40
AuClOTf2(phen)
Au      0.748800   -0.644700   -0.154300
C      -2.220400   -3.779300   -0.061400
C      -3.149300   -3.243800    0.807400
C      -2.918900   -1.980900    1.383700
C      -1.729800   -1.325900    1.037200
C      -1.047200   -3.070200   -0.353500
C      -3.851500   -1.302100    2.240900
C      -1.468300   -0.008300    1.522100
C      -2.387900    0.640200    2.354700
C      -3.600900   -0.049100    2.702100
C      -2.050100    1.940900    2.787600
H      -2.737500    2.487100    3.435400
C      -0.864400    2.514200    2.381200
C      -0.000400    1.804200    1.530300
H      -4.781100   -1.811700    2.494600
H      -2.379200   -4.744100   -0.539400
H      -4.072100   -3.779200    1.034700
H      -0.288000   -3.448000   -1.036900
H      -4.323100    0.463400    3.338000
H      -0.581700    3.518500    2.690900
H       0.941400    2.225100    1.173500
N      -0.306300    0.576900    1.135200
N      -0.813100   -1.887100    0.202900
S       3.291900    0.782600    0.751700
O       3.374100    2.139400    1.288500
O       3.143500   -0.372400    1.642200
C       4.810500    0.515800   -0.279500
F       5.869000    0.601000    0.512900
F       4.766100   -0.680200   -0.834900
F       4.878300    1.446800   -1.213700
O       2.191900    0.734700   -0.383000
Cl      1.859600   -2.098900   -1.489800
S      -2.790000    0.483700   -1.705800
O      -3.391900    0.316200   -3.030400
O      -3.552300   -0.051100   -0.544700
C      -2.821600    2.303600   -1.380100
F      -4.063600    2.780400   -1.364800
F      -2.278000    2.546700   -0.165400
F      -2.116500    2.982000   -2.278500
O      -1.320100    0.203900   -1.611900

26
AuCl3(phen)
Au      1.171900   -0.000100   -0.163300
C      -1.517300    3.435100   -0.200600
C      -2.740200    2.816300   -0.197500
C      -2.812600    1.413700   -0.254500
C      -1.607100    0.713600   -0.315200
C      -0.352700    2.660500   -0.268300
C      -4.041200    0.675300   -0.210500
C      -1.607100   -0.713800   -0.315000
C      -2.812700   -1.413800   -0.254500
C      -4.041300   -0.675400   -0.210600
C      -2.740300   -2.816400   -0.197600
H      -3.654000   -3.394500   -0.135300
C      -1.517500   -3.435300   -0.200700
C      -0.352800   -2.660700   -0.267800
H      -4.970300    1.228300   -0.160900
H      -1.427600    4.509800   -0.141100
H      -3.653800    3.394400   -0.134800
H       0.636200    3.099000   -0.253200
H      -4.970400   -1.228200   -0.161000
H      -1.427900   -4.510000   -0.141400
H       0.636100   -3.099200   -0.252400
N      -0.411600   -1.348900   -0.337800
N      -0.411500    1.348700   -0.338300
Cl      2.767000    1.604200   -0.139700
Cl      2.766900   -1.604500   -0.138200
Cl     -0.306400    0.001100    2.417100
31
AuCl3(phen)-CH4
Au      0.978300    0.055200   -0.424000
C      -1.795000    3.401200   -0.033500
C      -2.989200    2.743000    0.103600
C      -3.026700    1.340400    0.018800
C      -1.817800    0.681600   -0.207900
C      -0.625100    2.666700   -0.263700
C      -4.217900    0.561400    0.194000
C      -1.775400   -0.744700   -0.243900
C      -2.942500   -1.485100   -0.053000
C      -4.177700   -0.788300    0.159500
C      -2.821200   -2.885500   -0.039300
H      -3.702300   -3.494500    0.120600
C      -1.590000   -3.463600   -0.206900
C      -0.466300   -2.649900   -0.397500
H      -5.149900    1.082400    0.370800
H      -1.730500    4.476600    0.042700
H      -3.904700    3.289400    0.293000
H       0.344300    3.137100   -0.359800
H      -5.076900   -1.372200    0.308100
H      -1.461300   -4.535700   -0.184600
H       0.529600   -3.055800   -0.515200
N      -0.573100   -1.339600   -0.428000
N      -0.653400    1.355500   -0.360000
Cl      2.514100    1.710200   -0.562000
Cl      2.607200   -1.497300   -0.649200
Cl     -0.190800   -0.045500    2.333900
C       3.710000   -0.310900    2.567100
H       3.989400   -1.358000    2.462400
