Subject: Summary of Coordinate Output

From: Genzo Tanaka <tanaka <> ahpcrc.org>
Date: Mon, 02 May 2005 15:34:36 -0500

Hi all,

This is a summary of responses for my following request:

Could you advise me how to get a coordinate set (cartesian or Z-matrix) 
for a relaxed PES scan?
Gaussian 98 prints optimized parameters after a stationary point is 
found, but I want to extract an optimized structure at each point.

I greatly appreciate Drs. Paul Fleurat-Lessard, Joaquin Barroso Flores, 
Krzysztof Zborowski, Tamas E. Gunda, and the Gaussian Technical Support 
team including Dr. Douglas J. Fox who gave me suggestions and advices 
how to extract optimized structures from a Gaussian relaxed PES output.

The awk file sent by Dr. Zborowski could extract the optimized 
structures at individual steps of a relaxed PES for a given constraints 
(Since my output is normally Cartesian, I changed  Z-matrix  to 
 Standard . For clarity, I also changed from  print  to a format print 
( printf ) for the last print line: printf " %s %11.6f %11.6f %11.6f 
\n", arguments).

A manual extraction can be done by Molden, and GaussView, but I plan to 
use this process repeatedly, the manual method was the last resort for 
me. Also I use this on a unix platform, I haven t tried to use 
window-based Mol2mol. Our compilers yielded too many errors related to 
variable names starting with 3D for the fortran code kindly provided by 
Dr. Fleurat-Lessard and I gave it up.

Thank you again for those responded to my request.

Sincerely,

Genzo

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