From owner-chemistry@ccl.net Sat Feb 10 10:27:00 2007
From: "Tamas Gunda tgunda2. . .puma.unideb.hu" <owner-chemistry . server.ccl.net>
To: CCL
Subject: CCL:G: ERROR in running gaussian
Message-Id: <-33583-070209034521-16357-i0w3KkeuTUPZQ3XzF8ERow . server.ccl.net>
X-Original-From: "Tamas Gunda" <tgunda2%x%puma.unideb.hu>
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Date: Fri, 9 Feb 2007 09:45:14 +0100
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Sent to CCL by: "Tamas Gunda" [tgunda2---puma.unideb.hu]

I checked the pdb file and it is very odd. The structure is distorted. It seems as if it would have been originally an 
x-ray file and it was converted to Cartesian coordinates using  wrong cell parameters. You should step back and re-check 
the coordinates from the original source.

Prof. Tamas E. Gunda
Dept. of Pharmaceutical Chemistry
University of Debrecen
H-4010 Debrecen, POBox 36
Hungary

tgunda2 {at} puma.unideb.hu



----- Original Message ----- 
> From: "neeraj misra misraneeraj###gmail.com" <owner-chemistry(a)ccl.net>
To: "Gunda, Tamas " <tgunda2(a)puma.unideb.hu>
Sent: Friday, February 09, 2007 0:33
Subject: CCL:G: ERROR in running gaussian


>
> Sent to CCL by: "neeraj misra" [misraneeraj(0)gmail.com]
>
> I AM REPEATEDLY GETTING AN ERROR FOR THE FOLLOWING STRUCTURE WHOSE INPUT
> FILE I AM SENDING AS AN ATTACHMENT.THE GAUSSIAN PROCESSING SIMPLY CANNOT
> PROCEDD AFTER A FEW SECONDS.PLEASE HELP ME IN LOCATING THE ERROR.
>
> The Gaussian input file can be looked at:
>   http://www.ccl.net/temp/TAN2OPTAMP1-inp.txt
> while the PDB file at:
>   http://www.ccl.net/temp/TAN2-PDB.txt
>
>
> -- 
> neeraj misra
> ab initio research lab
> department of physics
> lucknow university 226006
> india>
>
>