On Wed, Dec 1, 2010 at 11:02 AM,
Fatemeh Moosavi fatemeh.moosavi/./
gmail.com <owner-chemistry/./ccl.net> wrote:
Sent to CCL by: "Fatemeh Moosavi" [fatemeh.moosavi[*]gmail.com]
Deal all
I have run the optimization job for a series of imidazolium based ionic liquids
having iodide as anion. Since the basis set 6-311g** cannot be applied to I, I
had to use the gen keyword with basis set extra input.
Now, I need to run the same job for anion I (I-). However, there is the problem
and I cannot solve it.
In the output, I get this massage:
Last state="Top"
TCursr= 879 LCursr= 0
Error reading general basis specification.
Error termination via Lnk1e in C:\G03W\l301.exe at Sun Nov 14 22:47:10
2010.
Job cpu time: 0 days 0 hours 0 minutes 5.0
seconds.
File lengths (MBytes): RWF= 11 Int=
0 D2E= 0 Chk= 1 Scr=
1
My input file is:
%chk=Ig.chk
%mem=6MW
# b3lyp/gen opt freq
Title Card Required
-1 1
I
1
****
I 0
S 5 1.00
444750.0000000
0.0008900
66127.0000000
0.0069400
14815.0000000
0.0360900
4144.9000000
0.1356800
1361.2000000
0.3387800
S 2 1.00
508.4400000
0.4365900
209.5900000
0.1837500
S 1 1.00
81.9590000
1.0000000
S 1 1.00
36.8050000
1.0000000
S 1 1.00
13.4950000
1.0000000
S 1 1.00
6.8859000
1.0000000
S 1 1.00
2.5520000
1.0000000
S 1 1.00
1.2088000
1.0000000
S 1 1.00
0.2734000
1.0000000
S 1 1.00
0.1009000
1.0000000
P 4 1.00
2953.6000000
0.0122100
712.6100000
0.0858700
236.7100000
0.2949300
92.6310000
0.4784900
P 1 1.00
39.7320000
1.0000000
P 1 1.00
17.2730000
1.0000000
P 1 1.00
7.9570000
1.0000000
P 1 1.00
3.1529000
1.0000000
P 1 1.00
1.3328000
1.0000000
P 1 1.00
0.4947000
1.0000000
P 1 1.00
0.2160000
1.0000000
P 1 1.00
0.0829300
1.0000000
D 3 1.00
261.9500000
0.0314400
76.7340000
0.1902800
27.5510000
0.4724700
D 1 1.00
10.6060000
1.0000000
D 1 1.00
3.4217000
1.0000000
D 1 1.00
1.1370000
1.0000000
D 1 1.00
0.3020000
1.0000000
****
Would any one please advise me to be able run this job successfully?
Great appreciation for the suggestions and thanks in advance
Best regards
F. Moosavi
PhD student in Physical Chemistry
Department of Chemistry
Shiraz University
Shiraz, 71454
Iran
fatemeh.moosavi .. gmail.com
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