.975771    2.572138
C       4.051566    4.925598    0.048303
H       4.985155    4.837324    0.626074
H       3.638505    5.929793    0.233457
H       4.305719    4.865533   -1.021550
O      -1.406471    1.613274    0.947827
C      -0.024305    0.552121    3.146544
O      -0.840236    1.596889    3.502915
O       0.567891   -0.027617    4.042146
C      -3.159136   -4.032332   -1.010265
C      -3.621081   -2.754992   -1.428820
C      -2.707459   -1.755639   -1.745872
C      -1.344753   -2.036458   -1.627021
C      -0.847055   -3.325050   -1.234566
C      -1.804332   -4.314443   -0.919237
H      -4.691691   -2.554106   -1.496166
H      -3.045448   -0.765264   -2.055691
H      -1.471700   -5.305306   -0.599172
C       1.189369   -2.184269   -1.748525
C       2.560108   -2.056886   -1.976788
C       3.379042   -3.155745   -1.733896
C       2.812287   -4.376509   -1.280829
C       1.445910   -4.503123   -1.072653
C       0.584625   -3.410029   -1.305700
H       2.981692   -1.108763   -2.315653
H       4.456555   -3.078061   -1.892212
H       1.031736   -5.452435   -0.723274
S      -0.026994   -0.954606   -2.035491
O      -0.071390   -0.466065   -3.442072
H       3.466612   -5.230107   -1.086173
H      -3.887285   -4.805372   -0.751510
H      -1.236176    1.875817    2.641801
116
Crdhbpy_CO2H_DBTD_S_threehalves_C_m2_rotscan_082_9605dihedral E(UB3LYP) = -3978.696108
O       0.732374   -0.044353   -1.126558
Cr      0.321228    0.080947    1.019107
O       1.820689    1.341453    1.052902
N      -1.053639   -1.348304    1.293381
N       1.592196   -1.436556    1.278155
C      -2.360445    1.266400    0.525639
C      -3.083602    2.395058    0.006555
C      -4.459690    2.290629   -0.165859
H      -5.008101    3.151774   -0.543760
C      -5.179609    1.111967    0.105885
C      -4.451442    0.019192    0.550941
H      -4.972151   -0.920696    0.692397
C      -3.058898    0.049668    0.791603
C      -2.416372   -1.185247    1.324021
C      -3.211997   -2.199050    1.865595
H      -4.285997   -2.062559    1.954381
C      -2.643241   -3.407957    2.321487
H      -3.283330   -4.195455    2.725550
C      -1.275983   -3.573839    2.256550
H      -0.812262   -4.497738    2.600313
C      -0.473253   -2.525593    1.764088
C       0.960045   -2.577140    1.738501
C       1.725552   -3.694730    2.137236
H       1.231490   -4.594817    2.500929
C       3.101797   -3.636453    2.056721
H       3.711648   -4.483487    2.379594
C       3.720769   -2.478693    1.538608
H       4.806228   -2.423553    1.484712
C       2.943046   -1.390700    1.124083
C       3.594709   -0.194920    0.532448
C       4.849634   -0.362751   -0.083447
H       5.227820   -1.378839   -0.200843
C       5.612024    0.697756   -0.568737
C       5.084277    1.988700   -0.387085
H       5.670434    2.838741   -0.724462
C       3.835819    2.234368    0.187218
C       3.024778    1.122022    0.605041
C      -2.329170    3.682047   -0.383385
C      -1.339038    3.356926   -1.524539
H      -0.688501    2.515363   -1.260121
H      -0.708400    4.232501   -1.749076
H      -1.893682    3.099050   -2.441034
C      -3.281806    4.775255   -0.899470
H      -3.844295    4.450062   -1.788104
H      -2.695843    5.662824   -1.185681
H      -4.006881    5.088328   -0.131660
C      -1.574942    4.279221    0.826072
H      -2.272724    4.473837    1.657400
H      -1.108023    5.237756    0.545205
H      -0.789231    3.603955    1.177622
C      -6.702559    1.078263   -0.100117
C      -7.302622   -0.294811    0.239650
H      -6.883466   -1.088514   -0.397068
H      -8.392396   -0.276978    0.080923
H      -7.121626   -0.569889    1.290261
C      -7.052592    1.403569   -1.567239
H      -6.643613    2.377047   -1.877176
H      -8.145867    1.438855   -1.706086
H      -6.648818    0.636294   -2.244277
C      -7.358440    2.131904    0.818390
H      -7.132482    1.921346    1.875939
H      -8.454268    2.130194    0.694359
H      -6.996644    3.146609    0.592594
C       6.957359    0.428926   -1.263108
C       7.902889   -0.316235   -0.297206
H       8.093005    0.287336    0.604672
H       8.871779   -0.524047   -0.781248
H       7.476417   -1.278089    0.025510
C       6.724009   -0.442316   -2.515741
H       6.261056   -1.406442   -2.255967
H       7.677087   -0.653566   -3.028966
H       6.057359    0.069910   -3.227799