H       4.140700    0.090000    3.483400
H       4.089500    0.246800    1.712400
H       2.624000   -0.226000    2.607800
43
12phenAuCl
Au     -0.915100   -0.562500    0.317600
C       1.833600   -3.811500   -0.290300
C       2.618100   -3.312200   -1.299100
C       2.385800   -2.016000   -1.787000
C       1.342700   -1.299000   -1.205000
C       0.786100   -3.042500    0.227300
C       3.186300   -1.369600   -2.784500
C       1.126300    0.058200   -1.557100
C       1.946400    0.691700   -2.487400
C       2.979400   -0.076100   -3.117600
C       1.699700    2.058600   -2.717500
H       2.311500    2.596700   -3.430600
C       0.710000    2.703900   -2.020900
C      -0.071000    1.994800   -1.097700
H       3.991300   -1.933400   -3.236500
H       2.005000   -4.794000    0.124000
H       3.433900   -3.896700   -1.705200
H       0.136600   -3.400500    1.012800
H       3.611500    0.413300   -3.846600
H       0.517700    3.757400   -2.159700
H      -0.847600    2.464200   -0.507700
N       0.131500    0.708000   -0.911200
N       0.549400   -1.831300   -0.238300
S      -3.349600    1.086700   -0.529900
O      -3.572900    2.490000   -0.611000
O      -2.969700    0.351900   -1.699500
C      -4.931800    0.353400    0.050800
F      -5.872500    0.599500   -0.847200
F      -4.800700   -0.955400    0.193200
F      -5.285200    0.884500    1.208300
O      -2.422900    0.765500    0.633500
Cl     -1.983600   -2.074300    1.614100
S       3.535100    0.044700    1.233800
O       4.368400   -0.322300    2.335400
O       3.970400   -0.358700   -0.084600
C       3.639600    1.877200    1.157000
F       4.881400    2.288200    0.942600
F       2.875400    2.342400    0.153600
F       3.199400    2.431300    2.283300
O       2.099400   -0.156800    1.443000
O       0.031400    1.509200    1.904600
H      -0.289900    1.781000    2.767700
H       0.887900    1.064600    2.036300
45
B
Au      0.643600    0.732100    0.166400
C      -2.463500    3.551300    1.198800
C      -3.446000    3.208200    0.292900
C      -3.205900    2.185300   -0.645400
C      -1.952300    1.561800   -0.603500
C      -1.228500    2.886300    1.175400
C      -4.175200    1.716400   -1.597800
C      -1.662200    0.475700   -1.485100
C      -2.614100    0.036200   -2.412500
C      -3.894200    0.689600   -2.441300
C      -2.239300   -1.035100   -3.251300
H      -2.950800   -1.415300   -3.985700
C      -0.984700   -1.595600   -3.134100
C      -0.090000   -1.109300   -2.166100
H      -5.153900    2.195900   -1.614000
H      -2.625500    4.324300    1.947400
H      -4.415800    3.707400    0.308100
H      -0.425600    3.110700    1.876400
H      -4.641200    0.333400   -3.150700
H      -0.670900   -2.424600   -3.765300
H       0.906800   -1.531000   -2.023800
N      -0.437000   -0.098200   -1.381600
N      -0.988800    1.933500    0.283600
S       3.273700   -0.216500   -1.119700
O       3.355300   -1.236600   -2.163600
O       3.211400    1.206800   -1.457900
C       4.716500   -0.481400    0.015700
F       5.828600   -0.198600   -0.646600
F       4.608500    0.311000    1.065500
F       4.738900   -1.744200    0.404900
O       2.114100   -0.598000   -0.114800
Cl      1.777000    1.777800    1.826200
S      -2.721500   -1.091700    1.476400
O      -3.314300   -1.370400    2.786400
O      -3.593400   -0.441100    0.460900
C      -2.409200   -2.750000    0.719300
F      -3.532200   -3.451800    0.596800
F      -1.894000   -2.587300   -0.520400
F      -1.537100   -3.459000    1.428100
O      -1.332500   -0.521800    1.496500
C       1.652200   -2.046000    2.518600
H       2.065600   -2.690400    1.732100
H       1.611500   -2.598300    3.466300
H       2.298300   -1.165200    2.635000
H       0.636500   -1.727500    2.244200
45
B for conformation search_2
Au      0.730100   -0.724800   -0.451600
C      -2.833100   -1.740100   -2.678500
C      -3.726300   -1.975400   -1.659800
