From owner-chemistry@ccl.net Wed Dec 1 15:06:00 2010 From: "Abu Asaduzzaman a.asaduzzaman##gmail.com" To: CCL Subject: CCL:G: keyword GEN for iodide anion Message-Id: <-43254-101201134143-24896-SlKByiMc6leJoLdjapfFEQ,server.ccl.net> X-Original-From: Abu Asaduzzaman Content-Type: multipart/alternative; boundary=000e0cd30afea62c0a04965da7ad Date: Wed, 1 Dec 2010 12:41:35 -0600 MIME-Version: 1.0 Sent to CCL by: Abu Asaduzzaman [a.asaduzzaman*gmail.com] --000e0cd30afea62c0a04965da7ad Content-Type: text/plain; charset=ISO-8859-1 Just remove the first four stars (****) after the geometry specification. On Wed, Dec 1, 2010 at 11:02 AM, Fatemeh Moosavi fatemeh.moosavi/./gmail.com 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> > > --000e0cd30afea62c0a04965da7ad Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Just remove the first four stars (****) after the geometry specification.
On Wed, Dec 1, 2010 at 11:02 AM, Fatemeh M= oosavi fatemeh.moosavi/./gmail.com <owner-chemistry/./c= cl.net> wrote:

Sent to CCL by: "Fatemeh =A0Moosavi" [fatemeh.moosavi[*]gmail.com]
Deal all
I have run the optimization job for a series of imidazolium based ionic liq= uids 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 pro= blem and I cannot solve it.
In the output, I get this massage:
Last state=3D"Top"
=A0TCursr=3D =A0879 LCursr=3D =A0 =A00
=A0Error reading general basis specification.
=A0Error termination via Lnk1e in C:\G03W\l301.exe at Sun Nov 14 22:47:10 2= 010.
=A0Job cpu time: =A00 days =A00 hours =A00 minutes =A05.0 seconds.
=A0File lengths (MBytes): =A0RWF=3D =A0 =A0 11 Int=3D =A0 =A0 =A00 D2E=3D = =A0 =A0 =A00 Chk=3D =A0 =A0 =A01 Scr=3D =A0 =A0 =A01

My input file is:
%chk=3DIg.chk
%mem=3D6MW
# b3lyp/gen opt freq

Title Card Required

-1 1
=A0I

=A01

****
I =A0 =A0 0
S =A0 5 =A0 1.00
=A0444750.0000000 =A0 =A0 =A0 =A0 =A0 =A0 =A00.0008900
=A066127.0000000 =A0 =A0 =A0 =A0 =A0 =A0 =A00.0069400
=A014815.0000000 =A0 =A0 =A0 =A0 =A0 =A0 =A00.0360900
=A0 4144.9000000 =A0 =A0 =A0 =A0 =A0 =A0 =A00.1356800
=A0 1361.2000000 =A0 =A0 =A0 =A0 =A0 =A0 =A00.3387800
S =A0 2 =A0 1.00
=A0 =A0508.4400000 =A0 =A0 =A0 =A0 =A0 =A0 =A00.4365900
=A0 =A0209.5900000 =A0 =A0 =A0 =A0 =A0 =A0 =A00.1837500
S =A0 1 =A0 1.00
=A0 =A0 81.9590000 =A0 =A0 =A0 =A0 =A0 =A0 =A01.0000000
S =A0 1 =A0 1.00
=A0 =A0 36.8050000 =A0 =A0 =A0 =A0 =A0 =A0 =A01.0000000
S =A0 1 =A0 1.00
=A0 =A0 13.4950000 =A0 =A0 =A0 =A0 =A0 =A0 =A01.0000000
S =A0 1 =A0 1.00
=A0 =A0 =A06.8859000 =A0 =A0 =A0 =A0 =A0 =A0 =A01.0000000
S =A0 1 =A0 1.00
=A0 =A0 =A02.5520000 =A0 =A0 =A0 =A0 =A0 =A0 =A01.0000000
S =A0 1 =A0 1.00
=A0 =A0 =A01.2088000 =A0 =A0 =A0 =A0 =A0 =A0 =A01.0000000
S =A0 1 =A0 1.00
=A0 =A0 =A00.2734000 =A0 =A0 =A0 =A0 =A0 =A0 =A01.0000000
S =A0 1 =A0 1.00
=A0 =A0 =A00.1009000 =A0 =A0 =A0 =A0 =A0 =A0 =A01.0000000
P =A0 4 =A0 1.00
=A0 2953.6000000 =A0 =A0 =A0 =A0 =A0 =A0 =A00.0122100
=A0 =A0712.6100000 =A0 =A0 =A0 =A0 =A0 =A0 =A00.0858700
=A0 =A0236.7100000 =A0 =A0 =A0 =A0 =A0 =A0 =A00.2949300
=A0 =A0 92.6310000 =A0 =A0 =A0 =A0 =A0 =A0 =A00.4784900
P =A0 1 =A0 1.00
=A0 =A0 39.7320000 =A0 =A0 =A0 =A0 =A0 =A0 =A01.0000000
P =A0 1 =A0 1.00
=A0 =A0 17.2730000 =A0 =A0 =A0 =A0 =A0 =A0 =A01.0000000
P =A0 1 =A0 1.00
=A0 =A0 =A07.9570000 =A0 =A0 =A0 =A0 =A0 =A0 =A01.0000000
P =A0 1 =A0 1.00
=A0 =A0 =A03.1529000 =A0 =A0 =A0 =A0 =A0 =A0 =A01.0000000
P =A0 1 =A0 1.00
=A0 =A0 =A01.3328000 =A0 =A0 =A0 =A0 =A0 =A0 =A01.0000000
P =A0 1 =A0 1.00
=A0 =A0 =A00.4947000 =A0 =A0 =A0 =A0 =A0 =A0 =A01.0000000
P =A0 1 =A0 1.00
=A0 =A0 =A00.2160000 =A0 =A0 =A0 =A0 =A0 =A0 =A01.0000000
P =A0 1 =A0 1.00
=A0 =A0 =A00.0829300 =A0 =A0 =A0 =A0 =A0 =A0 =A01.0000000
D =A0 3 =A0 1.00
=A0 =A0261.9500000 =A0 =A0 =A0 =A0 =A0 =A0 =A00.0314400
=A0 =A0 76.7340000 =A0 =A0 =A0 =A0 =A0 =A0 =A00.1902800
=A0 =A0 27.5510000 =A0 =A0 =A0 =A0 =A0 =A0 =A00.4724700
D =A0 1 =A0 1.00
=A0 =A0 10.6060000 =A0 =A0 =A0 =A0 =A0 =A0 =A01.0000000
D =A0 1 =A0 1.00
=A0 =A0 =A03.4217000 =A0 =A0 =A0 =A0 =A0 =A0 =A01.0000000
D =A0 1 =A0 1.00
=A0 =A0 =A01.1370000 =A0 =A0 =A0 =A0 =A0 =A0 =A01.0000000
D =A0 1 =A0 1.00
=A0 =A0 =A00.3020000 =A0 =A0 =A0 =A0 =A0 =A0 =A01.0000000
****

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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