Ok, great, that looks like a great start. I was checking http://nbo6.chem.wisc.edu/tut_del.htm and I assume now that EDu is the calculated energy of the Delocalization (some seem to call it deletion) in atomic units. And what you need to calculate is the Energy Delocalization Range. How about this: 

 #!/usr/bin/perl
# Write a single output file with
# Bond_length Delocalization_range EDR
# from each calculation here
use strict;

my $ELowSoFar = undef; # The lowest energy found so far
my $FileLowSoFar = ''; # The file containing the lowest energy so far
my %FILE2SCF; # $FILE2SCF{"FILENAME"} = Energy 
foreach my $file (<*log>){ # Loop over all of the files
        my $E=`grep "SCF Done" $file|awk "{print \\\$5}"`; chomp($E);#
+ Find the energy in this file
        # Check if the energy in this file is LOWER than the lowest en
+ergy so far
        if (!defined $ELowSoFar || $ELowSoFar>$E){
      # If it is, then it is the NEW lowest energy so far
      $ELowSoFar = $E;
      # and the file containing is the new FileLowSoFar
      $FileLowSoFar = $file;
        };
    # store the energy of the file for later use
    $FILE2SCF{$file} = $E;
        print "File $file has energy $E and the lowest energy so far i
+s $ELowSoFar\n";
}
print "The lowest total energy was $ELowSoFar\n";
print "This was in file $FileLowSoFar\n"; 

# Now calculate Delocalization_range for each files
my $minimalvalue = $FILE2SCF{$FileLowSoFar};
for my $file (sort keys %FILE2SCF){
  my $currentvalue = $FILE2SCF{$file};
  print "$file: Energy Delocalization Range=". ($currentvalue-$minimal
+value)."\n";
}

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In reply to Re^3: Making commond for large number of files by FreeBeerReekingMonk
in thread Making commond for large number of files by acrobat118

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