Editing Energies

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This is an AWK script.

The following script will go through a Gaussian output looking for the b3lyp energy (the fifth "word" in the output line where E(RB+HF-LYP) appears), the zero point corrected energy (7th "word" in the same line as zero-point) and Free energy (8th "word" in the output line containing Free). If the calculation finished correctly "Normal termination" will appear on the screen, if not "Error termination" will be printed 5 times in the screen.

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 <nowiki>
#!/usr/bin/awk -f
BEGIN { }
{
{if ($3 == "E(RB+HF-LYP)"){ b3lyp =$5 }}
{if ($5 == "zero-point"){ zero=$7}}
{if ($6 == "Free"){ free=$8}}
{if (($1 == "Normal") && ($2 == "termination")){print "Normal termination"}}
{if (($1 == "Error") && ($2 == "termination"))
        {
        print "Error termination"
        print "Error termination"
        print "Error termination"
        print "Error termination"
        print "Error termination"
        }
}
}
END{    print " b3lyp ", " zpe corrected ", " Free energy "
        print b3lyp, zero, free}

     }</nowiki>
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