Dear Sir, This problem is due to error in termination
the final steps of optimization. There are two solutions for your problem: 1-
Take the xyz coordinate from the standard orientation from output file then put
it in molecular specification then run your calculation. Or 2- Another
way, restart your calculation from check point file and add these keywords:
GDIIS, NOEIGEN, XQC. My regards
--- On Sat, 9/5/09, veronica ferraresi
veroferraresi[]gmail.com <owner-chemistry/./ccl.net>
wrote:
From: veronica ferraresi
veroferraresi[]gmail.com <owner-chemistry/./ccl.net> Subject: CCL:G:
Transition state calculation To: "El-Hendawy, Morad Metwally "
<m80elhendawy/./yahoo.com> Date: Saturday, September 5, 2009, 12:35
AM
Sent to CCL by: veronica ferraresi
[veroferraresi++gmail.com] It might be that you need to increase the SCF
cycles SCF(maxcyc=1000) Verónica.
2009/9/4 Henry Martinez
hmartine]_[gmail.com <owner-chemistry#%#ccl.net>: > > Sent to
CCL by: "Henry Martinez" [hmartine**gmail.com] > I am trying to
calculate what seems to be a very simple Transition state calculation, but I
always get the same error, can anybody tell me a good way to calculate
transition states in general. > Thanks > > this is what I a
doing > # opt=(calcall,ts) freq geom=connectivity > > This is
what I always get > > Error termination
request processed by link 9999. > Error termination via Lnk1e in
c:\program files\g03w\l9999.exe at Sun Aug 23 18:38:45
2009. > > > thanks a lot > > > > -=
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