CCL:G: Gaussian trouble optimising Ru complex.
- From: <eurisco1%x%pochta.ru>
- Subject: CCL:G: Gaussian trouble optimising Ru complex.
- Date: Fri, 31 Dec 2010 01:06:37 +0300
Sent to CCL by: [eurisco1]*[pochta.ru]
Dear Jacqueline Cawthray,
The solution was discussed below
http://server.ccl.net/chemistry/resources/messages/2010/05/23.001-dir/index.html
Opt(Cartesian)
Sincerely,
Ol Ga
-----Исходное
сообщение-----
From: jacqueline cawthray jcawth01]_[gmail.com
Sent: Friday, December 31, 2010 12:30 AM
To: Ga, Ol
Subject: CCL:G: Gaussian trouble optimising Ru complex.
Sent to CCL by: "jacqueline cawthray" [jcawth01() gmail.com]
Hi
I am having trouble optimising a Ru complex in Gaussian. The job runs for
quite sometime before crashing. I have included the input and output error
below. As I am not even clear what the actual error is, I'm not sure
where
to
start. I did try to restart the job but it failed also. If anyone can
suggest
anything, it would be greatly appreciated.
%chk=RuL1.chk
%mem=1600MB
%nproc=2
#p gfprint gfinput iop(6/7=3)
# opt b3lyp/Gen Pseudo=read geom=connectivity
L1
0 1
Ru
P 1 B1
P 1 B2 2 A1
O 1 B3 2 A2 3
D1
C 2 B4 1 A3 3
D2
C 4 B5 1 A4 2
D3
C
etc etc
102 104 1.5 106 1.0
103
104 107 1.0
105
106
107
C O N H Cl P 0
6-31+G(d,p)
****
Ru 0
LANL2DZ
****
Ru 0
LANL2DZ
OUTPUT
Cartesian Forces: Max 0.036181262 RMS 0.004409587
Leave Link 716 at Fri Nov 19 17:00:33 2010, MaxMem= 157286400 cpu:
0.3
(Enter /global/scratch/software/gaussian/g09/l103.exe)
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Eigenvalue 315 is 0.00D+00 should be greater than 0.000001
Eigenvector:
A135 A194 A193 D15 D43
1 0.83652 -0.40474 -0.28226 -0.13656 -0.13628
D16 D17 D13 D14 D41
1 0.05988 0.05530 0.05252 0.04346 0.04002
NTrRot= -1 NTRed= 614 NAtoms= 107 NSkip= 299 IsLin=F
Error in internal coordinate system.
Error termination via Lnk1e in
/global/scratch/software/gaussian/g09/l103.exe at Fri Nov 19 17:00:34 2010.
Job cpu time: 13 days 19 hours 31 minutes 59.8 seconds.
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