TITLE acetaldehyde, MP2/6-31G* geometry PWFTOL 0.000000000001 ANGSTROM ATOMS O 8 1.218055 .361240 .000000 LIBRARY OscG2ae END C 6 .000000 .464133 .000000 LIBRARY CscG2ae END H 1 -.477241 1.465295 .000000 LIBRARY HscG2ae END C 6 -.948102 -.700138 .000000 LIBRARY CscG2ae END H 1 -.385946 -1.634236 .000000 LIBRARY HscG2ae END H 1 -1.596321 -.652475 .880946 LIBRARY HscG2ae END H 1 -1.596321 -.652475 -.880946 LIBRARY HscG2ae END END MULTIPLICITY 1 DFT KOHNSHAM EM LEBEDEV VFOCK OFF MOBASIS OFF functional QUAD 1 END START FINISH