%mem=200mb #bb95/gen scf=tight IOp(3/76=0580004200) t 0, 1 C -0.047746 1.150109 0.000000 S -0.047746 -0.663637 0.000000 H 1.278061 -0.829659 0.000000 H -1.091202 1.456430 0.000000 H 0.431778 1.545383 0.891004 H 0.431778 1.545383 -0.891004 @/homes/r30/zhaoy/multilevel3.1/basis/mg3s.gbs