C      -3.304700   -1.859300   -0.317300
C      -1.964500   -1.522600   -0.095100
C      -1.506700   -1.388100   -2.378600
C      -4.171500   -2.012800    0.818000
C      -1.489700   -1.312400    1.234300
C      -2.355400   -1.432800    2.327900
C      -3.719300   -1.807700    2.083300
C      -1.825200   -1.116700    3.597400
H      -2.467000   -1.181800    4.477100
C      -0.516400   -0.699200    3.712800
C       0.290700   -0.599900    2.565000
H      -5.215400   -2.268400    0.636600
H      -3.134400   -1.788900   -3.722800
H      -4.766000   -2.223900   -1.876000
H      -0.771300   -1.164400   -3.150200
H      -4.393600   -1.894900    2.935100
H      -0.090000   -0.425100    4.675800
H       1.324100   -0.248300    2.600600
N      -0.198700   -0.917900    1.376900
N      -1.090300   -1.311800   -1.123900
Cl      1.693000   -0.661700   -2.503000
S       3.021100    1.074100    0.665300
O       3.066300    1.352200    2.100800
O       2.482000   -0.405400    0.457000
C       4.767500    0.766000    0.123500
F       5.321000   -0.155300    0.898300
F       4.780100    0.356900   -1.132600
F       5.446800    1.898300    0.230900
O       2.417000    1.996100   -0.285800
S      -2.436400    1.524600   -0.191500
O      -3.210000    1.062600    0.988400
O      -0.954000    1.409800   -0.020500
C      -2.718300    3.349700   -0.247100
F      -2.292900    3.918100    0.878800
F      -2.067200    3.891600   -1.271500
F      -4.018700    3.608900   -0.386000
O      -2.930100    1.030100   -1.501200
C       1.166500   -3.937700    0.091500
H       1.400900   -4.993100    0.276200
H       1.809100   -3.307900    0.722500
H       1.352500   -3.704100   -0.965800
H       0.108900   -3.758100    0.334100
45
B for conformation search_3
Au      0.697500   -0.558600   -0.398900
C      -2.336900   -3.463900   -1.398500
C      -3.284700   -3.204900   -0.428900
C      -3.046300   -2.203800    0.531100
C      -1.832000   -1.510500    0.444300
C      -1.137200   -2.739100   -1.413500
C      -3.986900   -1.814700    1.546100
C      -1.549700   -0.439500    1.345600
C      -2.469200   -0.084200    2.338900
C      -3.712700   -0.802400    2.409400
C      -2.095600    0.963200    3.208200
H      -2.780500    1.275600    3.997800
C      -0.874500    1.584400    3.051600
C      -0.014100    1.183300    2.015200
H      -4.937900   -2.344700    1.596600
H      -2.500000   -4.218000   -2.165900
H      -4.226800   -3.754300   -0.411100
H      -0.359800   -2.901600   -2.158700
H      -4.436900   -0.509700    3.169800
H      -0.560900    2.395700    3.705600
H       0.956300    1.653800    1.845900
N      -0.359600    0.195000    1.203000
N      -0.898400   -1.804500   -0.500500
S       3.328600    0.464100    0.833100
O       3.373200    1.461900    1.900900
O       3.340600   -0.968400    1.144800
C       4.761800    0.802600   -0.294500
F       5.879200    0.593800    0.385900
F       4.712300   -0.010600   -1.331900
F       4.716600    2.058600   -0.701000
O       2.146200    0.809700   -0.155200
Cl      1.810000   -1.514500   -2.125800
S      -2.741100    1.164300   -1.546400
O      -3.323600    1.490100   -2.850300
O      -3.551600    0.305000   -0.639700
C      -2.699300    2.765200   -0.619800
F      -3.920400    3.268400   -0.460500
F      -2.182000    2.558600    0.613000
F      -1.940600    3.670400   -1.227200
O      -1.288100    0.793200   -1.552000
C       0.708600   -2.307900    2.985700
H       1.596800   -1.800700    2.585600
H       0.158500   -2.795400    2.167300
H       1.024000   -3.074800    3.703800
H       0.052300   -1.586500    3.493500
45
B for conformation search_4
Au      0.684400   -0.805100   -0.818000
C      -3.207500   -1.466200   -2.565000
C      -3.931600   -1.865400   -1.465800
C      -3.299300   -1.963200   -0.207400
C      -1.933000   -1.663000   -0.154600
C      -1.842300   -1.165500   -2.432500
