Subject: help about gaussian

From: "weiz" <weiz$at$mail.rochester.edu>
Date: Thu, 08 Jan 2004 13:09:38 -0500

Hi, all:

I am doing the geometry optimization of a system with 132 atoms. and I
used the keyword "opt=modredundant" to constrain some distances and
dihedral angles. the input file is like following:

****************************
#T RHF/6-31G(d) Opt=ModRedundant Test

Test

0 1
C  0.1 0.1 0.1
..............      //the XYZ format coordinates
.............
............. 

N1 N2 N3 N4 F       //the constraints, about 32 constraints in total
N6 N7 F
........
.............

************************

the calculation stopped after 8 hours and gave the error message like
this:

**************************
ShPair-CalcS2-2 allocation failure:  iend,mxcore=   3448329   2993230
 Error termination via Lnk1e in
/usr/local/stow/Gaussian-linda/g98/l701.exe.
 Job cpu time:  0 days  9 hours 21 minutes 46.1 seconds.
 File lengths (MBytes):  RWF=  598 Int=    0 D2E=    0 Chk=   21 Scr=    1
**************************

Could anybody tell me what is going on here? Thank you very much.

Wei Zhuang