11
Fe(CO)5 D3h //BP86/AE1
Fe     0.000000    0.000000    0.000000
C      0.000000    1.811939    0.000000
C      1.569185   -0.905970    0.000000
C     -1.569185   -0.905970    0.000000
C      0.000000    0.000000    1.814011
C      0.000000    0.000000   -1.814011
O      0.000000    2.977582    0.000000
O      2.578662   -1.488791    0.000000
O     -2.578662   -1.488791    0.000000
O      0.000000    0.000000    2.976843
O      0.000000    0.000000   -2.976843
11
Fe(CO)5 C4v //BP86/AE1
Fe     0.000000    0.000000    0.016784
C      0.000000    0.000000   -1.800475
C      0.000000    1.760109    0.448121
C      0.000000   -1.760109    0.448121
C     -1.760109    0.000000    0.448121
C      1.760109    0.000000    0.448121
O      0.000000    0.000000   -2.964396
O      0.000000    2.890612    0.728961
O      0.000000   -2.890612    0.728961
O     -2.890612    0.000000    0.728961
O      2.890612    0.000000    0.728961
11
Fe(CO)5, IRC #1 (IRC 0.05)
Fe     0.000000    0.000000    0.016497
C      0.000000    0.000000   -1.800677
C      0.000000    1.743535    0.509933
C      0.000000   -1.743535    0.509933
C     -1.774218    0.000000    0.386405
C      1.774218    0.000000    0.386405
O      0.000000    0.000000   -2.964627
O      0.000000    2.864963    0.826377
O      0.000000   -2.864963    0.826377
O     -2.912486    0.000000    0.632129
O      2.912486    0.000000    0.632129
11
Fe(CO)5, IRC #1 (IRC 0.10)
Fe     0.000000    0.000000    0.015702
C      0.000000    0.000000   -1.801232
C      0.000000    1.724436    0.571813
C      0.000000   -1.724436    0.571813
C     -1.786033    0.000000    0.324940
C      1.786033    0.000000    0.324940
O      0.000000    0.000000   -2.965269
O      0.000000    2.835354    0.924356
O      0.000000   -2.835354    0.924356
O     -2.930902    0.000000    0.535661
O      2.930902    0.000000    0.535661
11
Fe(CO)5, IRC #1 (IRC 0.15)
Fe     0.000000    0.000000    0.014313
C      0.000000    0.000000   -1.802210
C      0.000000    1.702650    0.633658
C      0.000000   -1.702650    0.633658
C     -1.795628    0.000000    0.263824
C      1.795628    0.000000    0.263824
O      0.000000    0.000000   -2.966396
O      0.000000    2.801408    1.023116
O      0.000000   -2.801408    1.023116
O     -2.946012    0.000000    0.439541
O      2.946012    0.000000    0.439541
11
Fe(CO)5, IRC #1 (IRC 0.20)
Fe     0.000000    0.000000    0.012323
C      0.000000    0.000000   -1.803604
C      0.000000    1.678042    0.695376
C      0.000000   -1.678042    0.695376
C     -1.803108    0.000000    0.203197
C      1.803108    0.000000    0.203197
O      0.000000    0.000000   -2.967999
O      0.000000    2.762733    1.122826
O      0.000000   -2.762733    1.122826
O     -2.958004    0.000000    0.343569
O      2.958004    0.000000    0.343569
11
Fe(CO)5, IRC #1 (IRC 0.25)
Fe     0.000000    0.000000    0.009686
C      0.000000    0.000000   -1.805448
C      0.000000    1.650474    0.756841
C      0.000000   -1.650474    0.756841
C     -1.808565    0.000000    0.143261
C      1.808565    0.000000    0.143261
O      0.000000    0.000000   -2.970117
O      0.000000    2.718809    1.223776
O      0.000000   -2.718809    1.223776
O     -2.967010    0.000000    0.247510
O      2.967010    0.000000    0.247510
11
Fe(CO)5, IRC #1 (IRC 0.30)
Fe     0.000000    0.000000    0.006341
C      0.000000    0.000000   -1.807716
C      0.000000    1.619873    0.817787
C      0.000000   -1.619873    0.817787
C     -1.812107    0.000000    0.084367
C      1.812107    0.000000    0.084367
O      0.000000    0.000000   -2.972735
O      0.000000    2.668851    1.326589
O      0.000000   -2.668851    1.326589
O     -2.973150    0.000000    0.150752
O      2.973150    0.000000    0.150752
11
Fe(CO)5, IRC #1 (IRC 0.35)
Fe     0.000000    0.000000    0.002387
C      0.000000    0.000000   -1.810253
C      0.000000    1.586763    0.877104
C      0.000000   -1.586763    0.877104
C     -1.813809    0.000000    0.027598
C      1.813809    0.000000    0.027598
O      0.000000    0.000000   -2.975686
O      0.000000    2.612036    1.431834
O      0.000000   -2.612036    1.431834
O     -2.976389    0.000000    0.052449
O      2.976389    0.000000    0.052449
11
Fe(CO)5 D3h //BP86-D3/AE2
Fe     0.000000    0.000000    0.000000
C      0.000000    1.807888    0.000000
C      1.565677   -0.903944    0.000000
C     -1.565677   -0.903944    0.000000
C      0.000000    0.000000    1.808754
C      0.000000    0.000000   -1.808754
O      0.000000    2.964850    0.000000
O      2.567635   -1.482425    0.000000
O     -2.567635   -1.482425    0.000000
O      0.000000    0.000000    2.962728
O      0.000000    0.000000   -2.962728
11
Fe(CO)5 C4v //BP86-D3/AE2
Fe     0.000000    0.000000    0.017647
C      0.000000    0.000000   -1.796324
C      0.000000    1.755730    0.446392
C      0.000000   -1.755730    0.446392
C     -1.755730    0.000000    0.446392
C      1.755730    0.000000    0.446392
O      0.000000    0.000000   -2.951548
O      0.000000    2.877685    0.725565
O      0.000000   -2.877685    0.725565
O     -2.877685    0.000000    0.725565
O      2.877685    0.000000    0.725565
12
Fe(CO)5...Xe Cs //BP86-D3/AE2
Fe     0.678717    1.420380    0.000000
C      0.682641    3.228515    0.000000
C      0.677557    0.522365    1.568482
C      0.677557    0.522365   -1.568482
C     -1.129688    1.420155    0.000000
C      2.487232    1.410198    0.000000
O      0.685130    4.385498    0.000000
O      0.677557   -0.050734    2.573574
O      0.677557   -0.050734   -2.573574
O     -2.283635    1.420074    0.000000
O      3.641242    1.400305    0.000000
Xe    -1.207430   -2.525681    0.000000
12
Fe(CO)5...Xe C4v //BP86-D3/AE2
Fe     0.000000    0.000000   -1.502929
C      0.000000    0.000000   -3.317912
C      0.000000    1.752484   -1.064654
C      0.000000   -1.752484   -1.064654
C     -1.752484    0.000000   -1.064654
C      1.752484    0.000000   -1.064654
O      0.000000    0.000000   -4.473135
O      0.000000    2.870604   -0.770412
O      0.000000   -2.870604   -0.770412
O     -2.870604    0.000000   -0.770412
O      2.870604    0.000000   -0.770412
Xe     0.000000    0.000000    2.684696

