IRC following in G03
- From: Shaji Chempath <shaji(at)berkeley.edu>
- Subject: IRC following in G03
- Date: Thu, 10 Jun 2004 12:50:05 -0700
Hello CCLers:
I am trying to follow the reaction coordinate to check whether my TST
is
correct or not. Using Gaussian-03 on a linux lcuster. My runs stop with
a
"open-new-file" written at then end of the output file (after
finding 46
points on the path)
any of you seen this before? any idea what this means?
Thank you very much
Shaji
MY INPUT FILE:
---------------------------------------------------------------------
%chk=irc
#p B3LYP/Gen pseudo=read irc=(rcfc,forward,maxpoints=100,stepsize=3)
geom=check nosymm
from a-jtst using gaussian
0 1
-H 0
6-31G*
****
-S 0
6-31G*
****
-O 0
6-31G*
****
-C 0
6-31G*
****
-Pd 0
LANL2DZ
****
-Pd 1
LANL2DZ
---------------------------------------------------------------------
LAST FEW LINES OF OUTPUT:
---------------------------------------------------------------------
Compute integral first derivatives.
... and contract with generalized density number 0.
1 Symmetry operations used in ECPInt.
ECPInt: NShTT= 2211 NPrTT= 15662 LenC2= 1967 LenP2D= 8654.
LDataN: DoStor=F MaxTD1= 6 Len= 172
LDataN: DoStor=T MaxTD1= 6 Len= 172
Leave Link 701 at Thu Jun 10 03:30:51 2004, MaxMem= 6291456 cpu:
3.2
fname=/scr/Gau-26495.d2e fd = -1
open-new-file
----------------------------------------------------------------------