awk '{ if($0 ~ /EQUILIBRIUM GEOMETRY LOCATED/) { while($0 !~ /^\S*$/ && getline) { print $0; } } }' filename.txt

$
$ cat form
#! /usr/bin/perl -wn
BEGIN {$state="skip";};
/^-+$/           and do {$state="proc"; print; next LINE};
/EQUIL/          and do {print "NOW COPY\n";$state="copy";};
$state eq "skip" and do {next LINE;};
/^\s*$/          and do {last LINE;};
$state eq "copy" and do {print ; next LINE;};
$state eq "proc" and do { printf "%-10s   %6s  %16s %16s %16s\n", split(" ", $_);};
$
$
$
$ ./form < datafile | head
NOW COPY
***** EQUILIBRIUM GEOMETRY LOCATED *****
COORDINATES OF ALL ATOMS ARE (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
MOLYBDENUM     42.0      5.9067578125     5.0087332497    17.4699146400
SULFUR         16.0      7.9742837782     3.7588015097    17.3910898169
SULFUR         16.0      5.0973219622     3.0091611327    16.3724427108
SULFUR         16.0      3.8536412225     4.7600928861    18.7261323168
SULFUR         16.0      6.7241053728     5.6252659948    19.6631739883
$