From owner-chemistry@ccl.net Wed Dec  1 06:29:00 2010
From: "Wolf-D. Ihlenfeldt wdi===xemistry.com" <owner-chemistry:server.ccl.net>
To: CCL
Subject: CCL: AW: Software for 2D structure determination from empirical formulas
Message-Id: <-43248-101130192740-28933-Hn8UzV3N3uiBa2JvLbsOYA:server.ccl.net>
X-Original-From: "Wolf-D. Ihlenfeldt" <wdi%%xemistry.com>
Content-Language: de
Content-Transfer-Encoding: 8bit
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	charset="iso-8859-1"
Date: Wed, 1 Dec 2010 01:27:33 +0100
MIME-Version: 1.0


Sent to CCL by: "Wolf-D. Ihlenfeldt" [wdi]_[xemistry.com]

Molgen (http://www.molgen.de/)


> -----Ursprüngliche Nachricht-----
> Von: owner-chemistry+wdi==xemistry.com%%ccl.net [mailto:owner-
> chemistry+wdi==xemistry.com%%ccl.net] Im Auftrag von Aurora E Clark
> auclark-x-wsu.edu
> Gesendet: Dienstag, 30. November 2010 20:18
> An: Ihlenfeldt, Wolf D 
> Betreff: CCL: Software for 2D structure determination from empirical
> formulas
> 
> 
> Sent to CCL by: "Aurora E Clark" [auclark]![wsu.edu]
> Hello CCl'ers;
> 
> I am interested to know if there is any available software that if
> given an empirical formula, can output
> all potential molecular formulas (2D connectivities) that conform to
> chemical rules regarding bonding
> and valence?
> 
> Thank you;
> Aurora> To recover the email address of the author of the message, please
> change

From owner-chemistry@ccl.net Wed Dec  1 11:51:01 2010
From: "Sanjay Bharathwaj computationalchemist()gmail.com" <owner-chemistry^server.ccl.net>
To: CCL
Subject: CCL: Periodic System - semi empirical methods
Message-Id: <-43249-101201114843-26711-vayRbmlatS9mjA8q/njIMQ^server.ccl.net>
X-Original-From: Sanjay Bharathwaj <computationalchemist[-]gmail.com>
Content-Type: multipart/alternative; boundary=0016e646504e93fd9004965c138c
Date: Wed, 1 Dec 2010 17:48:36 +0100
MIME-Version: 1.0


Sent to CCL by: Sanjay Bharathwaj [computationalchemist]![gmail.com]
--0016e646504e93fd9004965c138c
Content-Type: text/plain; charset=ISO-8859-1

Dear Friends,

I would like to know about the programmes that can handle periodic boundary
conditions using semi empirical methods.

I know MOPAC2009 could do that, but i find it difficult to find the
documentation.
In this regards, could any one help me to find something similar if
available for free.


-- 
Regards,
Dr. Sanjay Bharathwaj Kumar,
Dharmendra Institute of Technology,
India.

--0016e646504e93fd9004965c138c
Content-Type: text/html; charset=ISO-8859-1
Content-Transfer-Encoding: quoted-printable

Dear Friends,<div><br></div><div>I would like to know about the=A0programme=
s=A0that can handle periodic boundary</div><div>conditions using semi empir=
ical methods.</div><div><br></div><div>I know MOPAC2009 could do that, but =
i find it difficult to find the documentation.</div>
<div>In this regards, could any one help me to find something similar if av=
ailable for free.</div><div><br></div><div><br></div><div>-- <br>Regards,<b=
r>Dr. Sanjay Bharathwaj Kumar,<br>Dharmendra Institute of Technology,<br>
India.<br>
</div>

--0016e646504e93fd9004965c138c--


From owner-chemistry@ccl.net Wed Dec  1 12:25:01 2010
From: "Benny E Arney chm_bea*|*shsu.edu" <owner-chemistry=server.ccl.net>
To: CCL
Subject: CCL:G: problem about casscf calculation
Message-Id: <-43250-101201083055-27746-hzIxGyDCgf9yOJov+7Aikw=server.ccl.net>
X-Original-From: "Benny E Arney" <chm_bea]^[shsu.edu>
Date: Wed, 1 Dec 2010 08:30:51 -0500


Sent to CCL by: "Benny E Arney" [chm_bea|a|shsu.edu]
Dear Zijun,
 The memory limit set in the link 0 section is too small. The %mem should be set to at least 5000MW (or 40GB) to allocate sufficient memory to cover the "Need" amount in your output.

