#! /bin/sh $ADFBIN/adf << eor title CN atoms N -1.3 0.0 0.0 C 0.0 0.0 0.0 end Basis Type DZ Core None End charge -1 XC LDA Xonly End BeckeGrid quality good End AnalyticalFreq End End input eor mv TAPE21 CN.t21 rm -f logfile