#!/bin/bash
#PBS -l nodes={{ nodes }}
#PBS -l walltime={{ time }}
#PBS -j oe
#PBS -o {{ name }}.out
#PBS -V

name={{ name }}
base=$HOME{% if internal %}/chemtools{% endif %}
temp=$PBS_O_WORKDIR

cp $base/$name.gjf $temp
cd $temp

gaussian=`which g09`
formchk=`which formchk`

/usr/bin/time $gaussian < $name.gjf > $name.log
$formchk $name.chk $name.fchk

mkdir -p $base/done/
mv $name.* $base/done/