TITLE C3H4_p_twisted, MP2/6-31G* geometry CHARGE +1 PWFTOL 0.000000000001 ANGSTROM ATOMS C 6 0.000000 0.000000 0.000000 LIBRARY CscG2ae END C 6 1.311696 0.000000 0.000000 LIBRARY CscG2ae END C 6 -1.311696 0.000000 0.000000 LIBRARY CscG2ae END H 1 1.874805 0.403033 0.844260 LIBRARY HscG2ae END H 1 1.874864 -0.403017 -0.844225 LIBRARY HscG2ae END H 1 -1.874805 -0.403033 0.844260 LIBRARY HscG2ae END H 1 -1.874864 0.403017 -0.844225 LIBRARY HscG2ae END END MULTIPLICITY 2 UHF DFT KOHNSHAM EM LEBEDEV VFOCK OFF MOBASIS OFF functional QUAD 1 END START FINISH