TITLE t-butanol, MP2/6-31G* geometry PWFTOL 0.000000000001 ANGSTROM ATOMS C 6 0.000000 0.000000 0.000000 LIBRARY CscG2ae END O 8 0.000000 0.000000 1.437948 LIBRARY OscG2ae END C 6 1.470132 0.000000 -0.379784 LIBRARY CscG2ae END C 6 -0.695817 -1.256431 -0.509670 LIBRARY CscG2ae END C 6 -0.695817 1.256431 -0.509670 LIBRARY CscG2ae END H 1 -0.931664 0.000000 1.721318 LIBRARY HscG2ae END H 1 1.590282 0.000000 -1.466717 LIBRARY HscG2ae END H 1 1.960252 -0.886222 0.030925 LIBRARY HscG2ae END H 1 1.960252 0.886222 0.030925 LIBRARY HscG2ae END H 1 -0.668900 -1.311039 -1.602162 LIBRARY HscG2ae END H 1 -1.746654 -1.266495 -0.198423 LIBRARY HscG2ae END H 1 -0.206956 -2.143505 -0.099142 LIBRARY HscG2ae END H 1 -0.668900 1.311039 -1.602162 LIBRARY HscG2ae END H 1 -1.746654 1.266495 -0.198423 LIBRARY HscG2ae END H 1 -0.206956 2.143505 -0.099142 LIBRARY HscG2ae END END DFT KOHNSHAM EM LEBEDEV VFOCK OFF MOBASIS OFF functional QUAD 1 END START FINISH