Good Luck.
Benny

> "Zijun Yu zjyu.:.lamar.colostate.edu"  wrote:
> 
> Sent to CCL by: "Zijun  Yu" [zjyu||lamar.colostate.edu]
> Hi All,
> I perform a CASSCF(14,11) calculation to serach the conical intersection. 
> My input file is as below:
> 
> %chk=NM.chk
> %mem=4000MB
.
> Core=46912516321296 Need=4476969654 GauSpace=46912516321296 MaxMem=524288000 Avail=524288000.
> Error termination via Lnk1e in /usr/apps/chemistry/gaussian/g03/g03/l510.exe at Tue Nov 30 12:43:52 2010.
> Job cpu time:  0 days  0 hours  0 minutes 14.6 seconds.
> File lengths (MBytes):  RWF=   43 Int=    0 D2E=    0 Chk=   10 Scr=    1
> 
> Does it mean that the mem is not eough? Or how much mem I should allocate?
> Thanks a lot
> Zijun Yu
> Department of chemistry
> Colorado State university
> Fort Collins, CO
> 
>


From owner-chemistry@ccl.net Wed Dec  1 13:00:00 2010
From: "Fatemeh Moosavi fatemeh.moosavi/./gmail.com" <owner-chemistry*o*server.ccl.net>
To: CCL
Subject: CCL:G: keyword GEN for iodide anion
Message-Id: <-43251-101201120220-13825-KXYDU3V9yG1JUuTkZ9qiKQ*o*server.ccl.net>
X-Original-From: "Fatemeh  Moosavi" <fatemeh.moosavi() gmail.com>
Date: Wed, 1 Dec 2010 12:02:15 -0500


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-x-gmail.com


From owner-chemistry@ccl.net Wed Dec  1 13:35:00 2010
From: "David Livingstone davel^_^chemquestuk.com" <owner-chemistry[-]server.ccl.net>
To: CCL
Subject: CCL: Randomisation (and model performance checks)
Message-Id: <-43252-101201094703-11707-pMUmdF+K05594+/FXDvQWw[-]server.ccl.net>
X-Original-From: "David Livingstone" <davel#chemquestuk.com>
Content-type: Multipart/Alternative; boundary="Alt-Boundary-31802.106237570"
Date: Wed, 01 Dec 2010 14:46:50 -0000
MIME-Version: 1.0


Sent to CCL by: "David Livingstone" [davel a chemquestuk.com]
--Alt-Boundary-31802.106237570
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Sorry about the delay in posting this comment - my first attempt seems to have disappeared 
somewhere!

Yvonne nicely explained how to do Y scrambling and what it means (a check
for chance effects) but there are more things to do when assessing models.

Cross-validation (leave-one-out or leave-many-out) gives some measure of
fitting performance but not prediction. Model Applicability Domain (AD)
gives some idea of how well an individual prediction can be expected to
perform. Division into sets gives some general measures of modelling
performance.

I recently updated a handbook of data modelling (A Practical Guide to
Scientific Data Analysis, Wiley, Nov. 2009) which covers some of these
topics and also shows how to use a lot of multivariate methods. Check out
my website for contents (www.chemquestuk.com) and the Wiley website for
excerpts or to order! (http://eu.wiley.com/WileyCDA/WileyTitle/productCd-
0470851538,descCd-tableOfContents.html).

Cheers,

 Dave.


-- 
D.J. Livingstone                ChemQuest
                       Delamere House, 1 Royal Crescent,
                       Sandown. Isle of Wight UK PO36 8LZ 