C       7.650832    1.727367   -1.704565
H       7.037516    2.293672   -2.422373
H       8.608013    1.491629   -2.195773
H       7.867667    2.385386   -0.848824
C       3.315668    3.674221    0.365469
C       2.028900    3.880019   -0.459456
H       2.214142    3.681071   -1.527931
H       1.673201    4.920111   -0.366480
H       1.238300    3.208983   -0.112732
C       3.014400    3.940036    1.857506
H       2.268353    3.228968    2.232426
H       2.627392    4.964241    1.992973
H       3.931349    3.842756    2.462032
C       4.341223    4.724373   -0.094432
H       5.288348    4.651896    0.463062
H       3.931144    5.732476    0.075228
H       4.570010    4.637386   -1.168178
O      -1.074099    1.419053    0.764257
C       0.188500    0.433621    3.065960
O      -0.555173    1.552795    3.360223
O       0.688012   -0.165985    4.002880
C      -4.330596   -1.606258   -2.295677
C      -3.845243   -0.324286   -2.676202
C      -2.488993   -0.049969   -2.624075
C      -1.613195   -1.062139   -2.202698
C      -2.072250   -2.376063   -1.838899
C      -3.461937   -2.608461   -1.882356
H      -4.544722    0.453811   -2.982648
H      -2.102722    0.932143   -2.898549
H      -3.853802   -3.588853   -1.597728
C       0.294052   -2.636760   -1.698096
C       1.502000   -3.308750   -1.467534
C       1.456535   -4.641299   -1.083487
C       0.203295   -5.294843   -0.920102
C      -0.992467   -4.621117   -1.141345
C      -0.986256   -3.269967   -1.541080
H       2.454757   -2.784410   -1.569710
H       2.383277   -5.181341   -0.879881
H      -1.945143   -5.137506   -0.995800
S       0.123842   -0.968153   -2.173401
O       0.712589   -0.610466   -3.497635
H       0.181426   -6.340834   -0.603540
H      -5.405296   -1.801595   -2.323323
H      -0.887766    1.837691    2.479294
116
Crdhbpy_CO2H_DBTD_S_threehalves_C_m2_rotscan_118_9605dihedral E(UB3LYP) = -3978.692531
O       0.608019   -0.192622   -1.168407
Cr      0.600915   -0.769881    0.921767
O       2.033023    0.506013    1.135397
N      -0.733887   -2.245202    0.715155
N       1.906007   -2.210952    0.433508
C      -2.130076    0.377444    1.305951
C      -2.931282    1.554962    1.508950
C      -4.294570    1.491986    1.232493
H      -4.896764    2.387257    1.373550
C      -4.937763    0.331818    0.760196
C      -4.154488   -0.803628    0.616040
H      -4.605326   -1.708461    0.222973
C      -2.774339   -0.835270    0.916459
C      -2.090564   -2.154945    0.858185
C      -2.850834   -3.323489    0.957292
H      -3.920660   -3.262127    1.138971
C      -2.243970   -4.591312    0.830080
H      -2.850898   -5.497240    0.893555
C      -0.883705   -4.670955    0.622842
H      -0.397399   -5.639715    0.511641
C      -0.116319   -3.484274    0.582843
C       1.311093   -3.463893    0.441919
C       2.106152   -4.629066    0.344333
H       1.638101   -5.612956    0.336347
C       3.479048   -4.507508    0.293531
H       4.113647   -5.395844    0.253809
C       4.063267   -3.223230    0.297842
H       5.146544   -3.132057    0.287907
C       3.258911   -2.076706    0.328836
C       3.886328   -0.732332    0.225942
C       5.186778   -0.652096   -0.315059
H       5.638834   -1.564861   -0.700531
C       5.911063    0.531782   -0.412493
C       5.273892    1.700661    0.040518
H       5.807802    2.643678   -0.033031
C       3.976042    1.714942    0.548432
C       3.243627    0.479164    0.653891
C      -2.296072    2.864938    2.017931
C      -1.268228    3.375248    0.991813
H      -0.505120    2.617375    0.795611
H      -0.769477    4.285615    1.365510
H      -1.757255    3.621050    0.038140
C      -3.343250    3.975738    2.214935
H      -3.852642    4.233450    1.273744
H      -2.841079    4.886133    2.577838
H      -4.109845    3.699589    2.956038
C      -1.608218    2.643812    3.383439
H      -2.319950    2.236766    4.120336
H      -1.228507    3.602468    3.774079
H      -0.760980    1.954855    3.300410
C      -6.440727    0.364589    0.442778
C      -6.959059   -0.999958   -0.037131
H      -6.442762   -1.332314   -0.949620
H      -8.035139   -0.933538   -0.262270
H      -6.825036   -1.777607    0.730804
C      -6.718763    1.404054   -0.663086
H      -6.371083    2.407517   -0.374759
H      -7.798700    1.468089   -0.875650
H      -6.204316    1.126312   -1.595040
