Subject: HELP: G98 Freq job dies with segmentation fault

From: Vijay Gupta <[email-masked]>
Date: Fri, 26 Feb 1999 12:27:59 EST

Hi ! 

I have a geometry optimization followed by a frequency job for a molecule
which is close to linear. I am using Gaussian 98, Revision A.5 running on 
an HP workstation (HPUX 10.20).

The job runs fine using G94. The same job using G98 optimizes the geometry
but dies during the frequency calculations. I am using the internal redundant
coordinates during geom opt. Since the geometry optimization proceeds without
any problems, I assume that the geometry specification is not a problem. 
The frequency job calculates the frequencies and the partition functions and 
then mysteriously dies giving a "Segmentation Fault" error.

The only difference I can see is that in G98 geom opt output, there are some 
extra angles which appear such as :

 A13   L(2,1,4,7,-1)         179.9891         estimate D2E/DX2             
 A14   L(2,1,4,7,-2)         180.0002         estimate D2E/DX2            

The angle A14 get optimized to a value above 180 degrees and that might be 
causing the problem in the Frequency analysis.

Does anybody know what the "L" stands for here?  Has anybody else experienced 
similar problems? 

I sent an e-mail to Gaussian but have not received any reply.

I will summarize all the replies for the list.

Thanks
Vijay Gupta

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Vijay Gupta                                     E-mail: [email-masked]
Department of Chemical Engineering             
Massachusetts Institute of Technology          
Cambridge, MA 02139
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