Phone: +44 (0)1983 406832
e-mail davel^chemquestuk.com     www.chemquestuk.com
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<!DOCTYPE html PUBLIC "-//W3C//DTD XHTML 1.0 Transitional//EN"
          "http://www.w3.org/TR/xhtml1/DTD/xhtml1-transitional.dtd">
<html  xmlns="http://www.w3.org/1999/xhtml" xml:lang="en" lang="en"><head>
<title></title>
<meta http-equiv="content-type" content="text/html;charset=utf-8"/>
<meta http-equiv="Content-Style-Type" content="text/css"/>
</head>
<body>
<div align="left"><font face="Arial" size="2"><span style=" font-size:10pt">Sorry about the delay in posting this comment - my first attempt seems to have disappeared 
somewhere!</span></font></div>
<div align="left"><font face="Arial" size="2"><span style=" font-size:10pt"><br />
</span></font></div>
<div align="left"><font face="Arial" size="2"><span style=" font-size:10pt">Yvonne nicely explained how to do Y scrambling and what it means (a check</span></font></div>
<div align="left"><font face="Arial" size="2"><span style=" font-size:10pt">for chance effects) but there are more things to do when assessing models.</span></font></div>
<div align="left"><font face="Arial" size="2"><span style=" font-size:10pt"><br />
</span></font></div>
<div align="left"><font face="Arial" size="2"><span style=" font-size:10pt">Cross-validation (leave-one-out or leave-many-out) gives some measure of</span></font></div>
<div align="left"><font face="Arial" size="2"><span style=" font-size:10pt">fitting performance but not prediction. Model Applicability Domain (AD)</span></font></div>
<div align="left"><font face="Arial" size="2"><span style=" font-size:10pt">gives some idea of how well an individual prediction can be expected to</span></font></div>
<div align="left"><font face="Arial" size="2"><span style=" font-size:10pt">perform. Division into sets gives some general measures of modelling</span></font></div>
<div align="left"><font face="Arial" size="2"><span style=" font-size:10pt">performance.</span></font></div>
<div align="left"><font face="Arial" size="2"><span style=" font-size:10pt"><br />
</span></font></div>
<div align="left"><font face="Arial" size="2"><span style=" font-size:10pt">I recently updated a handbook of data modelling (A Practical Guide to</span></font></div>
<div align="left"><font face="Arial" size="2"><span style=" font-size:10pt">Scientific Data Analysis, Wiley, Nov. 2009) which covers some of these</span></font></div>
<div align="left"><font face="Arial" size="2"><span style=" font-size:10pt">topics and also shows how to use a lot of multivariate methods. Check out</span></font></div>
<div align="left"><font face="Arial" size="2"><span style=" font-size:10pt">my website for contents (www.chemquestuk.com) and the Wiley website for</span></font></div>
<div align="left"><font face="Arial" size="2"><span style=" font-size:10pt">excerpts or to order! (</span></font><font face="Arial" color="#008000" size="2"><span style=" font-size:10pt"><u>http://eu.wiley.com/WileyCDA/WileyTitle/productCd-</u></span></font></div>
<div align="left"><font face="Arial" size="2"><span style=" font-size:10pt">0470851538,descCd-tableOfContents.html).</span></font></div>
<div align="left"><font face="Arial" size="2"><span style=" font-size:10pt"><br />
</span></font></div>
<div align="left"><font face="Arial" size="2"><span style=" font-size:10pt">Cheers,</span></font></div>
<div align="left"><font face="Arial" size="2"><span style=" font-size:10pt"><br />
</span></font></div>
<div align="left"><font face="Arial" size="2"><span style=" font-size:10pt">&#160;Dave.</span></font></div>
<div align="left"><font face="Arial"><span style=" font-size:12pt"><br />
</span></font></div>
<div align="left"><font face="Arial"><span style=" font-size:12pt"><br />
</span></font></div>
<div align="left"><font face="Arial"><span style=" font-size:12pt">-- </span></font></div>
<div align="left"><font face="Arial"><span style=" font-size:12pt">D.J. Livingstone&#160;&#160;&#160;&#160;&#160;&#160;&#160;&#160;&#160;&#160;&#160;&#160;&#160;&#160;&#160; ChemQuest</span></font></div>
<div align="left"><font face="Arial"><span style=" font-size:12pt">&#160;&#160;&#160;&#160;&#160;&#160;&#160;&#160;&#160;&#160;&#160;&#160;&#160;&#160;&#160;&#160;&#160;&#160;&#160;&#160;&#160;&#160; Delamere House, 1 Royal Crescent,</span></font></div>
<div align="left"><font face="Arial"><span style=" font-size:12pt">&#160;&#160;&#160;&#160;&#160;&#160;&#160;&#160;&#160;&#160;&#160;&#160;&#160;&#160;&#160;&#160;&#160;&#160;&#160;&#160;&#160;&#160; Sandown. Isle of Wight UK PO36 8LZ </span></font></div>
<div align="left"><font face="Arial"><span style=" font-size:12pt"><br />
</span></font></div>
<div align="left"><font face="Arial"><span style=" font-size:12pt">Phone: +44 (0)1983 406832</span></font></div>
<div align="left"><font face="Arial"><span style=" font-size:12pt">e-mail davel^chemquestuk.com&#160;&#160;&#160;&#160; www.chemquestuk.com</span></font></div>
<div align="left"><font face="Arial"><span style=" font-size:12pt">------------------------------------------------------------------</span></font></div>
<div align="left">&nbsp;&nbsp;</div>
</body>
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--Alt-Boundary-31802.106237570--


From owner-chemistry@ccl.net Wed Dec  1 14:10:00 2010
From: "Victor Rosas Garcia rosas.victor|-|gmail.com" <owner-chemistry _ server.ccl.net>
To: CCL
Subject: CCL: Periodic System - semi empirical methods
Message-Id: <-43253-101201130820-22651-Qb7itTntkoTOUqQkH/hMxg _ server.ccl.net>
X-Original-From: Victor Rosas Garcia <rosas.victor++gmail.com>
Content-Transfer-Encoding: 8bit
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Date: Wed, 1 Dec 2010 12:08:11 -0600
MIME-Version: 1.0


Sent to CCL by: Victor Rosas Garcia [rosas.victor_-_gmail.com]
The manual is always online at:

http://www.openmopac.net/manual/index.html

look at the "Examples" section for how to build a data set for solid
state calculations.