C      -7.224055    0.758214    1.713373
H      -7.045299    0.031377    2.521764
H      -8.307322    0.785133    1.509328
H      -6.928411    1.752069    2.082194
C       7.324388    0.526639   -1.018935
C       8.232652   -0.424410   -0.211108
H       8.305487   -0.096345    0.838114
H       9.250423   -0.446158   -0.635085
H       7.845670   -1.454679   -0.215195
C       7.256900    0.041159   -2.482508
H       6.843138   -0.976354   -2.552140
H       8.261877    0.027350   -2.936464
H       6.617836    0.706649   -3.084544
C       7.963994    1.924065   -1.006230
H       7.383392    2.644875   -1.602325
H       8.976684    1.875137   -1.436338
H       8.053558    2.321935    0.016527
C       3.288028    3.045581    0.905999
C       2.140182    3.269086   -0.102712
H       2.552214    3.390614   -1.118072
H       1.570596    4.179879    0.143407
H       1.451369    2.417430   -0.110309
C       2.745792    3.028107    2.352484
H       2.052507    2.193688    2.500561
H       2.224731    3.974590    2.574416
H       3.576851    2.925291    3.070355
C       4.242105    4.247978    0.797733
H       5.104268    4.152603    1.476821
H       3.700425    5.166846    1.072623
H       4.626028    4.386541   -0.224643
O      -0.830837    0.446721    1.527054
C       0.835701   -1.306110    2.921434
O       0.021713   -0.601420    3.770407
O       1.590237   -2.124519    3.419093
C      -2.884156    3.590625   -2.750171
C      -1.481720    3.829904   -2.670658
C      -0.600201    2.763947   -2.553526
C      -1.118817    1.461530   -2.513482
C      -2.529991    1.187149   -2.626524
C      -3.394158    2.297340   -2.733413
H      -1.101187    4.853514   -2.690509
H       0.476716    2.930479   -2.483947
H      -4.472618    2.137230   -2.804602
C      -1.625142   -1.016400   -2.479888
C      -1.653056   -2.415617   -2.426283
C      -2.879801   -3.057829   -2.524533
C      -4.070762   -2.298341   -2.690571
C      -4.038103   -0.910576   -2.736745
C      -2.813467   -0.221507   -2.622352
H      -0.730383   -2.983202   -2.288426
H      -2.930744   -4.146388   -2.460347
H      -4.966984   -0.347563   -2.851753
S      -0.195167   -0.015352   -2.438358
O       0.718425   -0.195657   -3.603768
H      -5.030178   -2.815661   -2.770401
H      -3.569542    4.437951   -2.831183
H      -0.493605   -0.028610    3.155740
91
Crdhbpy_CO_S_onehalf_C_m1 E(UB3LYP) = -2892.576926
Cr      0.015008    0.687681    0.218819
O       1.394158   -0.587156    0.733905
O      -1.418516   -0.456414    0.903507
N       1.349601    2.171729    0.365877
N      -1.252471    2.220653    0.262996
C       2.648060   -0.540227    0.367190
C       3.377558   -1.758394    0.139627
C       4.717552   -1.687656   -0.242494
H       5.250486   -2.617747   -0.416596
C       5.404463   -0.477032   -0.446208
C       4.684943    0.694252   -0.231369
H       5.173974    1.650521   -0.418031
C       3.337951    0.705568    0.186330
C       2.707409    2.014207    0.466671
C       3.503897    3.113320    0.825351
H       4.573128    2.973688    0.972969
C       2.942087    4.380021    1.011830
H       3.571305    5.229385    1.284389
C       1.569593    4.533792    0.860301
H       1.101303    5.506591    1.004785
C       0.788034    3.412496    0.556363
C      -0.664808    3.448426    0.449714
C      -1.426892    4.621390    0.535374
H      -0.938195    5.586894    0.661477
C      -2.811218    4.532849    0.472787
H      -3.431559    5.427050    0.557185
C      -3.402060    3.271447    0.321745
H      -4.487032    3.182819    0.322809
C      -2.617201    2.116696    0.195606
C      -3.264111    0.796725    0.024854
C      -4.558438    0.750769   -0.530410
H      -4.964539    1.666207   -0.962567
C      -5.326271   -0.410028   -0.567627
C      -4.764510   -1.558488    0.020159
H      -5.355669   -2.469476    0.038982
C      -3.479224   -1.596835    0.563681
C      -2.663404   -0.414957    0.507771
C      -0.032619    0.498562   -1.557813
O      -0.069636    0.358593   -2.730801
C       2.658009   -3.117085    0.228384
C       2.004064   -3.307722    1.613671
C       1.589156   -3.166678   -0.885734
C       3.613559   -4.302938    0.009484
H       2.774448   -3.312999    2.402845
H       1.293442   -2.501107    1.820767
H       1.472122   -4.272683    1.653920
H       2.071523   -3.115007   -1.875445
