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Date: Wed, 21 Jul 2004 12:24:04 +0200
From: angelo vargas <vargas.-at-.chem.ethz.ch>
Organization: ETHZ
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Subject: Gaussian problem, standard orientation VS Z-matrix orientation
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Hallo
I am posting this question for the second time since I got no solution yet.
Using Gaussian it happens that two geometry optimiz. jobs with an 
identical route section produce in the output in one case both the 
Z-matrix and the Standard Orientation, at every optimiz. step, while in 
the other case only the Standard Orientation (with loss of infos of the 
original form of the Z-mat).
Explicit addition of IOP(2/11=0) that should force printout of both 
Z-matrix and Standard Orientations (at every opt step) does not help. I 
can patch the problem I guess but would like to know what is the control 
procedure for matrix output, how can I control what infos i get in the 
output?

Both initial Z-matrixes contain dummies and geometrical constraints.

The route section for both jobs that produce different outputs are:

Gaussian 98:  HP-PARisc-HPUX-G98RevA.7 11-Apr-1999
                     13-Jul-2004
  **************************************************
  ------------------------------------------------------------
  #P HF/STO-3g Opt=Z-Matrix gfinput gfprint IOP(6/7=3) pop=full
  ------------------------------------------------------------
  1/10=7,18=40,38=1/1,3;
  2/17=6,18=5/2;
  3/11=9,24=11,25=1,30=1/1,2,3;
  4//1;
  5/5=2,38=4/2;
  6/7=3,28=1/1;
  7/29=1/1,2,3,16;
  1/10=7,18=40/3(1);
  99//99;
  2//2;
  3/11=9,25=1,30=1/1,2,3;
  4/5=5,16=2/1;
  5/5=2,38=4/2;
  7//1,2,3,16;
  1/18=40/3(-5);
  2//2;
  6/7=3,19=2,28=1/1;
  99/9=1/99;



Is it not possible to have a clear way to have Gaussian, without 
ambiguity, always produce the desired information in the output?

Thanks
Angelo



_______________________________________________________________________
Angelo Vargas
Institute for Chemical and Bio Engineering
Swiss Federal Institute of Technology (ETHZ)
ETH Hvnggerberg,   Telefon:  0041/1/633 42 32, Room HCl E 129
Z|rich - Switzerland       Fax:      0041/1/632 11 63
E-mail:   vargas.-at-.chem.ethz.ch
________________________________________________________________________