26
OPh2POH M052X/631+G** gas phase
P       0.010200    1.210100    0.302000
O       0.099600    2.448900   -0.520000
C       1.458200    0.150300    0.056100
C      -1.475200    0.227700    0.031300
C       2.800900   -1.775100    0.614900
C       2.359900    0.494200   -0.952100
C      -2.034500   -0.578500    1.025900
C       3.702100   -1.431200   -0.393400
C       1.678900   -0.985100    0.840900
C      -3.174300   -0.492200   -1.522500
C      -2.047800    0.275800   -1.241600
C       3.483700   -0.299100   -1.174400
C      -3.727800   -1.302900   -0.533600
C      -3.161800   -1.343200    0.739600
H       0.978300   -1.247500    1.625600
H      -1.618200    0.927100   -1.993700
H       4.186600   -0.032700   -1.953900
H      -3.602400   -1.963500    1.510200
H       4.575800   -2.047400   -0.567700
H       2.974900   -2.655200    1.221500
H      -1.603600   -0.588300    2.019200
H      -4.606300   -1.897400   -0.752400
H       2.172100    1.383900   -1.541300
H      -3.622900   -0.452000   -2.507200
O      -0.072100    1.400600    1.920200
H       0.618600    1.981800    2.261700
25
OPh2PO_-1 M052X/631+G** gas phase
P      -0.000000    1.442800   -0.001700
O       0.010900    2.135500   -1.346700
C       1.426200    0.262600    0.008200
C      -1.426300    0.262700   -0.008900
C       2.998400   -1.125700    1.223000
C       2.001700   -0.160400   -1.191600
C      -2.002700   -0.156300    1.191800
C       3.560300   -1.552800    0.019600
C       1.938600   -0.219800    1.214400
C      -2.997300   -1.130000   -1.220300
C      -1.937600   -0.223900   -1.213900
C       3.062600   -1.065500   -1.189000
C      -3.560200   -1.552900   -0.015900
C      -3.063600   -1.061400    1.191500
H       1.500400    0.142600    2.137900
H      -1.498800    0.135500   -2.138300
H       3.505800   -1.386800   -2.125600
H      -3.507600   -1.379700    2.128800
H       4.386000   -2.256200    0.024100
H       3.391500   -1.494200    2.164600
H      -1.612200    0.255700    2.116000
H      -4.385800   -2.256500   -0.018600
H       1.610500    0.248400   -2.116800
H      -3.389500   -1.501700   -2.161000
O      -0.011000    2.138500    1.341800
60
HOPh2POBR3 M052X/631+G** gas phase
P      -1.769300   -0.029800   -1.662000
F      -1.463700    1.302100    1.519000
F      -1.518000    3.649100    2.787900
F       2.962900    4.422000    1.550100
F       0.015400   -2.382000   -1.041200
F       1.205400    0.152300   -3.018800
F       3.038200    2.116300    0.263500
O      -0.479900    0.411400   -0.965800
F       5.354600   -1.479900    0.090200
F       0.490600   -0.126800    3.097700
F      -0.246300   -2.336900    4.372600
F       5.574800   -1.458800   -2.630200
F       3.458500   -0.632900   -4.141000
F       3.083800   -0.683100    1.262900
F      -0.712900   -4.605800    0.267500
F       0.702500    5.238700    2.829900
F      -0.864200   -4.599200    2.996000
C       2.196500   -0.252500   -2.174500
C      -2.699300    1.465300   -1.981800
C       0.787100    1.570400    0.834400
C       0.254400   -1.136400    0.956500
C      -2.808800   -1.200900   -0.797600
C      -0.041200   -2.331700    0.312500
C      -0.398300    3.258300    2.169400
C       1.883900    2.423300    0.879900
C       3.133200   -0.682800   -0.081900
C       0.728700    4.067300    2.194000
C      -0.338300    2.050100    1.499200
C       2.021100   -0.250700   -0.800000