Hope this helps

Victor

2010/12/1 Sanjay Bharathwaj computationalchemist()gmail.com
<owner-chemistry : ccl.net>:
> Dear Friends,
> I would like to know about the programmes that can handle periodic boundary
> conditions using semi empirical methods.
> I know MOPAC2009 could do that, but i find it difficult to find the
> documentation.
> In this regards, could any one help me to find something similar if
> available for free.
>
> --
> Regards,
> Dr. Sanjay Bharathwaj Kumar,
> Dharmendra Institute of Technology,
> India.
>


From owner-chemistry@ccl.net Wed Dec  1 15:06:00 2010
From: "Abu Asaduzzaman a.asaduzzaman##gmail.com" <owner-chemistry,server.ccl.net>
To: CCL
Subject: CCL:G: keyword GEN for iodide anion
Message-Id: <-43254-101201134143-24896-SlKByiMc6leJoLdjapfFEQ,server.ccl.net>
X-Original-From: Abu Asaduzzaman <a.asaduzzaman|a|gmail.com>
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
<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>
>
>

--000e0cd30afea62c0a04965da7ad
Content-Type: text/html; charset=ISO-8859-1
Content-Transfer-Encoding: quoted-printable

Just remove the first four stars (****) after the geometry specification.<b=
r><br><div class=3D"gmail_quote">On Wed, Dec 1, 2010 at 11:02 AM, Fatemeh M=
oosavi fatemeh.moosavi/./<a href=3D"http://gmail.com">gmail.com</a> <span d=
ir=3D"ltr">&lt;<a href=3D"mailto:owner-chemistry/./ccl.net">owner-chemistry/./c=
cl.net</a>&gt;</span> wrote:<br>
<blockquote class=3D"gmail_quote" style=3D"margin:0 0 0 .8ex;border-left:1p=
x #ccc solid;padding-left:1ex;"><br>
Sent to CCL by: &quot;Fatemeh =A0Moosavi&quot; [fatemeh.moosavi[*]<a href=
=3D"http://gmail.com" target=3D"_blank">gmail.com</a>]<br>
Deal all<br>
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.<br>
Now, I need to run the same job for anion I (I-). However, there is the pro=
blem and I cannot solve it.<br>
In the output, I get this massage:<br>
Last state=3D&quot;Top&quot;<br>
=A0TCursr=3D =A0879 LCursr=3D =A0 =A00<br>
=A0Error reading general basis specification.<br>
=A0Error termination via Lnk1e in C:\G03W\l301.exe at Sun Nov 14 22:47:10 2=
010.<br>
=A0Job cpu time: =A00 days =A00 hours =A00 minutes =A05.0 seconds.<br>
=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<br>
<br>
My input file is:<br>
%chk=3DIg.chk<br>
%mem=3D6MW<br>
# b3lyp/gen opt freq<br>
<br>
Title Card Required<br>
<br>
-1 1<br>
=A0I<br>
<br>
=A01<br>
<br>
****<br>
I =A0 =A0 0<br>
S =A0 5 =A0 1.00<br>
=A0444750.0000000 =A0 =A0 =A0 =A0 =A0 =A0 =A00.0008900<br>
 =A066127.0000000 =A0 =A0 =A0 =A0 =A0 =A0 =A00.0069400<br>
 =A014815.0000000 =A0 =A0 =A0 =A0 =A0 =A0 =A00.0360900<br>
 =A0 4144.9000000 =A0 =A0 =A0 =A0 =A0 =A0 =A00.1356800<br>
 =A0 1361.2000000 =A0 =A0 =A0 =A0 =A0 =A0 =A00.3387800<br>
S =A0 2 =A0 1.00<br>
 =A0 =A0508.4400000 =A0 =A0 =A0 =A0 =A0 =A0 =A00.4365900<br>
 =A0 =A0209.5900000 =A0 =A0 =A0 =A0 =A0 =A0 =A00.1837500<br>
S =A0 1 =A0 1.00<br>
 =A0 =A0 81.9590000 =A0 =A0 =A0 =A0 =A0 =A0 =A01.0000000<br>
S =A0 1 =A0 1.00<br>