C      -3.977800   -2.291500    1.015600
C      -1.247700   -1.655600    1.096500
C      -1.934000   -1.931800    2.284000
C      -3.326800   -2.273000    2.208300
C      -1.200200   -1.807400    3.485000
H      -1.696400   -1.997300    4.437800
C       0.122400   -1.422400    3.447700
C       0.740800   -1.161800    2.210800
H      -5.042200   -2.520200    0.967700
H      -3.673500   -1.344700   -3.540600
H      -4.998000   -2.078500   -1.547900
H      -1.235900   -0.817900   -3.267600
H      -3.858900   -2.487200    3.135000
H       0.703200   -1.296600    4.359300
H       1.774200   -0.826900    2.128100
N       0.063400   -1.298800    1.084400
N      -1.228300   -1.295600   -1.265300
Cl      1.297100   -0.464200   -2.971700
S       3.120000    0.862100    0.173000
O       2.289100    1.424000    1.238500
O       2.581100   -0.578400   -0.224800
C       4.650000    0.213500    1.000500
F       4.299800   -0.592500    2.003500
F       5.402900   -0.454800    0.146300
F       5.330200    1.238300    1.488600
O       3.536300    1.646600   -0.976700
S      -2.414600    1.353500    0.294200
O      -3.233600    0.678100    1.331200
O      -0.943000    1.157300    0.469800
C      -2.654200    3.157000    0.617900
F      -2.271800    3.459500    1.856600
F      -1.943000    3.887100   -0.236900
F      -3.940100    3.479300    0.481700
O      -2.881700    1.162700   -1.103900
C       0.436300    2.825900   -1.854600
H       1.234200    2.491400   -2.529600
H       0.270400    3.903700   -1.984300
H      -0.502800    2.293200   -2.063600
H       0.721400    2.633700   -0.811500
45
INT C
Au     -0.380800   -0.783300    0.394800
C       0.086800    2.072900    3.612300
C       0.533000    3.180200    2.925900
C       0.694700    3.118600    1.524800
C       0.379700    1.905600    0.897200
C      -0.200500    0.886300    2.915200
C       1.164100    4.208500    0.712800
C       0.519200    1.767100   -0.511100
C       0.980300    2.832700   -1.289100
C       1.303200    4.069400   -0.632700
C       1.107600    2.604400   -2.676800
H       1.473200    3.404100   -3.322100
C       0.772300    1.377700   -3.200500
C       0.313500    0.356900   -2.349300
H       1.411300    5.149500    1.204400
H      -0.048300    2.086900    4.692000
H       0.766000    4.106200    3.453700
H      -0.546600   -0.015600    3.416800
H       1.667500    4.897600   -1.241000
H       0.862000    1.167500   -4.263900
H       0.033100   -0.622900   -2.725700
N       0.192800    0.566600   -1.051400
N      -0.053100    0.824400    1.602900
Cl     -0.941600   -2.154200    2.121300
S      -3.217100    0.470000   -1.093300
O      -4.016800    1.405600   -1.885000
O      -2.399700   -0.526000   -1.866400
C      -4.416500   -0.645500   -0.234600
F      -5.224200   -1.244200   -1.102100
F      -3.729900   -1.597000    0.423100
F      -5.150100    0.021400    0.649100
O      -2.448700    1.043800    0.056000
C      -0.513200   -2.684800   -0.945300
H       0.573700   -2.487000   -0.836600
H      -0.655600   -2.792000   -2.032900
H      -0.829400   -3.559500   -0.373900
H      -1.352400   -1.901500   -0.862600
S       2.981000   -0.570000   -0.530700
O       3.281900    0.721700   -1.181800
O       2.334000   -0.456200    0.814800
C       4.624800   -1.327100   -0.158900
F       4.462900   -2.516600    0.413800
F       5.323100   -1.483400   -1.279700
F       5.313300   -0.544900    0.668300
O       2.309700   -1.579200   -1.403100
45
TS D
Au     -0.390900   -0.744800    0.445100
C       0.220900    2.219500    3.569200
C       0.684300    3.288800    2.835800
C       0.815200    3.174400    1.434500
C       0.452400    1.949800    0.855500
C      -0.116000    1.020300    2.916800
C       1.302200    4.222600    0.579700
C       0.566700    1.758700   -0.551500
C       1.047900    2.785400   -1.370300
C       1.415400    4.034100   -0.762000
C       1.153800    2.510900   -2.751200