C       4.441200   -1.073200   -2.043800
C       1.875500    3.645600    1.545200
C      -0.420100   -3.497000    0.957400
C      -4.676500    2.526200   -2.856300
C       0.183700   -1.194400    2.343400
C      -2.171700    2.707300   -1.624800
C       3.367100   -0.650200   -2.806600
C      -0.188000   -2.338900    3.037600
C      -0.499800   -3.495500    2.340900
C      -2.930800   -2.518500   -1.248500
C       4.323500   -1.087400   -0.661300
C      -4.153000    3.769300   -2.499000
C      -3.951800    1.369400   -2.596800
C      -4.253300   -1.679900    1.069600
C      -3.481400   -0.773000    0.353000
B       0.674100    0.149900    0.033500
C      -2.906500    3.861000   -1.884900
C      -4.366300   -2.998900    0.629700
C      -3.714900   -3.415200   -0.529200
H      -4.357200    0.400000   -2.865800
H      -3.396200    0.252500    0.690200
H      -2.505700    4.827300   -1.607300
H      -3.802600   -4.439800   -0.866100
H      -4.721300    4.669000   -2.699100
H      -5.646100    2.460100   -3.332700
H      -2.404400   -2.837200   -2.137800
H      -4.965300   -3.703700    1.192800
H      -1.200200    2.763100   -1.149500
H      -4.764500   -1.358600    1.967800
O      -1.448900   -0.755300   -3.050800
H      -0.547200   -0.576600   -3.366100
59
OPh2POBR3_-1 M052X/631+G** gas phase
P      -1.068000    1.312700   -1.558200
F       0.106900    1.837700    2.112800
F       1.914300    2.907500    3.734200
F       5.041000   -0.378800    2.457700
F      -1.617200   -1.707800   -1.208800
F       2.183800    0.840000   -1.819100
F       3.278200   -1.449800    0.799700
O      -0.102400    0.899700   -0.381200
F       1.688400   -4.524600   -2.449600
F      -0.087500   -0.875300    3.205700
F      -2.269800   -2.015200    4.156900
F       3.092400   -3.045600   -4.259300
F       3.322700   -0.352700   -3.908900
F       0.529800   -3.363100   -0.358600
F      -3.805300   -2.873200   -0.214700
F       4.407300    1.816400    3.944600
F      -4.170900   -3.021100    2.488100
C       1.985100   -0.484200   -1.950400
C      -0.797700    3.107100   -1.653100
C       1.609900    0.184100    1.290400
C      -0.738900   -1.199500    0.926000
C      -2.733800    1.082700   -0.856300
C      -1.740700   -1.750800    0.128400
C       2.246800    1.847100    2.980100
C       2.881200   -0.348000    1.467100
C       1.177900   -2.554300   -1.223800
C       3.510900    1.292200    3.097100
C       1.337300    1.283200    2.101500
C       1.228600   -1.182900   -1.013800
C       2.498800   -2.447600   -3.215800
C       3.826400    0.179900    2.340400
C      -2.883900   -2.361900    0.614000
C      -0.888300    5.115700   -2.992000
C      -0.969400   -1.329400    2.289800
C      -0.368200    3.856300   -0.556400
C       2.607100   -1.079800   -3.037200
C      -2.103300   -1.930700    2.826400
C      -3.071500   -2.443600    1.984200
C      -3.739900    0.555800   -1.664800
C       1.783100   -3.193300   -2.296000
C      -0.467200    5.864100   -1.894100
C      -1.052300    3.737800   -2.872300
C      -4.259700    1.135100    1.015400
C      -2.994600    1.373200    0.486100
B       0.489900   -0.356200    0.201900
C      -0.204100    5.234100   -0.678600
C      -5.264700    0.604100    0.205600
C      -5.005600    0.315700   -1.132700
H      -1.355500    3.133700   -3.719500
H      -2.199200    1.752900    1.117300
H       0.135900    5.812900    0.171900
