TITLE CH3CHO_p, MP2/6-31G* geometry CHARGE +1 PWFTOL 0.000000000001 ANGSTROM ATOMS O 8 1.208367 0.322398 0.000000 LIBRARY OscG2ae END C 6 0.000000 0.464293 0.000000 LIBRARY CscG2ae END H 1 -0.340384 1.519090 0.000000 LIBRARY HscG2ae END C 6 -0.953270 -0.684826 0.000000 LIBRARY CscG2ae END H 1 -0.432973 -1.640732 0.000000 LIBRARY HscG2ae END H 1 -1.586978 -0.567172 0.887452 LIBRARY HscG2ae END H 1 -1.586978 -0.567172 -0.887452 LIBRARY HscG2ae END END MULTIPLICITY 2 UHF DFT KOHNSHAM EM LEBEDEV VFOCK OFF MOBASIS OFF functional QUAD 1 END START FINISH