***, Allene geometry optimization using natural internal coordinates basis=sto-3g rcc=1.32 ang rch=1.08 ang acc=120 degree symmetry,nosym Geometry={C1; !Z-matrix input C2,c1,rcc Q1,c1,rcc,c2,45 C3,c2,rcc,c1,180,q1,0 h1,c1,rch,c2,acc,q1,0 h2,c1,rch,c2,acc,h1,180 h3,c3,rch,c2,acc,h1,90 h4,c3,rch,c2,acc,h2,90} hf; optg !default optimization using model hessian coord,bmat !use natural internal coordinates optg,coord=bmat !same as above