%mem=1000MB %chk=water_dimer_321g.chk # opt hf/3-21g geom=connectivity Title Card Required 0 1 O -1.74354250 -0.40590405 0.00000000 H -0.78354250 -0.40590405 0.00000000 H -2.06399708 0.49903178 0.00000000 O -2.69836952 1.78721020 -0.00143643 H -3.61874290 2.00352598 0.16505779 H -2.20385910 2.59390437 -0.16362137 1 2 1.0 3 1.0 2 3 4 5 1.0 6 1.0 5 6