basis=cc-pVDZ mem=220000MB calc=CCSD(T) verbosity=3 mult=1 charge=0 scftype=rhf scfmaxit=1000 geom=xyz 3 COMMENT LINE O 0.000000 0.000000 0.117790 H 0.000000 0.755453 -0.471161 H 0.000000 -0.755453 -0.471161