H       1.533000    3.280500   -3.424500
C       0.783900    1.276900   -3.232000
C       0.310900    0.296700   -2.342600
H       1.585500    5.171600    1.035200
H       0.110400    2.274500    4.650400
H       0.956100    4.225000    3.325800
H      -0.478300    0.145400    3.454600
H       1.794200    4.829700   -1.404000
H       0.859300    1.029500   -4.288500
H       0.010400   -0.689400   -2.686300
N       0.203000    0.549700   -1.050600
N      -0.000000    0.907300    1.604900
Cl     -0.996800   -2.029600    2.222700
S      -3.231900    0.389100   -1.138100
O      -3.962200    1.251100   -2.065800
O      -2.430800   -0.719200   -1.786900
C      -4.496100   -0.592300   -0.213300
F      -5.283500   -1.260800   -1.046800
F      -3.866000   -1.476000    0.573700
F      -5.243000    0.194600    0.552000
O      -2.466400    1.049500   -0.040700
C      -0.579900   -2.608200   -0.796000
H       0.524500   -2.558300   -0.777200
H      -0.829700   -2.730300   -1.866400
H      -1.002400   -3.402900   -0.180100
H      -1.377500   -1.704000   -0.866000
S       2.968800   -0.645000   -0.545300
O       3.291400    0.624600   -1.229500
O       2.336800   -0.484200    0.802300
C       4.600300   -1.425300   -0.166500
F       4.419600   -2.597000    0.436700
F       5.287700   -1.623200   -1.287600
F       5.310600   -0.637000    0.636400
O       2.272700   -1.660800   -1.389600
45
INT E
Au      0.234600   -0.852100   -0.347700
C      -0.109800    2.461700   -3.399800
C      -0.623200    3.476700   -2.624000
C      -0.840200    3.265400   -1.244000
C      -0.511000    1.998500   -0.730200
C       0.188300    1.224600   -2.797100
C      -1.380600    4.263500   -0.363700
C      -0.719900    1.713800    0.665300
C      -1.252500    2.705900    1.503300
C      -1.577300    3.992300    0.952300
C      -1.474500    2.373100    2.855600
H      -1.903100    3.118700    3.526600
C      -1.166700    1.112100    3.306100
C      -0.642400    0.172500    2.405500
H      -1.637400    5.239000   -0.777800
H       0.064200    2.594000   -4.466300
H      -0.870500    4.445300   -3.061500
H       0.591200    0.384300   -3.365900
H      -1.999000    4.744900    1.619200
H      -1.344200    0.811400    4.336300
H      -0.422100   -0.845500    2.719200
N      -0.412100    0.472600    1.137000
N      -0.008300    1.013100   -1.510400
Cl      1.202300   -2.095200   -2.040000
C       0.349000   -2.444900    0.891000
H      -0.677900   -2.529400    1.273800
H       1.096600   -2.179800    1.651100
H       0.653500   -3.325700    0.318500
S       3.474600   -0.220000    0.403900
O       2.842300   -0.253500    1.718100
O       3.636900   -1.704100   -0.175300
C       5.280900    0.098800    0.675500
F       5.778000   -0.818400    1.484200
F       5.911900    0.070100   -0.484000
F       5.403600    1.296500    1.223900
O       3.005400    0.688800   -0.639900
H       3.000700   -1.833500   -0.931900
S      -3.201100   -0.596200    0.466500
O      -3.512700    0.725600    1.055400
O      -2.436300   -0.535000   -0.818100
C      -4.838100   -1.282400   -0.049200
F      -5.412500   -0.486200   -0.949700
F      -4.687900   -2.490500   -0.587700
F      -5.649800   -1.385400    1.001800
O      -2.677300   -1.608900    1.424500
36
INT F
Au     -0.319600   -1.163300   -0.767400
C       2.754800   -2.100600    2.416100
C       3.608900   -1.029100    2.280300
C       3.373600   -0.065600    1.273800
C       2.255500   -0.264100    0.444800
C       1.658700   -2.215700    1.539900
C       4.197700    1.095400    1.079800
C       1.940600    0.697400   -0.581900
C       2.750000    1.834500   -0.734100
C       3.895600    2.005500    0.118400
C       2.374200    2.781500   -1.713400
H       2.976200    3.681800   -1.846000
C       1.245200    2.569200   -2.466300
C       0.488400    1.403900   -2.251000
H       5.061100    1.236200    1.730800
