From owner-chemistry@ccl.net Thu Nov 25 02:35:00 2010
From: "Tamas Gunda tgunda2\a/puma.unideb.hu" <owner-chemistry!A!server.ccl.net>
To: CCL
Subject: CCL:G: Gaussian output problem
Message-Id: <-43223-101125023117-21089-xBBwPnn+gjcOCqifGi3PHQ!A!server.ccl.net>
X-Original-From: "Tamas Gunda" <tgunda2**puma.unideb.hu>
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Date: Thu, 25 Nov 2010 08:31:09 +0100
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Sent to CCL by: "Tamas Gunda" [tgunda2:-:puma.unideb.hu]
Maciek,

You can fix it in a few minutes with Mol2mol. It has an option to read any 
user defined format  of coordinates. In this case the first and third data 
columns simply should be regarded as dummy data, so the program simply 
skipes them. Thus, the format string should be:
d a d x y z    (this is for dummy, atom numbers, dummy, x,y,z)

Having inputted the data they can be outputted in many formats.

Hava look at www.gunda.hu/mol2mol

Tamas Gunda

--------------------------------------------------
> From: "Maciej Maslyk maciejmarcin.maslyk .. ceu.es" 
<owner-chemistry[*]ccl.net>
Sent: Tuesday, November 23, 2010 14:45 PM
To: "Gunda, Tamas E " <tgunda2[*]puma.unideb.hu>
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
>
> Maciek>
>