CCL:G: ODP: CCL:G: Gaussian output problem

 Sent to CCL by: Olli Lehtonen [olehtone . chem.helsinki.fi]
 Hi,
 Apparently you are using linux so with scripting language awk you can write
 BEGIN {atom=10000}
 { if (/^\ \*\*\*\*/) {
     sub("^\\ \\*\\*\\*\\*",atom);
     atom++;
 	}
 	print $0;
 }
 Assuming that script is contained in file called stars.awk you then give a
 command (output follows)
 awk -f stars.awk test.out
  9995          1      20001030      -12.655571   46.600810   32.540627
  9996          1      20001030      -12.533484   47.134581   33.952118
  9997          8      20001021        2.441067  -19.529269   31.331119
  9998          1      20001030        2.813824  -19.307495   32.184450
  9999          1      20001030        1.933916  -20.325103   31.491166
 10000          8      20001021       37.587292  -11.572024   28.812192
 10001          1      20001030       37.333847  -11.927328   27.960694
 10002          1      20001030       38.095189  -12.272395   29.221488
 10003          8      20001021       23.735956  -43.072924   13.135294
 10004          1      20001030       23.388276  -42.182008   13.115359
 10005          1      20001030       22.974070  -43.624340   13.312930
 where test.out contains your sample output.
 Just be aware that the script changes all **** (in the beginning of line
 with one extra space) with the running number so if you have the same
 problem someplace else in the output file it will change it there too.
 Hope it helps,
 Olli
 Oe Wed, Nov 24, 2010 at 10:20:47AM +0100, MASLYK, MACIEJ MARCIN
 maciejmarcin.maslyk^-^ceu.es wrote:
 >
 > Sent to CCL by: "MASLYK, MACIEJ MARCIN"
 [maciejmarcin.maslyk!A!ceu.es]
 > Thanks for help but I'm completely begginer in gaussian and also in linux
 so can you guys explain this thing with source code more precisely, please?
 >
 > Sam, I got 15 k atoms and 250 steps so it will kill me if I start changing
 stars to numbers manually :)
 >
 > regards
 >
 > Maciek
 >
 > -----Original Message-----
 > > From: owner-chemistry+closed==etsu.edu__ccl.net [mailto:owner-chemistry+closed==etsu.edu__ccl.net] On Behalf Of Maciej
 Maslyk maciejmarcin.maslyk .. ceu.es
 > Sent: Tuesday, November 23, 2010 8:45 AM
 > To: Close, David M.
 > Subject: CCL:G: Gaussian output problem
 >
 >
 > Sent to CCL by: "Maciej  Maslyk" [maciejmarcin.maslyk-,-ceu.es]
 > Hi everyone,
 > could you help me with one problem, please? Every time I'm running G03 job
 I got problem with outputs. The problem is that I cannot extract structures
 because there are stars **** instead of atom numbers higher than 9999. Have you
 ever had this problem in your calculation if you had more than 9999 atoms in the
 system?
 >
 > It looks like this in output:
 >  9995          1      20001030      -12.655571   46.600810   32.540627
 >  9996          1      20001030      -12.533484   47.134581   33.952118
 >  9997          8      20001021        2.441067  -19.529269   31.331119
 >  9998          1      20001030        2.813824  -19.307495   32.184450
 >  9999          1      20001030        1.933916  -20.325103   31.491166
 >  ****          8      20001021       37.587292  -11.572024   28.812192
 >  ****          1      20001030       37.333847  -11.927328   27.960694
 >  ****          1      20001030       38.095189  -12.272395   29.221488
 >  ****          8      20001021       23.735956  -43.072924   13.135294
 >  ****          1      20001030       23.388276  -42.182008   13.115359
 >  ****          1      20001030       22.974070  -43.624340   13.312930
 >
 > Do you have any suggestions?
 >
 > Thanks in advance