H       2.904500   -2.852300    3.189200
H       4.463600   -0.906600    2.947800
H       0.939800   -3.035400    1.608700
H       4.510700    2.895400   -0.019100
H       0.905800    3.289400   -3.207800
H      -0.429900    1.223500   -2.805200
N       0.841900    0.491600   -1.362200
N       1.432400   -1.329200    0.588500
Cl     -1.354700   -3.070400   -0.080200
C      -1.817000   -0.813500   -2.071500
H      -2.141300    0.203300   -1.809200
H      -1.374300   -0.888300   -3.074700
H      -2.607400   -1.555400   -1.931700
S      -1.362600    1.935600    0.803500
O      -1.291600    3.187500    1.565400
O      -1.564700    2.068600   -0.671400
C      -2.938600    1.122600    1.331700
F      -3.991600    1.891200    1.063100
F      -3.093600   -0.036900    0.669100
F      -2.930000    0.853500    2.634500
O      -0.348800    0.893800    1.164600
36
INT F for conformation search_2
Au      0.802100   -1.362600   -0.060800
Cl      0.671100   -3.482400    0.739200
C       2.412500   -1.875400   -1.142200
H       2.033000   -2.252500   -2.100400
H       2.965700   -0.936800   -1.263400
H       2.981100   -2.641900   -0.608700
S       1.196200    1.676400    0.292900
O       0.990800    0.591800   -0.799200
O       0.001300    2.496300    0.503000
C       2.421400    2.733000   -0.603900
F       1.886500    3.220100   -1.714800
F       2.792200    3.737900    0.178800
F       3.491100    2.008700   -0.916800
O       1.910500    1.127200    1.456700
C      -1.273500    0.325500    3.461400
C      -2.360600    1.029700    2.998200
C      -2.728600    0.935600    1.640900
C      -1.950600    0.115500    0.795400
C      -0.541200   -0.446900    2.547800
C      -3.847400    1.663700    1.109200
C      -2.323000   -0.014900   -0.604200
C      -3.429800    0.720500   -1.086700
C      -4.179500    1.568100   -0.201600
C      -3.763700    0.576800   -2.450300
H      -4.609400    1.135500   -2.855700
C      -3.019600   -0.265500   -3.243800
C      -1.943800   -0.961800   -2.657100
H      -4.416900    2.301100    1.786900
H      -0.956700    0.374000    4.501400
H      -2.944600    1.666000    3.665400
H       0.350200   -0.991400    2.863900
H      -5.023800    2.127000   -0.607700
H      -3.246600   -0.402000   -4.300400
H      -1.336600   -1.643300   -3.258300
N      -1.605400   -0.846100   -1.388000
N      -0.864600   -0.548000    1.265400
36
INT F for conformation search_3
Au      1.286700   -1.059800    0.405700
C       2.515800    2.011100   -2.676700
C       1.867200    3.131600   -2.207800
C       1.124300    3.063600   -1.007800
C       1.092600    1.825100   -0.342400
C       2.429100    0.813400   -1.941400
C       0.400300    4.176800   -0.459700
C       0.323800    1.679400    0.867200
C      -0.383700    2.780900    1.374600
C      -0.320600    4.038500    0.682700
C      -1.164600    2.583700    2.532100
H      -1.737500    3.417600    2.939700
C      -1.218000    1.339500    3.112600
C      -0.490100    0.285800    2.538700
H       0.432100    5.129900   -0.988600
H       3.086500    2.030900   -3.603600
H       1.910600    4.074100   -2.756300
H       2.913600   -0.109000   -2.269500
H      -0.883900    4.878100    1.091000
H      -1.835500    1.140100    3.985900
H      -0.548500   -0.723100    2.942700
N       0.276000    0.458200    1.471800
N       1.747600    0.737300   -0.813700
Cl      2.557300   -2.519800   -0.793000
C       0.713600   -2.558200    1.627400
H       1.093300   -2.304000    2.626900
H      -0.383000   -2.528100    1.552500
H       1.136100   -3.503300    1.276700
S      -2.160600   -0.334100   -0.215300
O      -2.140900   -1.352200    0.872200
O      -2.551700    1.029300    0.210600
C      -3.534900   -0.896000   -1.316600
F      -4.692800   -0.886300   -0.657600
F      -3.644000   -0.089100   -2.371400
F      -3.307100   -2.132900   -1.752600
O      -0.962300   -0.382100   -1.106800
36
INT F for conformation search_4