H       1.015456   -4.106428   -0.833837
H       0.890910   -2.327162   -0.793667
H       3.048094   -5.244298    0.094057
H       4.078187   -4.287102   -0.988415
H       4.418287   -4.328575    0.761273
C       6.869409   -0.411907   -0.909796
C       6.945415    0.294723   -2.279813
C       7.702747    0.382480    0.118074
C       7.493221   -1.809008   -1.054389
H       6.362166   -0.255626   -3.035180
H       6.548200    1.319864   -2.228641
H       7.989333    0.355380   -2.629792
H       7.670062   -0.103741    1.106112
H       8.756891    0.443577   -0.199386
H       7.328465    1.410628    0.236260
H       8.542877   -1.717148   -1.374504
H       7.481030   -2.361592   -0.102122
H       6.967376   -2.415927   -1.807430
C      -2.928417   -2.885683    1.202400
C      -1.698723   -3.377891    0.413742
C      -2.527391   -2.604675    2.667401
C      -3.965734   -4.021113    1.215646
H      -1.971601   -3.602210   -0.630714
H      -0.912596   -2.617568    0.412617
H      -1.295255   -4.301011    0.862821
H      -3.408514   -2.307548    3.259695
H      -2.099587   -3.510837    3.128292
H      -1.784091   -1.799551    2.716749
H      -3.528629   -4.906713    1.703226
H      -4.874135   -3.747155    1.774911
H      -4.267020   -4.319055    0.199246
C      -6.717446   -0.398054   -1.222809
C      -7.412211   -1.765826   -1.131717
C      -7.614102    0.644181   -0.521453
C      -6.578417   -0.026071   -2.714285
H      -6.835309   -2.551794   -1.643055
H      -7.562616   -2.078559   -0.086827
H      -8.402529   -1.713533   -1.610540
H      -7.189079    1.657047   -0.589346
H      -8.615464    0.669333   -0.982360
H      -7.734270    0.399775    0.546023
H      -7.565620   -0.006860   -3.205253
H      -6.119975    0.966341   -2.841952
H      -5.947523   -0.759112   -3.241861
114
Crdhbpy_CO_DBTD_S_onehalf_C_m1 spin contaminated E(UB3LYP) = -3902.794683
Cr      0.011641    0.270214    1.276344
O       1.512450    1.502533    1.281396
N      -1.352517   -1.231638    1.421350
N       1.300319   -1.295268    1.387059
C      -2.635256    1.333820    0.561010
C      -3.330537    2.381877   -0.155584
C      -4.660278    2.193455   -0.501093
H      -5.173397    2.983711   -1.046214
C      -5.382916    1.013389   -0.211485
C      -4.696826    0.005986    0.441844
H      -5.202276   -0.938483    0.612004
C      -3.337734    0.112398    0.831680
C      -2.706824   -1.079781    1.424859
C      -3.505453   -2.124240    1.942905
H      -4.579155   -1.989828    2.041897
C      -2.930193   -3.332229    2.330534
H      -3.558224   -4.140562    2.711443
C      -1.555889   -3.502606    2.225896
H      -1.090705   -4.445700    2.506569
C      -0.772616   -2.423027    1.793309
C       0.680825   -2.467658    1.741743
C       1.433091   -3.613707    2.042018
H       0.938407   -4.543940    2.315274
C       2.817772   -3.541282    1.984659
H       3.425329   -4.412685    2.237767
C       3.429641   -2.352391    1.587900
H       4.514309   -2.287029    1.555611
C       2.647382   -1.227800    1.248522
C       3.299883   -0.007756    0.730064
C       4.570392   -0.147971    0.133319
H       4.963839   -1.154384    0.002378
C       5.313008    0.926105   -0.342616
C       4.757866    2.207586   -0.166487
H       5.327489    3.068347   -0.504393
C       3.504485    2.428849    0.402037
C       2.715921    1.299689    0.819223
C      -2.571844    3.646989   -0.595188
C      -1.465674    3.226278   -1.588491
H      -0.790501    2.484769   -1.148576
H      -0.874578    4.102584   -1.901273
H      -1.917783    2.782037   -2.490919
C      -3.485312    4.652268   -1.318131
H      -3.921349    4.232676   -2.237838
H      -2.894024    5.535289   -1.607250
H      -4.309966    4.999073   -0.675397
C      -1.964606    4.378960    0.621491
H      -2.763769    4.704254    1.308504
H      -1.417402    5.276829    0.290341
H      -1.276317    3.725683    1.166874
C      -6.839383    0.875507   -0.677512
C      -7.461323   -0.461070   -0.244754
H      -6.929280   -1.320257   -0.681589
H      -8.508353   -0.513140   -0.581837
H      -7.454172   -0.577299    0.850138
C      -6.892274    0.956093   -2.218406
H      -6.489780    1.911417   -2.588129
H      -7.930385    0.866071   -2.579106
H      -6.300277    0.143890   -2.669910
C      -7.686152    2.017809   -0.077876
H      -7.673828    1.975689    1.022959
