! Do restricted Hartree Fock, calculate energy for just this geometry ! coordinates are cartesian in form in manual, but only symmetry unique ! atoms are specified. Distances are in BOHR not Angs. $CONTRL SCFTYP=RHF RUNTYP=ENERGY COORD=UNIQUE UNITS=BOHR NZVAR=0 $END ! Timelimit=200 minutes ! $SYSTEM TIMLIM=200 MEMORY=100000 $END ! In finding minimum largest component of gradient must be less than ! OPTOL and RMS gradient must be less than 1/3 OPTOL $STATPT OPTTOL=1.0E-5 $END !Use the 6-31G** (with d polarization funcs on F and P funcs on H (1 set each)) !Use Pople's exponents $BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 NPFUNC=1 POLAR=POPLE $END ! Entry of Data: Symmetry type CNV 4 means a linear diatomic ! which can be ASYMMETRIC. DNH 4 cannot be used for HF ! FOR LINEAR MOLECULES USE DNH 4 or CNV 4. ! ! one blank lines after the symmetry ! Then comes the atom entry ! atom name charge xcoord ycoord zcoord ! $DATA N2 (this is the title card) CNV 4 N 7.0 .0000000000 .0000000000 0 N 7.0 .0000000000 .0000000000 2.074 $END