%chk=H:\1styearlab\01503585NH3_OPT.chk # opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine pop=(full,nbo) NH3 optimisation 0 1 N -0.00000000 -0.00000000 -0.13000001 H 0.00000000 -1.22565170 0.30333322 H -1.06144551 0.61282585 0.30333322 H 1.06144551 0.61282585 0.30333322 1 2 1.0 3 1.0 4 1.0 2 3 4