Au     -0.976900   -1.047200    0.607700
C       2.094400    0.842300    3.098100
C       3.224500    0.721800    2.320000
C       3.141600    0.087200    1.065300
C       1.891000   -0.418800    0.674400
C       0.886600    0.297600    2.638300
C       4.253600   -0.003900    0.157000
C       1.726400   -0.950800   -0.655400
C       2.820500   -0.994900   -1.535600
C       4.103600   -0.525200   -1.086900
C       2.575600   -1.471000   -2.841700
H       3.398500   -1.517600   -3.557000
C       1.301700   -1.851300   -3.206000
C       0.265400   -1.763900   -2.259400
H       5.219200    0.381300    0.486300
H       2.111500    1.361900    4.054100
H       4.177400    1.139200    2.648800
H      -0.032900    0.397400    3.212200
H       4.945900   -0.572900   -1.777700
H       1.081000   -2.207100   -4.210900
H      -0.765900   -2.037800   -2.492900
N       0.485100   -1.336700   -1.028000
N       0.803200   -0.347800    1.485200
C      -2.131000   -0.742200    2.233500
H      -1.629100   -1.254000    3.066400
H      -2.138600    0.350800    2.331500
H      -3.129900   -1.152400    2.064200
Cl     -2.754200   -1.981100   -0.466500
S      -0.240800    2.549700    0.005600
O      -0.177300    4.009100    0.141300
O       1.023600    1.857200   -0.372300
C      -1.296400    2.250900   -1.487600
F      -0.763100    2.800600   -2.576900
F      -1.403200    0.923300   -1.714500
F      -2.525000    2.731900   -1.326500
O      -1.011900    1.826700    1.066600
39
INT G_1
Au      1.173100   -1.315200   -0.113400
C       5.724300    0.063300    0.502200
C       5.587800    1.432400    0.450800
C       4.314400    2.003200    0.231100
C       3.226500    1.117800    0.071200
C       4.576100   -0.735100    0.330500
C       4.099600    3.421200    0.166300
C       1.895300    1.651500   -0.159800
C       1.723900    3.049300   -0.220600
C       2.856300    3.919300   -0.050600
C       0.423700    3.556800   -0.441300
H       0.271500    4.637200   -0.474000
C      -0.627100    2.688100   -0.604400
C      -0.369800    1.307400   -0.546000
H       4.954600    4.086700    0.294200
H       6.692900   -0.405700    0.670200
H       6.450800    2.089000    0.577900
H       4.627700   -1.826700    0.364500
H       2.686300    4.995600   -0.100100
H      -1.659500    3.007700   -0.737100
H      -1.191200    0.607300   -0.706100
N       0.837300    0.801100   -0.320500
N       3.379500   -0.221000    0.121400
Cl      1.709500   -3.530400    0.131500
C      -1.051300   -1.984000   -0.262000
H      -1.317100   -1.292700    0.540500
H      -0.839100   -3.027200   -0.048100
H      -1.083200   -1.652000   -1.299700
S      -3.698700    0.613800    0.262800
O      -3.317400    2.012600    0.520200
O      -3.316700    0.107100   -1.101900
C      -5.545100    0.598800    0.193600
F      -5.982400    1.420700   -0.753900
F      -5.960700   -0.638000   -0.086300
F      -6.061100    0.969600    1.358800
O      -3.381400   -0.373200    1.334900
O      -2.993900   -2.455800   -0.416600
H      -3.299100   -2.142600    0.460200
H      -3.263200   -1.672500   -0.954900
36
TS G_2
Au      0.666100   -1.275200   -0.088600
Cl      0.776100   -3.550900    0.113000
C       5.402500   -0.675800    0.422100
C       5.499800    0.696400    0.370300
C       4.336500    1.475200    0.179000
C       3.110300    0.787100    0.050200
C       4.131400   -1.268100    0.279300
C       4.365100    2.909100    0.110300
C       1.884200    1.540400   -0.148300
C       1.953400    2.947500   -0.220600
C       3.221000    3.612400   -0.083400
C       0.755600    3.667200   -0.430800
H       0.790500    4.756500   -0.488800
C      -0.428300    2.983800   -0.563800
C      -0.416400    1.581300   -0.474100
H       5.324200    3.418200    0.213800
H       6.280500   -1.303200    0.568700
H       6.464600    1.196000    0.474700
H       3.999600   -2.352700    0.312400
H       3.237400    4.701500   -0.140300
