TITLE Si-O - -> get b(r) BASIS TZ2P ANGSTROM VARIABLES R 2.058 END ATOMS Si 14 0.0 0.0 0.0 Cl 17 0.0 0.0 R END UHF MULTIPLICITY 2 START CONVERGE 6 DFT KOHNSHAM EM LEBEDEV QUAD 1 VFOCK OFF functional END OPTIMISE GRADTOL 5 START FINISH 1