 =A0 =A0 36.8050000 =A0 =A0 =A0 =A0 =A0 =A0 =A01.0000000<br>
S =A0 1 =A0 1.00<br>
 =A0 =A0 13.4950000 =A0 =A0 =A0 =A0 =A0 =A0 =A01.0000000<br>
S =A0 1 =A0 1.00<br>
 =A0 =A0 =A06.8859000 =A0 =A0 =A0 =A0 =A0 =A0 =A01.0000000<br>
S =A0 1 =A0 1.00<br>
 =A0 =A0 =A02.5520000 =A0 =A0 =A0 =A0 =A0 =A0 =A01.0000000<br>
S =A0 1 =A0 1.00<br>
 =A0 =A0 =A01.2088000 =A0 =A0 =A0 =A0 =A0 =A0 =A01.0000000<br>
S =A0 1 =A0 1.00<br>
 =A0 =A0 =A00.2734000 =A0 =A0 =A0 =A0 =A0 =A0 =A01.0000000<br>
S =A0 1 =A0 1.00<br>
 =A0 =A0 =A00.1009000 =A0 =A0 =A0 =A0 =A0 =A0 =A01.0000000<br>
P =A0 4 =A0 1.00<br>
 =A0 2953.6000000 =A0 =A0 =A0 =A0 =A0 =A0 =A00.0122100<br>
 =A0 =A0712.6100000 =A0 =A0 =A0 =A0 =A0 =A0 =A00.0858700<br>
 =A0 =A0236.7100000 =A0 =A0 =A0 =A0 =A0 =A0 =A00.2949300<br>
 =A0 =A0 92.6310000 =A0 =A0 =A0 =A0 =A0 =A0 =A00.4784900<br>
P =A0 1 =A0 1.00<br>
 =A0 =A0 39.7320000 =A0 =A0 =A0 =A0 =A0 =A0 =A01.0000000<br>
P =A0 1 =A0 1.00<br>
 =A0 =A0 17.2730000 =A0 =A0 =A0 =A0 =A0 =A0 =A01.0000000<br>
P =A0 1 =A0 1.00<br>
 =A0 =A0 =A07.9570000 =A0 =A0 =A0 =A0 =A0 =A0 =A01.0000000<br>
P =A0 1 =A0 1.00<br>
 =A0 =A0 =A03.1529000 =A0 =A0 =A0 =A0 =A0 =A0 =A01.0000000<br>
P =A0 1 =A0 1.00<br>
 =A0 =A0 =A01.3328000 =A0 =A0 =A0 =A0 =A0 =A0 =A01.0000000<br>
P =A0 1 =A0 1.00<br>
 =A0 =A0 =A00.4947000 =A0 =A0 =A0 =A0 =A0 =A0 =A01.0000000<br>
P =A0 1 =A0 1.00<br>
 =A0 =A0 =A00.2160000 =A0 =A0 =A0 =A0 =A0 =A0 =A01.0000000<br>
P =A0 1 =A0 1.00<br>
 =A0 =A0 =A00.0829300 =A0 =A0 =A0 =A0 =A0 =A0 =A01.0000000<br>
D =A0 3 =A0 1.00<br>
 =A0 =A0261.9500000 =A0 =A0 =A0 =A0 =A0 =A0 =A00.0314400<br>
 =A0 =A0 76.7340000 =A0 =A0 =A0 =A0 =A0 =A0 =A00.1902800<br>
 =A0 =A0 27.5510000 =A0 =A0 =A0 =A0 =A0 =A0 =A00.4724700<br>
D =A0 1 =A0 1.00<br>
 =A0 =A0 10.6060000 =A0 =A0 =A0 =A0 =A0 =A0 =A01.0000000<br>
D =A0 1 =A0 1.00<br>
 =A0 =A0 =A03.4217000 =A0 =A0 =A0 =A0 =A0 =A0 =A01.0000000<br>
D =A0 1 =A0 1.00<br>
 =A0 =A0 =A01.1370000 =A0 =A0 =A0 =A0 =A0 =A0 =A01.0000000<br>
D =A0 1 =A0 1.00<br>
 =A0 =A0 =A00.3020000 =A0 =A0 =A0 =A0 =A0 =A0 =A01.0000000<br>
****<br>
<br>
Would any one please advise me to be able run this job successfully?<br>
<br>
Great appreciation for the suggestions and thanks in advance<br>
<br>
Best regards<br>
F. Moosavi<br>
PhD student in Physical Chemistry<br>
Department of Chemistry<br>
Shiraz University<br>
Shiraz, 71454<br>
Iran<br>
fatemeh.moosavi .. <a href=3D"http://gmail.com" target=3D"_blank">gmail.com=
</a><br>
<br>
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--000e0cd30afea62c0a04965da7ad--


From owner-chemistry@ccl.net Wed Dec  1 23:07:00 2010
From: "nijamudheen a apchnijam:_:gmail.com" <owner-chemistry|,|server.ccl.net>
To: CCL
Subject: CCL:G: keyword GEN for iodide anion
Message-Id: <-43255-101201215654-23288-r8LTHNWz8Xpd1vUHsYy0Fw|,|server.ccl.net>
X-Original-From: nijamudheen a <apchnijam%a%gmail.com>
Content-Type: multipart/alternative; boundary=0016e6d7e96875bca70496649240
Date: Thu, 2 Dec 2010 08:26:44 +0530
MIME-Version: 1.0


