%chk=PG_BH3_optimisation_631.chk # opt b3lyp/gen geom=connectivity pseudo=read gfinput BH3 optimisation 0 1 B 0.00000000 0.00002700 0.00000000 Br -1.92513258 0.61179864 0.00000000 Br 1.49262796 1.36107871 0.00000000 Br 0.43250087 -1.97312859 0.00000000 1 2 1.0 3 1.0 4 1.0 2 3 4 B 0 6-31G(d,p) **** Br 0 LanL2DZ