H      -8.733950    1.941555   -0.412250
H      -7.309821    3.006365   -0.381484
C       6.658598    0.681976   -1.044999
C       7.610078   -0.083802   -0.102132
H       7.801360    0.496466    0.814579
H       8.577461   -0.273989   -0.595776
H       7.190108   -1.056284    0.196151
C       6.420626   -0.158487   -2.317932
H       5.969769   -1.133001   -2.077696
H       7.369973   -0.348219   -2.845752
H       5.741458    0.364623   -3.009807
C       7.343630    1.994744   -1.455731
H       6.729745    2.571494   -2.164538
H       8.304375    1.776498   -1.947725
H       7.551527    2.635633   -0.584870
C       2.950989    3.856991    0.564381
C       1.666513    4.014908   -0.273555
H       1.878965    3.845452   -1.341892
H       1.259496    5.034520   -0.168811
H       0.902053    3.299405    0.042387
C       2.641660    4.133586    2.052367
H       1.918015    3.406375    2.439629
H       2.224992    5.147603    2.173719
H       3.561504    4.071736    2.657041
C       3.951818    4.926724    0.095238
H       4.896885    4.887671    0.659505
H       3.513673    5.925522    0.248235
H       4.188956    4.831019   -0.975821
O      -1.410459    1.541645    0.938194
C      -0.071981    0.440516    3.170214
O      -0.101216    0.532330    4.321390
C      -3.171574   -3.780172   -1.235475
C      -3.583250   -2.474400   -1.581539
C      -2.629949   -1.479244   -1.809272
C      -1.288190   -1.822988   -1.688206
C      -0.839939   -3.137933   -1.372726
C      -1.825546   -4.115480   -1.131131
H      -4.644516   -2.234598   -1.657131
H      -2.929092   -0.459127   -2.054116
H      -1.531710   -5.133682   -0.867788
C       1.262848   -2.058220   -1.766405
C       2.638519   -1.960464   -1.943937
C       3.408488   -3.107369   -1.741459
C       2.784438   -4.321777   -1.376783
C       1.405593   -4.409739   -1.215040
C       0.601460   -3.271198   -1.415056
H       3.102703   -1.011385   -2.215772
H       4.491816   -3.065054   -1.866554
H       0.945849   -5.359598   -0.933690
S       0.091807   -0.750897   -1.952227
O       0.235154    0.279211   -0.862834
O       0.103640   -0.121642   -3.290424
H       3.399603   -5.209612   -1.212603
H      -3.928521   -4.543742   -1.041070
114
Crdhbpy_CO_DBTD_S_threehalves_C_m1_optfreq E(UB3LYP) = -3902.800369
Cr     -0.034000    0.243000    1.099000
O       1.457000    1.506000    1.357000
N      -1.383000   -1.248000    1.376000
N       1.263000   -1.295000    1.315000
C      -2.703000    1.331000    0.566000
C      -3.424000    2.383000   -0.116000
C      -4.749000    2.174000   -0.474000
H      -5.280000    2.970000   -0.994000
C      -5.443000    0.970000   -0.226000
C      -4.735000   -0.037000    0.408000
H      -5.217000   -0.998000    0.560000
C      -3.385000    0.094000    0.812000
C      -2.741000   -1.097000    1.418000
C      -3.525000   -2.116000    1.979000
H      -4.597000   -1.978000    2.093000
C      -2.938000   -3.325000    2.385000
H      -3.560000   -4.123000    2.797000
C      -1.572000   -3.496000    2.259000
H      -1.101000   -4.432000    2.557000
C      -0.790000   -2.431000    1.775000
C       0.653000   -2.468000    1.708000
C       1.429000   -3.596000    2.047000
H       0.946000   -4.528000    2.337000
C       2.806000   -3.502000    2.005000
H       3.426000   -4.359000    2.277000
C       3.411000   -2.295000    1.609000
H       4.495000   -2.208000    1.601000
C       2.619000   -1.202000    1.233000
C       3.257000    0.040000    0.734000
C       4.524000   -0.071000    0.131000
H       4.924000   -1.071000   -0.030000
C       5.262000    1.027000   -0.304000
C       4.698000    2.295000   -0.078000
H       5.262000    3.172000   -0.384000
C       3.444000    2.488000    0.504000
C       2.661000    1.340000    0.880000
C      -2.702000    3.690000   -0.496000
C      -1.574000    3.354000   -1.496000
H      -0.881000    2.612000   -1.085000
H      -1.005000    4.262000   -1.756000
H      -2.003000    2.945000   -2.426000
C      -3.641000    4.698000   -1.181000
H      -4.058000    4.307000   -2.121000
H      -3.076000    5.611000   -1.425000
H      -4.481000    4.990000   -0.530000
C      -2.127000    4.384000    0.759000
H      -2.942000    4.660000    1.449000
H      -1.598000    5.308000    0.474000
H      -1.431000    3.722000    1.283000
