Subject: G94: Frequency calculation error

From: Sriram Ramani <[email-masked]>
Date: Fri, 18 Apr 1997 10:54:07 -0400 (EDT)

Dear CCL members,
	I am trying to run an MP2/3-21G* frequency calculation on a
silica-alumina cluster (5 T-atoms) using G94 on a SGI workstation; the
checkpoint file is from an earlier MP2/3-21G* OPT run. After having some
problems related to the memory allocation, I increased the memory using
%mem=xxxxx, and now with the same checkpoint file, I get the following
error: (keyword used:  # MP2/3-21G* freq geom=check test)

----------
 One-electron integrals computed using PRISM.
 The smallest eigenvalue of the overlap matrix isnan
 Projected CNDO Guess.
 Unable to orthonormalize alpha OCCUPIED orbtials!
 Error termination via Lnk1e in
/usr/local64/apps/chem/gaussian/g94/l401.exe.
 Job cpu time:  0 days  0 hours 58 minutes 35.8 seconds.
 File lengths (MBytes):  RWF=    7 Int=    0 D2E=    0 Chk=    6 Scr=    1
----------

	It must be mentioned that this error did not appear in the earlier
attempts (when the only error was due to insufficient diskspace). Could
you offer any suggestions?
	Another related question: With the same memory allocation, the
MP2/3-21G* OPT ran without any diskspace problem, but the FREQ calculation
doesn't. Any comments?
	Please e-mail to me directly with your suggestions, and I can post
a summary to the list later.

	Thanks.

Cheers,
Sriram

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                                 SRIRAM RAMANI

Chemical Engineering Department	    TEL: (502)852-1557 (W);(502)636-5293 (H)
University of Louisville	    WWW: http://www.louisville.edu/~s0rama02
Louisville, KY 40292                FAX: (502)852-6355

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