Sent to CCL by: nijamudheen a [apchnijam%x%gmail.com]
--0016e6d7e96875bca70496649240
Content-Type: text/plain; charset=ISO-8859-1

Dear Fatemeh  Moosavi,

 go through this link
 http://wanglab.bu.edu/g03guide/G03Guide/www.gaussian.com/g_ur/k_pseudo.htm
See the sample input given below


%chk=tfa_complex_int.chk
%mem=200MW
# opt freq rb3lyp/gen pseudo=read

Title Card Required

0 1
 Au                 1.25702900    0.02768900   -0.48637900
 N                  2.23605600    1.79959000   -0.10315500
 N                 -0.33935200    1.07801500   -1.25122900
 N                  0.33990400   -1.74142400   -1.00845800
 N                  2.91983800   -1.02228900    0.13359500
 C                  1.72912000    3.07752300   -0.31843800
 C                  3.49680700    1.92955300    0.46875700
 C                 -0.95180700   -1.87081900   -1.50640800
 C                  0.85456100   -3.01923700   -0.82171800
 C                 -0.47153600    2.46083600   -1.28324000
 C                 -1.53006300    0.52672200   -1.71189700
 C                  4.07985000   -0.47340200    0.66909500
 C                  3.05810000   -2.40710600    0.14072700
 C                  2.71245700    4.04350000    0.12976400
 H                 -0.84476200    2.08339900    2.22861300
 C                 -0.15688500   -0.01816900    1.94211800
 C                 -0.70368500   -1.24313700    2.58133900
 H                 -0.00389300   -1.88455800    3.12311200
 H                 -1.33811300   -1.79789600    1.87319900
 C                 -5.19145000    0.05268300    0.08222700
 F                 -6.38947500   -0.50583400    0.54700000
 F                 -5.44430000    1.42040400   -0.12666300
 F                 -5.00129300   -0.48199000   -1.21934100
 C                 -3.97698100   -0.21356200    1.05691600
 O                 -3.17409900   -1.13361800    0.68338400
 O                 -3.97901600    0.54246000    2.08477800

H C N O F 0
6-31+g(d,p)
****
Au 0
lanl2dz
****

Au 0
lanl2dz





On Thu, Dec 2, 2010 at 12:11 AM, Abu Asaduzzaman a.asaduzzaman##gmail.com <
owner-chemistry*o*ccl.net> wrote:

> 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 <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>> E-mail to subscribers: CHEMISTRY:+:ccl.net or use:>>
>> E-mail to administrators: CHEMISTRY-REQUEST:+:ccl.net or use>>
>>
>>
>


-- 
With Best Regards,

************************************
NIJAMUDHEEN. A
PROJECT FELLOW
IISER, THIRUVANANTHAPURAM-695016
INDIA.
PH: 91-9995642629
EMAIL: apchnijam*o*gmail.com
*************************************

Every move is a treasure to be spent for the best reasons - Svetozar
Gligoric

--0016e6d7e96875bca70496649240
Content-Type: text/html; charset=ISO-8859-1
Content-Transfer-Encoding: quoted-printable