C      -6.894000    0.809000   -0.703000
C      -7.479000   -0.560000   -0.325000
H      -6.920000   -1.386000   -0.791000
H      -8.522000   -0.629000   -0.671000
H      -7.475000   -0.718000    0.765000
C      -6.946000    0.948000   -2.240000
H      -6.571000    1.928000   -2.571000
H      -7.980000    0.842000   -2.607000
H      -6.329000    0.172000   -2.721000
C      -7.774000    1.903000   -0.063000
H      -7.764000    1.819000    1.035000
H      -8.818000    1.812000   -0.405000
H      -7.423000    2.913000   -0.326000
C       6.610000    0.820000   -1.014000
C       7.562000    0.012000   -0.107000
H       7.749000    0.548000    0.838000
H       8.531000   -0.151000   -0.607000
H       7.144000   -0.975000    0.143000
C       6.379000    0.041000   -2.326000
H       5.934000   -0.946000   -2.134000
H       7.330000   -0.118000   -2.861000
H       5.699000    0.594000   -2.994000
C       7.293000    2.153000   -1.358000
H       6.681000    2.760000   -2.043000
H       8.257000    1.961000   -1.855000
H       7.493000    2.753000   -0.457000
C       2.891000    3.908000    0.732000
C       1.596000    4.107000   -0.082000
H       1.788000    3.962000   -1.157000
H       1.207000    5.130000    0.056000
H       0.825000    3.397000    0.229000
C       2.598000    4.117000    2.234000
H       1.884000    3.366000    2.595000
H       2.175000    5.121000    2.406000
H       3.525000    4.035000    2.825000
C       3.886000    4.998000    0.300000
H       4.838000    4.934000    0.850000
H       3.451000    5.989000    0.503000
H       4.111000    4.951000   -0.777000
O      -1.472000    1.548000    0.938000
C      -2.974000   -3.789000   -1.124000
C      -3.426000   -2.513000   -1.503000
C      -2.509000   -1.511000   -1.835000
C      -1.159000   -1.827000   -1.769000
C      -0.675000   -3.104000   -1.408000
C      -1.613000   -4.091000   -1.077000
H      -4.494000   -2.294000   -1.526000
H      -2.844000   -0.511000   -2.113000
H      -1.281000   -5.086000   -0.776000
C       1.407000   -2.009000   -1.889000
C       2.777000   -1.878000   -2.061000
C       3.574000   -2.995000   -1.792000
C       2.986000   -4.199000   -1.373000
C       1.603000   -4.314000   -1.214000
C       0.785000   -3.208000   -1.475000
H       3.219000   -0.933000   -2.380000
H       4.657000   -2.930000   -1.907000
H       1.164000   -5.256000   -0.882000
S       0.189000   -0.749000   -2.207000
O       0.321000    0.396000   -1.263000
O       0.146000   -0.370000   -3.633000
H       3.621000   -5.061000   -1.159000
H      -3.702000   -4.556000   -0.853000
C      -0.150000    0.254000    3.681000
O       0.205000   -0.653000    4.281000
124
Crdhbpy_CO_PhBPO_S_onehalf_C_m1 spin contaminated E(UB3LYP) = -4002.435707
Cr      0.030643    0.209001   -1.646583
O      -1.500308    1.420747   -1.771711
O       1.457068    1.511774   -1.353436
N      -1.247752   -1.383701   -1.691577
N       1.408902   -1.298817   -1.663619
C      -2.696651    1.225873   -1.285824
C      -3.496090    2.361647   -0.909058
C      -4.741308    2.150622   -0.316041
H      -5.317120    3.018548   -0.007986
C      -5.279139    0.872465   -0.080241
C      -4.526997   -0.212620   -0.518525
H      -4.907281   -1.218063   -0.345241
C      -3.263902   -0.083419   -1.129450
C      -2.595386   -1.322768   -1.586711
C      -3.366789   -2.463224   -1.892578
H      -4.452450   -2.403156   -1.884653
C      -2.735240   -3.666764   -2.224775
H      -3.331883   -4.553996   -2.448805
C      -1.352367   -3.732236   -2.250775
H      -0.847169   -4.671308   -2.470810
C      -0.606579   -2.566281   -1.986001
C       0.839007   -2.513593   -1.999738
C       1.647095   -3.611629   -2.353325
H       1.193854   -4.568947   -2.605547
C       3.019880   -3.444063   -2.408481
H       3.664381   -4.269186   -2.720610
C       3.582015   -2.212233   -2.055340
H       4.658804   -2.080665   -2.116799
C       2.761632   -1.147153   -1.626529
C       3.373718    0.084169   -1.082526
C       4.713532    0.006181   -0.639946
H       5.221659   -0.952658   -0.713181
C       5.397361    1.064691   -0.058012
C       4.681520    2.267269    0.106286
H       5.179908    3.103790    0.587367
C       3.357976    2.428766   -0.290925
C       2.670654    1.331424   -0.931955
C      -3.413079   -3.312966    1.416102
C      -2.680763   -2.132040    1.568380
