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#/bin/bash

# information summary for NWchem calculations

echo " "
echo "********CALCULATION INFO********"
grep 'General Information' -A 9 $1 | tail -8
grep 'AO basis - number of functions:' $1 | tail -1
grep 'XC Potential' $1 | tail -1
grep 'Hartree-Fock (Exact) Exchange' $1 | tail -1
grep 'Exchange Functional' $1 | tail -1
grep 'Correlation Functional' $1 | tail -1
grep 'symmetry detected' $1

echo " "
echo "********SCF CONVERGENCE********"
grep '^@' $1

echo " "
echo "********FREQUENCY ANALYSIS********"
grep 'Zero-Point correction' -A 7 $1 | tail -8

echo " "
echo "********IMAGINARY FREQUENCIES********"
grep 'P.Frequency' $1 | head -1

echo " "
echo "********TOTAL TIME********"
grep 'Total times' $1