96
 4-Ph-2-cPr (TS)
C       2.616600   -0.585900   -0.342100
C       1.981500   -1.847900   -0.696800
H       2.632800    0.517700    1.619300
C       1.298900   -2.386100    0.478000
C       1.560000   -1.441100    1.551200
C       2.278900   -0.325000    1.028000
C      -1.770500   -1.821700   -1.266400
C      -2.421400   -0.567700   -1.074200
C      -2.653700   -0.364100    0.325800
C      -2.044800   -1.492200    1.017500
C      -1.468500   -2.404000    0.031400
C       3.445800    0.121600   -1.278900
H       4.233800    0.049700   -3.279900
C       3.578500   -0.439300   -2.552300
H       3.111200   -2.062700   -3.918300
C       2.940200   -1.657400   -2.916400
H       1.725300   -3.327500   -2.299400
C       2.149200   -2.360900   -2.019500
H      -1.802700   -2.459700    2.973800
C      -2.163600   -1.578000    2.440700
H      -2.959300   -0.649500    4.206300
C      -2.832100   -0.574000    3.122000
H      -3.985200    1.263200    3.018500
C      -3.417200    0.528700    2.439200
C      -3.370600    0.656400    1.050800
H      -2.772300    0.081100   -1.875200
Si     -0.106100   -3.687200    0.438800
C      -0.350200   -4.608100    2.075200
H       0.447700   -5.369400    2.163200
H      -1.319600   -5.140400    2.057100
H      -0.310800   -3.985600    2.982200
C       0.102700   -5.044000   -0.865400
H       0.124600   -4.706000   -1.912800
H      -0.742600   -5.750700   -0.764700
H       1.033400   -5.605900   -0.661700
C       1.249100   -1.619300    3.002900
C       2.301300   -2.279000    3.895000
C       1.965900   -0.818900    4.076100
H       0.218100   -1.888100    3.240400
H       3.262900   -2.522000    3.432400
H       1.952200   -3.000000    4.640500
H       1.381700   -0.523300    4.952500
H       2.723600   -0.090400    3.772600
C      -1.499600   -2.428200   -2.603800
C      -2.623800   -3.191100   -3.308500
C      -2.127100   -1.884200   -3.875200
H      -0.506600   -2.867300   -2.728900
H      -3.603200   -3.192100   -2.820200
H      -2.359400   -4.123500   -3.816500
H      -1.516300   -1.909000   -4.782500
H      -2.795400   -1.020500   -3.805800
C       4.157000    1.378300   -0.919500
C       4.154800    2.476900   -1.809200
C       4.881300    1.494700    0.288800
C       4.839200    3.658200   -1.493200
H       3.601200    2.405600   -2.751900
C       5.571400    2.674000    0.598800
H       4.941300    0.638700    0.968400
C       5.547600    3.762300   -0.286800
H       4.820500    4.499400   -2.193500
H       6.142300    2.738000    1.530600
H       6.086700    4.682700   -0.042400
C      -4.076000    1.772600    0.365900
C      -4.012000    3.085400    0.888000
C      -4.863000    1.550000   -0.787600
C      -4.696100    4.140300    0.270000
H      -3.411100    3.280300    1.783200
C      -5.551700    2.605200   -1.400300
H      -4.975500    0.533900   -1.178400
C      -5.465600    3.905200   -0.879300
H      -4.628800    5.149500    0.688800
H      -6.170700    2.407900   -2.281400
H      -6.003200    4.728100   -1.360300
C      -0.200000    1.800000    0.721100
C       0.151600    1.896900   -1.474800
H       1.095400    2.395400   -1.221800
C       0.269100    0.648600   -2.168200
H      -0.546800    0.375000   -2.847400
H       1.271300    0.351000   -2.501100
Zr     -0.034300   -0.394400   -0.110900
C       0.783600    2.806000    1.357700
H       1.817000    2.493600    1.115400
C       0.623700    2.774800    2.896100
H       1.344700    3.464900    3.369800
H      -0.393700    3.090800    3.192200
H       0.798200    1.762700    3.302800