H      -5.780900   -0.115200   -1.754700
H      -0.335200    6.935900   -1.987600
H      -1.079400    5.602800   -3.940800
H      -3.501700    0.305000   -2.691900
H      -6.244500    0.403200    0.622900
H      -0.150000    3.355400    0.377800
H      -4.456900    1.346000    2.059800
O      -0.952900    0.679700   -2.907700
37
BR3_H2O M052X/631+G** gas phase
F      -2.574100    0.502900    1.936900
F      -4.909500   -0.649800    1.328400
F      -2.812100   -3.135700   -2.079600
F       2.044100    1.783000    1.584000
F       0.887100   -2.391800    2.049400
F      -0.476700   -2.015900   -1.493300
F       4.027500   -0.968800   -2.141000
F      -1.857100    1.633300   -1.106800
F      -1.570400    4.215900   -1.640100
F       4.624700   -3.177000   -0.670500
F       3.027100   -3.869300    1.434500
F       1.902400    0.519400   -1.555200
F       2.299100    4.389800    1.039800
F      -5.057100   -2.479700   -0.692300
F       0.497600    5.632100   -0.581200
C       1.659800   -1.989200    0.995900
C      -1.402300   -0.727800    0.276700
C       0.067500    1.585200    0.294900
C       1.113800    2.356200    0.800300
C      -3.815900   -0.988600    0.644700
C      -1.534600   -1.657000   -0.749700
C       2.152000   -0.539300   -0.769600
C      -3.892700   -1.915400   -0.385300
C      -2.587700   -0.425600    0.936300
C       1.312900   -0.841500    0.297800
C       3.563900   -2.435800   -0.362500
C      -2.745700   -2.249000   -1.087000
C       1.277000    3.703300    0.525500
C      -0.818000    2.265200   -0.534600
C       2.753800   -2.785600    0.706700
C      -0.688600    3.613900   -0.840000
C       0.363400    4.337700   -0.303900
C       3.258500   -1.306100   -1.106200
B      -0.011300    0.016200    0.665000
O       0.005500    0.053100    2.320700
H      -0.822200    0.433100    2.658700
H       0.136600   -0.835300    2.694400
36
BR3_OH M052X/631+G** gas phase
F      -0.086100   -2.655300    2.006300
F       1.401500   -4.763600    1.353300
F       3.371700   -2.315500   -2.159800
F      -2.185400    1.781100    1.601400
F       2.551400    0.936500    1.713700
F       1.914400   -0.191800   -1.531400
F       0.248400    4.404700   -1.760600
F      -1.328600   -2.005200   -1.142300
F      -3.908400   -2.163500   -1.693700
F       2.647300    4.997800   -0.605400
F       3.772100    3.231200    1.141200
F      -1.005100    2.141900   -1.199300
F      -4.779700    1.577700    1.036700
F       3.150400   -4.632000   -0.739900
F      -5.682100   -0.391400   -0.618800
C       1.908900    1.776900    0.884000
C       0.875400   -1.278000    0.320000
C      -1.605500   -0.125500    0.309000
C      -2.559400    0.758400    0.814200
C       1.535000   -3.619300    0.662300
C       1.760900   -1.281800   -0.749900
C       0.164100    2.355600   -0.558100
C       2.417900   -3.559900   -0.402700
C       0.794500   -2.494400    0.986500
C       0.673200    1.430300    0.341900
C       2.016800    3.851700   -0.304500
C       2.527300   -2.380700   -1.117300
C      -3.912000    0.690000    0.522400
C      -2.123600   -1.089800   -0.544900
C       2.579200    2.954000    0.587400
C      -3.472800   -1.197700   -0.866700
C      -4.375700   -0.303300   -0.325600
C       0.800600    3.546500   -0.885900
B      -0.032500    0.023700    0.845500
O      -0.028200    0.101300    2.303500
H      -0.376500   -0.698500    2.700200