C      -1.291987   -2.172485    1.464101
C      -0.598914   -3.399221    1.235632
C      -1.351520   -4.574076    1.079808
C      -2.742911   -4.524998    1.166680
P      -0.119582   -0.804306    1.547284
C       0.857265   -3.254697    1.239867
C       1.296921   -1.918277    1.481213
C       1.825057   -4.260407    1.078518
C       3.178748   -3.940989    1.173703
C       3.599610   -2.623623    1.431984
C       2.651348   -1.607171    1.583947
C      -0.228206    0.008955    3.164735
C       0.071361   -0.690357    4.344138
C      -0.042730   -0.051748    5.580258
C      -0.459577    1.283823    5.642961
C      -0.760280    1.980913    4.468545
C      -0.644107    1.346914    3.228133
O      -0.224819    0.296831    0.484361
H       0.398157   -1.731990    4.292472
H       0.194998   -0.594791    6.497877
H      -0.547728    1.781883    6.611472
H      -1.082866    3.023659    4.517352
H      -0.863032    1.879398    2.301772
H      -3.194093   -1.185429    1.746805
H      -3.321051   -5.443496    1.038405
H      -4.502752   -3.293902    1.486535
H      -0.851222   -5.527136    0.893142
H       3.925849   -4.727453    1.040498
H       4.662552   -2.389936    1.503536
H       2.972042   -0.578706    1.759391
H       1.520421   -5.290391    0.879637
C       0.171860    0.242674   -3.544803
O       0.243032    0.219188   -4.701763
C      -2.964259    3.788918   -1.139550
C      -1.673267    4.001522   -0.324416
C      -2.672392    4.003626   -2.641210
C      -3.974505    4.865488   -0.707631
H      -1.869966    3.873027    0.752878
H      -0.902002    3.285106   -0.621020
H      -1.283492    5.022333   -0.474906
H      -3.596646    3.902361   -3.233826
H      -2.270819    5.016741   -2.811947
H      -1.942166    3.268734   -3.000830
H      -3.552029    5.862219   -0.910519
H      -4.925271    4.788341   -1.258260
H      -4.198426    4.815145    0.369399
C      -6.615267    0.640252    0.643551
C      -7.574189   -0.150906   -0.270519
C      -6.360732   -0.169750    1.933110
C      -7.300361    1.959811    1.031565
H      -7.779111    0.408090   -1.197484
H      -7.151391   -1.127099   -0.552439
H      -8.534969   -0.335549    0.238167
H      -5.673940    0.370426    2.604133
H      -7.303385   -0.347848    2.476858
H      -5.911661   -1.149577    1.711240
H      -8.252409    1.750310    1.543981
H      -6.677636    2.557157    1.715281
H      -7.524958    2.577478    0.148185
C       2.596452    3.729508    0.024502
C       2.014604    4.360706   -1.259197
C       1.467962    3.390933    1.023568
C       3.496707    4.790406    0.681440
H       2.827093    4.626277   -1.956456
H       1.334295    3.665027   -1.760559
H       1.464929    5.284528   -1.013527
H       1.899989    3.035204    1.973445
H       0.859835    4.284039    1.242471
H       0.813510    2.605589    0.630084
H       2.901560    5.694611    0.885164
H       3.913310    4.447505    1.641122
H       4.335391    5.083331    0.029869
C       6.854014    0.885854    0.402351
C       7.409448    2.154012    1.069674
C       6.943250   -0.270443    1.420664
C       7.740604    0.553590   -0.816545
H       7.400911    3.014290    0.382733
H       6.832802    2.428779    1.966512
H       8.452426    1.986165    1.380967
H       6.625392   -1.225687    0.976784
H       7.979126   -0.397912    1.776192
H       6.301723   -0.073756    2.294369
H       8.790464    0.409712   -0.510729
H       7.405563   -0.367845   -1.316889
H       7.707830    1.369314   -1.556325
124
Crdhbpy_CO_PhBPO_S_threehalves_C_m1 E(UB3LYP) = -4002.437124
Cr     -0.183854    0.421478   -1.491887
O      -1.750367    1.589261   -1.282460
O       1.228714    1.817209   -1.586579
N      -1.409594   -1.193017   -1.557100
N       1.156005   -0.963362   -2.063061
C      -2.915512    1.310957   -0.770292
C      -3.781442    2.392924   -0.368871
C      -4.991968    2.104193    0.258108
H      -5.621898    2.933790    0.565067
C      -5.435012    0.794703    0.518852
C      -4.618138   -0.239511    0.072473
H      -4.929348   -1.265069    0.262638
C      -3.398400   -0.035686   -0.607811
C      -2.732710   -1.223221   -1.209965
C      -3.484187   -2.376817   -1.464064
H      -4.548804   -2.392947   -1.245906
C      -2.880281   -3.522381   -2.023394
H      -3.472491   -4.424914   -2.190922
C      -1.543814   -3.486605   -2.360075