H      -1.227300    2.201500    0.705100
C      -1.009000    2.814600   -1.807000
H      -1.160200    3.623300   -1.078500
H      -0.778200    3.281200   -2.784300
H      -1.953200    2.257600   -1.916200
C       0.600300    4.251700    0.855700
H       0.821400    4.363200   -0.218800
H      -0.429100    4.611600    1.040000
H       1.290800    4.918300    1.401100
H      -0.260800    0.920000    1.475000
76
  4-Ph-2-cPr (ZrCl2)
C       2.661600   -0.262900   -0.239500
C       2.037400   -1.451800   -0.802800
H       2.638700    0.540500    1.855200
C       1.377700   -2.188500    0.273400
C       1.629100   -1.427600    1.485500
C       2.336600   -0.236100    1.153300
C      -1.629100   -1.427500   -1.485600
C      -2.336600   -0.236100   -1.153300
C      -2.661600   -0.262800    0.239500
C      -2.037400   -1.451800    0.802800
C      -1.377700   -2.188500   -0.273400
C       3.433600    0.629900   -1.056800
H       4.131100    0.974900   -3.058100
C       3.532600    0.324300   -2.412300
H       3.054900   -1.031500   -4.041700
C       2.919500   -0.828300   -2.974600
H       1.756900   -2.608900   -2.648500
C       2.181500   -1.709000   -2.200900
H      -1.756900   -2.608900    2.648500
C      -2.181600   -1.709000    2.200900
H      -3.055000   -1.031500    4.041700
C      -2.919500   -0.828300    2.974600
H      -4.131100    0.974900    3.058100
C      -3.532600    0.324400    2.412300
C      -3.433600    0.629900    1.056700
H      -2.638700    0.540500   -1.855200
Si     -0.000000   -3.474700    0.000000
C      -0.321000   -4.674800    1.441300
H       0.586400   -5.286800    1.604600
H      -1.138400   -5.359600    1.144700
H      -0.600600   -4.225900    2.407100
C       0.320900   -4.674700   -1.441300
H       0.600500   -4.225800   -2.407200
H      -0.586500   -5.286700   -1.604600
H       1.138300   -5.359600   -1.144800
C       1.290000   -1.847900    2.871700
C       2.393200   -1.828600    3.938900
C       1.240700   -0.865900    4.029500
H       0.611200   -2.698800    2.938100
H       3.368300   -1.438600    3.628500
H       2.434100   -2.675400    4.631900
H       0.472400   -1.038300    4.789400
H       1.416500    0.188600    3.799200
C      -1.290000   -1.847900   -2.871700
C      -2.393300   -1.828600   -3.938900
C      -1.240800   -0.865900   -4.029600
H      -0.611100   -2.698700   -2.938100
H      -3.368300   -1.438600   -3.628400
H      -2.434100   -2.675500   -4.631900
H      -0.472400   -1.038300   -4.789500
H      -1.416600    0.188600   -3.799200
C       4.104000    1.830400   -0.491800
C       3.960900    3.085300   -1.123500
C       4.915400    1.746200    0.661500
C       4.608500    4.219600   -0.616400
H       3.311200    3.168400   -2.000300
C       5.566400    2.880700    1.163500
H       5.059600    0.776200    1.148800
C       5.413900    4.122400    0.528000
H       4.475100    5.186400   -1.113200
H       6.201000    2.793000    2.051900
H       5.918800    5.009600    0.924200
C      -4.103900    1.830500    0.491800
C      -3.960800    3.085400    1.123500
C      -4.915400    1.746300   -0.661500
C      -4.608400    4.219700    0.616400
H      -3.311100    3.168400    2.000300
C      -5.566300    2.880800   -1.163500
H      -5.059500    0.776300   -1.148800
C      -5.413800    4.122500   -0.528000
H      -4.474900    5.186500    1.113200
H      -6.200900    2.793100   -2.051900
H      -5.918700    5.009700   -0.924200
Zr     -0.000000   -0.117400    0.000000
Cl     -0.327100    1.487700    1.792000
Cl      0.327100    1.487600   -1.792000