TITLE OH -> data for net CHARGE +1 BASIS TZ2P ANGSTROM VARIABLES R 1.210 END ATOMS B 5 0.0 0.0 0.0 H 1 0.0 0.0 R END MULTIPLICITY 2 UHF CONVERGE 6 DFT KOHNSHAM EM LEBEDEV QUAD 1 VFOCK OFF MOBASIS OFF functional END OPTIMISE GRADTOL 5 START FINISH