CCL:G: Unable to achieve self-consistence
- From: "Tommaso Marcelli"
<marcelli/./theochem.kth.se>
- Subject: CCL:G: Unable to achieve self-consistence
- Date: Wed, 2 Jul 2008 19:06:17 -0400
Sent to CCL by: "Tommaso Marcelli" [marcelli _ theochem.kth.se]
I am having trouble in calculating frequencies with a 2-layers Oniom for a 236
atoms system in Gaussian 03: 200 atoms AM1 and 36 atoms B3LYP/6-31G(d,p).
Besides frequencies the system seems to work fine, I have no problems in
geometry optimization and also transition state search with local Hessian works
very nice using the same level of theory. This is the end of my output:
ALL CONVERGERS ARE NOW FORCED ON
SHIFT=1000, PULAY ON, CAMP-KING ON
AND ITERATION COUNTER RESET
"""""""""""""UNABLE
TO ACHIEVE SELF-CONSISTENCE
DELTAE= 0.4558E+05 DELTAP= 0.1788E+01
Error termination via Lnk1e in
/pdc/vol/gaussian/G03RevD.01/amd64_fc3/g03/l402.exe at Thu Jul 3 00:22:30 2008.
Job cpu time: 1 days 2 hours 14 minutes 42.3 seconds.
File lengths (MBytes): RWF= 48 Int= 0 D2E= 0 Chk= 13 Scr=
1
Command exited with non-zero status 1
61748.03user 32734.44system 13:07:41elapsed 199%CPU (0avgtext+0avgdata
0maxresident)k
0inputs+0outputs (0major+940278minor)pagefaults 0swaps
I already included maxcycle=1200 and vshift=500 in my input but the problem
stays exactly the same. Any suggestions on how to fix this?
Thanks in advance