Z-matrix orientation and standard orientation
- From: angelo vargas <vargas)at(chem.ethz.ch>
- Organization: ETHZ
- Subject: Z-matrix orientation and standard orientation
- Date: Wed, 14 Jul 2004 14:33:23 +0200
Hallo
I have a small problem with G98.
it happens that two jobs with an identical route sections produce in
one
case both Z-matrix and standard orientations, 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.....
Both initial Z-matrixes contain dummies and geometrical constraints.
The route sections (identical) are
JOB 1
Gaussian 98: HP-PARisc-HPUX-G98RevA.7 11-Apr-1999
13-Jul-2004
**************************************************
------------------------------------------------------------
# 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;
JOB 2
**************************************************
Gaussian 98: HP-PARisc-HPUX-G98RevA.7 11-Apr-1999
13-Jul-2004
**************************************************
------------------------------------------------------------
# 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;
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
________________________________________________________________________