<div dir=3D"ltr"><br>Dear Fatemeh =A0Moosavi,<br><br>=A0go through this lin=
k<br>=A0<a href=3D"http://wanglab.bu.edu/g03guide/G03Guide/www.gaussian.com=
/g_ur/k_pseudo.htm">http://wanglab.bu.edu/g03guide/G03Guide/www.gaussian.co=
m/g_ur/k_pseudo.htm</a><br>
See the sample input given below<br><br><br>%chk=3Dtfa_complex_int.chk<br>%=
mem=3D200MW<br># opt freq rb3lyp/gen pseudo=3Dread<br><br>Title Card Requir=
ed<br><br>0 1<br>=A0Au=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 1.25=
702900=A0=A0=A0 0.02768900=A0=A0 -0.48637900<br>
=A0N=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 2.23605600=A0=A0=A0=
 1.79959000=A0=A0 -0.10315500<br>=A0N=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=
=A0=A0=A0=A0 -0.33935200=A0=A0=A0 1.07801500=A0=A0 -1.25122900<br>=A0N=A0=
=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 0.33990400=A0=A0 -1.741424=
00=A0=A0 -1.00845800<br>=A0N=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=
=A0=A0 2.91983800=A0=A0 -1.02228900=A0=A0=A0 0.13359500<br>
=A0C=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 1.72912000=A0=A0=A0=
 3.07752300=A0=A0 -0.31843800<br>=A0C=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=
=A0=A0=A0=A0=A0 3.49680700=A0=A0=A0 1.92955300=A0=A0=A0 0.46875700<br>=A0C=
=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 -0.95180700=A0=A0 -1.87081=
900=A0=A0 -1.50640800<br>=A0C=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=
=A0=A0 0.85456100=A0=A0 -3.01923700=A0=A0 -0.82171800<br>
=A0C=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 -0.47153600=A0=A0=A0 2=
.46083600=A0=A0 -1.28324000<br>=A0C=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=
=A0=A0=A0 -1.53006300=A0=A0=A0 0.52672200=A0=A0 -1.71189700<br>=A0C=A0=A0=
=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 4.07985000=A0=A0 -0.47340200=
=A0=A0=A0 0.66909500<br>=A0C=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=
=A0=A0 3.05810000=A0=A0 -2.40710600=A0=A0=A0 0.14072700<br>
=A0C=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 2.71245700=A0=A0=A0=
 4.04350000=A0=A0=A0 0.12976400<br>=A0H=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=
=A0=A0=A0=A0 -0.84476200=A0=A0=A0 2.08339900=A0=A0=A0 2.22861300<br>=A0C=A0=
=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 -0.15688500=A0=A0 -0.01816900=
=A0=A0=A0 1.94211800<br>=A0C=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=
=A0 -0.70368500=A0=A0 -1.24313700=A0=A0=A0 2.58133900<br>
=A0H=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 -0.00389300=A0=A0 -1.8=
8455800=A0=A0=A0 3.12311200<br>=A0H=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=
=A0=A0=A0 -1.33811300=A0=A0 -1.79789600=A0=A0=A0 1.87319900<br>=A0C=A0=A0=
=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 -5.19145000=A0=A0=A0 0.05268300=
=A0=A0=A0 0.08222700<br>=A0F=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=
=A0 -6.38947500=A0=A0 -0.50583400=A0=A0=A0 0.54700000<br>
=A0F=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 -5.44430000=A0=A0=A0 1=
.42040400=A0=A0 -0.12666300<br>=A0F=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=
=A0=A0=A0 -5.00129300=A0=A0 -0.48199000=A0=A0 -1.21934100<br>=A0C=A0=A0=A0=
=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 -3.97698100=A0=A0 -0.21356200=A0=A0=
=A0 1.05691600<br>=A0O=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 -3.1=
7409900=A0=A0 -1.13361800=A0=A0=A0 0.68338400<br>
=A0O=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 -3.97901600=A0=A0=A0 0=
.54246000=A0=A0=A0 2.08477800<br><br>H C N O F 0<br>6-31+g(d,p)<br>****<br>=
Au 0<br>lanl2dz<br>****<br><br>Au 0<br>lanl2dz<br><br><br>=A0=A0=A0=A0=A0=
=A0=A0=A0=A0=A0=A0=A0=A0=A0 <br><br><br><div class=3D"gmail_quote">On Thu, =
Dec 2, 2010 at 12:11 AM, Abu Asaduzzaman a.asaduzzaman##<a href=3D"http://g=
mail.com">gmail.com</a> <span dir=3D"ltr">&lt;<a href=3D"mailto:owner-chemi=
stry*o*ccl.net">owner-chemistry*o*ccl.net</a>&gt;</span> wrote:<br>
<blockquote class=3D"gmail_quote" style=3D"margin: 0pt 0pt 0pt 0.8ex; borde=
r-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">Just remove the f=
irst four stars (****) after the geometry specification.<br><br><div class=
=3D"gmail_quote">
<div><div></div><div class=3D"h5">On Wed, Dec 1, 2010 at 11:02 AM, Fatemeh =
Moosavi fatemeh.moosavi/./<a href=3D"http://gmail.com" target=3D"_blank">gm=
ail.com</a> <span dir=3D"ltr">&lt;<a href=3D"mailto:owner-chemistry:+:ccl.n=
et" target=3D"_blank">owner-chemistry:+:ccl.net</a>&gt;</span> wrote:<br>