H      -1.381300    3.481800   -0.735900
H      -1.357500    1.042100   -0.591400
N       0.693500    0.882000   -0.266900
N       3.033900   -0.558800    0.099500
C      -1.615500   -1.428700   -0.145100
H      -1.654500   -0.782500    0.729900
H      -1.638400   -1.008400   -1.149800
H      -1.716500   -2.502600   -0.012000
S      -4.179300    0.024600   -0.626500
O      -5.568000   -0.014000   -1.073100
O      -3.630100   -1.314200   -0.160700
C      -4.187800    0.985800    0.958000
F      -4.970500    0.432000    1.871000
F      -2.931800    1.031800    1.453800
F      -4.581200    2.238200    0.747600
O      -3.190500    0.778400   -1.438600
24
INT H
Au     -1.602100   -0.134800    0.000000
Cl     -3.696000    0.779300   -0.000100
C       2.066800    3.472200    0.000000
C       3.190100    2.677200    0.000000
C       3.047300    1.273300    0.000000
C       1.732900    0.750000    0.000000
C       0.803300    2.846600    0.000000
C       4.181900    0.392800   -0.000000
C       1.546700   -0.697200    0.000000
C       2.692800   -1.528500    0.000000
C       4.010300   -0.951500   -0.000000
C       2.510000   -2.925300    0.000000
H       3.384600   -3.578200    0.000000
C       1.234900   -3.441300    0.000000
C       0.153200   -2.549200    0.000000
H       5.182000    0.829500   -0.000000
H       2.138600    4.559300    0.000000
H       4.191800    3.111700    0.000000
H      -0.113400    3.441800    0.000000
H       4.867100   -1.626700   -0.000000
H       1.046800   -4.513600    0.000000
H      -0.871400   -2.921600    0.000000
N       0.292900   -1.225600    0.000000
N       0.642900    1.538100    0.000000
30
INT I
Au      1.625100   -0.027600   -0.030200
C       3.379700   -0.951500    0.222900
H       3.724300   -0.744400    1.242200
H       3.202600   -2.026000    0.089500
H       4.047700   -0.543200   -0.542600
Cl      0.830600   -0.935500    1.956100
O       2.374700    0.909800   -1.609300
H       1.884600    0.567600   -2.371700
C      -0.982900    3.521600   -0.045700
C      -2.273500    3.112000    0.202500
C      -2.594000    1.739200    0.146600
C      -1.557400    0.829400   -0.159300
C      -0.005700    2.541900   -0.292000
C      -3.924500    1.253700    0.394900
C      -1.873100   -0.581000   -0.327900
C      -3.189400   -1.018000   -0.056600
C      -4.203900   -0.071500    0.320300
C      -3.460300   -2.395400   -0.200900
H      -4.463000   -2.771200    0.012600
C      -2.455000   -3.238700   -0.614600
C      -1.190100   -2.685800   -0.902700
H      -4.700100    1.976900    0.652200
H      -0.703200    4.574000   -0.031400
H      -3.058900    3.834200    0.434300
H       1.039800    2.802800   -0.474100
H      -5.210300   -0.442500    0.522400
H      -2.622300   -4.308700   -0.734000
H      -0.379400   -3.327900   -1.256900
N      -0.904000   -1.405600   -0.774100
N      -0.279200    1.245800   -0.319900
5
CH4 
C       0.000000    0.000000    0.000000
H       0.633400    0.633400    0.633400
H      -0.633400   -0.633400    0.633400
H      -0.633400    0.633400   -0.633400
H       0.633400   -0.633400   -0.633400
6
CH3OH 
C       0.656700   -0.019700    0.000000
H       1.084300    0.992200   -0.001100
H       1.032300   -0.545300    0.896700
H       1.032100   -0.547200   -0.895600
O      -0.745100    0.122700    0.000000
H      -1.128100   -0.762800    0.000000
3
H2O 
O      -0.000000    0.000000    0.120200
H      -0.000000   -0.755100   -0.480900
H       0.000000    0.755100   -0.480900
9
HOTf 
S      -0.852600   -0.137700    0.091400
O      -1.243400    0.341100    1.409100
O      -1.229100   -1.418100   -0.467900
C       0.994600   -0.001800   -0.000700
F       1.526200   -0.758000    0.943100
F       1.417500   -0.396200   -1.186900
F       1.337200    1.265800    0.196900
O      -1.216400    0.998900   -1.005400
H      -1.342900    1.836000   -0.522600

