H      -1.050767   -4.361232   -2.783903
C      -0.808636   -2.300910   -2.142591
C       0.577637   -2.150808   -2.478563
C       1.345695   -3.099830   -3.190540
H       0.884884   -4.025292   -3.535536
C       2.671618   -2.831791   -3.465285
H       3.271271   -3.537583   -4.044372
C       3.262683   -1.654036   -2.950751
H       4.319688   -1.452786   -3.120635
C       2.496049   -0.755124   -2.207789
C       3.131677    0.365741   -1.470470
C       4.432299    0.154721   -0.978691
H       4.899206   -0.811538   -1.174301
C       5.115628    1.091266   -0.205513
C       4.451235    2.303665    0.043091
H       4.956663    3.053498    0.644663
C       3.160682    2.586322   -0.412297
C       2.447937    1.594388   -1.174641
C      -3.286293   -2.216486    2.667638
C      -2.182938   -1.363281    2.546911
C      -1.034421   -1.834516    1.918589
C      -0.973043   -3.141262    1.376523
C      -2.088737   -3.973933    1.481104
C      -3.237287   -3.507354    2.131724
P       0.477219   -0.918803    1.521139
C       0.334220   -3.463991    0.759497
C       1.250645   -2.388394    0.787162
C       0.739567   -4.693182    0.231544
C       2.048336   -4.841712   -0.239240
C       2.960961   -3.781117   -0.168638
C       2.564347   -2.546812    0.350932
C       1.461960   -0.496323    2.977634
C       1.265028   -1.091515    4.231521
C       2.109642   -0.761776    5.295281
C       3.153188    0.151259    5.106216
C       3.351624    0.742250    3.852723
C       2.507121    0.425575    2.786848
O       0.277519    0.334066    0.677836
H       0.452528   -1.807424    4.376288
H       1.952783   -1.218566    6.275110
H       3.812907    0.404358    5.939463
H       4.164859    1.456218    3.703104
H       2.654101    0.891630    1.809881
H      -2.225796   -0.344364    2.937984
H      -4.109956   -4.159263    2.214849
H      -4.190178   -1.866490    3.165899
H      -2.071617   -4.979164    1.056614
H       2.363655   -5.799766   -0.658769
H       3.980504   -3.911848   -0.535930
H       3.266423   -1.714923    0.400151
H       0.045079   -5.534634    0.191150
C      -0.562086    0.623794   -3.859152
O      -0.921542   -0.256405   -4.515146
C      -3.370391    3.853271   -0.642060
C      -2.074949    4.186075    0.123216
C      -3.145962    4.056761   -2.156923
C      -4.447057    4.858397   -0.197893
H      -2.228855    4.086155    1.210532
H      -1.270378    3.509124   -0.175321
H      -1.759533    5.224030   -0.078488
H      -4.078321    3.867492   -2.714205
H      -2.834093    5.094794   -2.362287
H      -2.371350    3.374142   -2.526221
H      -4.107565    5.880086   -0.430643
H      -5.404536    4.699318   -0.718406
H      -4.635805    4.812387    0.886038
C      -6.783142    0.491819    1.195922
C      -7.720021   -0.187587    0.173405
C      -6.582820   -0.456001    2.394834
C      -7.472629    1.766948    1.707565
H      -7.893654    0.470467   -0.692869
H      -7.287357   -1.128479   -0.200129
H      -8.697214   -0.420683    0.628930
H      -5.905029   -0.009620    3.139886
H      -7.546013   -0.663961    2.889108
H      -6.156720   -1.419860    2.081569
H      -8.420627    1.505585    2.203447
H      -6.846190    2.301473    2.438728
H      -7.708949    2.463197    0.888522
C       2.474138    3.910164   -0.026873
C       1.936775    4.634787   -1.279770
C       1.321551    3.594503    0.949825
C       3.430210    4.885944    0.681931
H       2.767518    4.901172   -1.954915
H       1.235992    3.994242   -1.825615
H       1.425535    5.568315   -0.990108
H       1.727736    3.217829    1.902031
H       0.734708    4.502607    1.165457
H       0.658422    2.825105    0.541040
H       2.891194    5.818775    0.911832
H       3.808000    4.483841    1.634515
H       4.296474    5.146061    0.052815
C       6.496167    0.750456    0.377449
C       7.078252    1.909841    1.200946
C       6.366802   -0.479020    1.303326
C       7.481394    0.425169   -0.764332
H       7.205273    2.818852    0.592767
H       6.436774    2.161887    2.059571
H       8.067628    1.629262    1.595026
H       5.996198   -1.359343    0.756352
H       7.343350   -0.742832    1.742649
H       5.662802   -0.275018    2.125185
H       8.473827    0.162616   -0.361557
H       7.130803   -0.423456   -1.371169
H       7.601844    1.291460   -1.434343
