#
#  This awk script will take the cartesian coordinates from a g03 archive and make a cc1 file suitable for the pc version of chem3d without 
#     connectivity.  If there are results from a frequency calculations (freq or opt+freq) it will pull those coordinates.  
#     If it is only an optimization it will pull the optimized coordinates from the archive.  
#
#  This script was created by Lisa M. Perez at the Laboratory for Molecular Simulation and is provided as is.  This script
#     has not been fully tested.  Use at your own risk.
#
#  Please e-mail Lisa M. Perez at mouse@mail.chem.tamu.edu with problems.
#
#  To use this script you should make an alias in your .cshrc or .login file:  
#
#  alias cc1 'awk -f /home/mouse/cc1_dos.awk \!*.log > \!*.cc1'
#    
#  for bash shell use (.bashrc)
#
#  function cc1_dos() { command awk -f /home/mouse/prog/cc1_dos.awk "$@".log > "$@".cc1 ; }
#
#  This alias implies that you put cc1.awk in your home directory and that your Gaussian output files end in .log  
#     You will type cc1 filename to execute.  The script will create a file named filename.cc1
#
#  last updated 03/11/04
#

BEGIN{n="";i=0;a="";s=17} 

# Look for optimization results in the archive

/\\FOpt\\/,/\\\\Version/ {
b=$0
sub (" ", "", b)
a=a b
n=0
}

# Look for frequency results in the archive

/\\Freq\\/,/\\\\Version/ {
b=$0
sub (" ", "", b)
g=g b
n=1
}
END {

# split the freq coordinates into the variable c

if (n==1) {
split(g,c,FS="\\")
}

# split the opt coordinates into the variable c

if (n==0) {
split(a,c,FS="\\")
}

# Test to see if n is equal to null.  If so, print an error message.

if (n=="") {
print "The script was unable to find the archive.  Check to make sure that your job finished normally."
}

# count the number of atoms in the molecule and put it into the variable i

while (c[s] != "") {
i=i+1
s=s+1
}

# set s to 17 since the coordinates are the 17th record in the archive and then print each record until a null record is reached

s=17
print i"
"
print "
"
while (c[s] != "") {
split (c[s],d,FS=",")

# check to see if the format is an,x,y,z or an,int,x,y,z

if (d[5]=="") 
printf "%2.2s %15.10f %15.10f %15.10f
\n",d[1],d[2],d[3],d[4]
else
printf "%2.2s %15.10f %15.10f %15.10f
\n",d[1],d[3],d[4],d[5]

s=s+1
}

}