excerpt_data.sh

#!/bin/bash

num=10   # you can modify it to decide how many excited states you want to excerpt

cat ./gaussian-calc/itrain.dat | while read line; do
  for i in `seq 1 $num`; do
    grep f=0 './all_log/'$line'.log' | grep ' '$i':' | awk '{print $5}' | sed s/f=//g >> 'E'$i
    grep f=0 './all_log/'$line'.log' | grep ' '$i':' | awk '{print $9}' | sed s/f=//g >> 'f'$i
  done
done
for i in `seq 1 $num`; do
  paste ./gaussian-calc/itrain.dat E$i f$i > state$i'.index.E.f'
  rm E$i f$i
done

mkdir all_data
mv *.index.E.f all_data