Shell Programming and Scripting

$MYDIR=$(pwd)
DIRS=`ls -l $MYDIR | egrep '^d' | awk '{print $9}'`

for DIR in $DIRS
do
echo  ${DIR}
cd ${DIR}
optimized=0
while IFS= read -r line; do
  case $line in
    *"HURRAY"*)
      optimized=1;#echo nice
      continue
      ;;
    "FINAL SINGLE POINT ENERGY      "*)
      [ "$optimized" = 1 ] || continue
      #final_energy=`awk '{ print 5 }' $line`
      #echo "Found optimized final energy: $final_energy"
      ;;
    "final energy")
  esac
done <input-s.out

#Read the coordinates
#n=`awk '{ print $0;exit }' job1.xyz`; #echo $n
#awk -v VAR="$n" 'NR>=3 && NR<=2+VAR'  job1.xyz

cd ..
done

line 1: =/Users/ray/Documents/orca/bu: No such file or directory

# create a file, /tmp/$$ where $$ is this script's process id.
# it will have lines like /path/to/input-s.out final-energy
find . -name 'input-s.out' | while read FILENAME
do
        awk '/HURRAY/ { opt=1 } ; opt && /^FINAL SINGLE POINT ENERGY/ { print FILENAME, $5 }' OFS="\t" "$FILENAME"
done > /tmp/$$

while IFS=$'\t' read FILE ENERGY
do
        # Do whatever you want to do with this energy data
done < /tmp/$$

rm -f /tmp/$$

Compound  State Method Energy
CHSiH3       triplet  CC      10.3243
CHSiH3       singlet DFT      9.9498
....