#!/bin/sh $ADFBIN/adf << eor title Propene ATOMS C 0.867000 1.441800 3.000000 C 0.849400 2.777300 3.000000 C 2.115500 0.591200 3.000000 H -0.088300 0.909000 3.000000 H -0.085900 3.336500 3.000000 H 1.772400 3.363200 3.000000 H 2.737100 0.793300 2.115200 H 1.876900 -0.479100 3.000000 H 2.737100 0.793300 3.884800 END basis type DZP core None end symmetry nosym allpoints BeckeGrid quality good End XC Model SAOP END noprint sfo aoresponse scf converge 1d-5 iterations 25 frequency 1 0.2 Hartree ALDA giao magoptrot lifetime 0.007 end end input eor