$CONTRL SCFTYP=RHF RUNTYP=OPTIMIZE COORD=ZMT UNITS=BOHR $END $STATPT OPTTOL=1.0E-5 $END $BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 NPFUNC=1 $END $DATA H2O (this is the title card) CNV 2 X O 1 1.0 H 2 rOH 1 aHOH H 2 rOH 1 aHOH 3 180. rOH = 1.809 aHOH = 52.26 $END