</div></div><blockquote class=3D"gmail_quote" style=3D"margin: 0pt 0pt 0pt =
0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;"><div>=
<div></div><div class=3D"h5"><br>
Sent to CCL by: &quot;Fatemeh =A0Moosavi&quot; [fatemeh.moosavi[*]<a href=
=3D"http://gmail.com" target=3D"_blank">gmail.com</a>]<br>
Deal all<br>
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.<br>
Now, I need to run the same job for anion I (I-). However, there is the pro=
blem and I cannot solve it.<br>
In the output, I get this massage:<br>
Last state=3D&quot;Top&quot;<br>
=A0TCursr=3D =A0879 LCursr=3D =A0 =A00<br>
=A0Error reading general basis specification.<br>
=A0Error termination via Lnk1e in C:\G03W\l301.exe at Sun Nov 14 22:47:10 2=
010.<br>
=A0Job cpu time: =A00 days =A00 hours =A00 minutes =A05.0 seconds.<br>
=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<br>
<br>
My input file is:<br>
%chk=3DIg.chk<br>
%mem=3D6MW<br>
# b3lyp/gen opt freq<br>
<br>
Title Card Required<br>
<br>
-1 1<br>
=A0I<br>
<br>
=A01<br>
<br>
****<br>
I =A0 =A0 0<br>
S =A0 5 =A0 1.00<br>
=A0444750.0000000 =A0 =A0 =A0 =A0 =A0 =A0 =A00.0008900<br>
 =A066127.0000000 =A0 =A0 =A0 =A0 =A0 =A0 =A00.0069400<br>
 =A014815.0000000 =A0 =A0 =A0 =A0 =A0 =A0 =A00.0360900<br>
 =A0 4144.9000000 =A0 =A0 =A0 =A0 =A0 =A0 =A00.1356800<br>
 =A0 1361.2000000 =A0 =A0 =A0 =A0 =A0 =A0 =A00.3387800<br>
S =A0 2 =A0 1.00<br>
 =A0 =A0508.4400000 =A0 =A0 =A0 =A0 =A0 =A0 =A00.4365900<br>
 =A0 =A0209.5900000 =A0 =A0 =A0 =A0 =A0 =A0 =A00.1837500<br>
S =A0 1 =A0 1.00<br>
 =A0 =A0 81.9590000 =A0 =A0 =A0 =A0 =A0 =A0 =A01.0000000<br>
S =A0 1 =A0 1.00<br>
 =A0 =A0 36.8050000 =A0 =A0 =A0 =A0 =A0 =A0 =A01.0000000<br>
S =A0 1 =A0 1.00<br>
 =A0 =A0 13.4950000 =A0 =A0 =A0 =A0 =A0 =A0 =A01.0000000<br>
S =A0 1 =A0 1.00<br>
 =A0 =A0 =A06.8859000 =A0 =A0 =A0 =A0 =A0 =A0 =A01.0000000<br>
S =A0 1 =A0 1.00<br>
 =A0 =A0 =A02.5520000 =A0 =A0 =A0 =A0 =A0 =A0 =A01.0000000<br>
S =A0 1 =A0 1.00<br>
 =A0 =A0 =A01.2088000 =A0 =A0 =A0 =A0 =A0 =A0 =A01.0000000<br>
S =A0 1 =A0 1.00<br>
 =A0 =A0 =A00.2734000 =A0 =A0 =A0 =A0 =A0 =A0 =A01.0000000<br>
S =A0 1 =A0 1.00<br>
 =A0 =A0 =A00.1009000 =A0 =A0 =A0 =A0 =A0 =A0 =A01.0000000<br>
P =A0 4 =A0 1.00<br>
 =A0 2953.6000000 =A0 =A0 =A0 =A0 =A0 =A0 =A00.0122100<br>
 =A0 =A0712.6100000 =A0 =A0 =A0 =A0 =A0 =A0 =A00.0858700<br>
 =A0 =A0236.7100000 =A0 =A0 =A0 =A0 =A0 =A0 =A00.2949300<br>
 =A0 =A0 92.6310000 =A0 =A0 =A0 =A0 =A0 =A0 =A00.4784900<br>
P =A0 1 =A0 1.00<br>
 =A0 =A0 39.7320000 =A0 =A0 =A0 =A0 =A0 =A0 =A01.0000000<br>
P =A0 1 =A0 1.00<br>
 =A0 =A0 17.2730000 =A0 =A0 =A0 =A0 =A0 =A0 =A01.0000000<br>
P =A0 1 =A0 1.00<br>
 =A0 =A0 =A07.9570000 =A0 =A0 =A0 =A0 =A0 =A0 =A01.0000000<br>
P =A0 1 =A0 1.00<br>
 =A0 =A0 =A03.1529000 =A0 =A0 =A0 =A0 =A0 =A0 =A01.0000000<br>
P =A0 1 =A0 1.00<br>
 =A0 =A0 =A01.3328000 =A0 =A0 =A0 =A0 =A0 =A0 =A01.0000000<br>
P =A0 1 =A0 1.00<br>
 =A0 =A0 =A00.4947000 =A0 =A0 =A0 =A0 =A0 =A0 =A01.0000000<br>
P =A0 1 =A0 1.00<br>
 =A0 =A0 =A00.2160000 =A0 =A0 =A0 =A0 =A0 =A0 =A01.0000000<br>
P =A0 1 =A0 1.00<br>
 =A0 =A0 =A00.0829300 =A0 =A0 =A0 =A0 =A0 =A0 =A01.0000000<br>
D =A0 3 =A0 1.00<br>
 =A0 =A0261.9500000 =A0 =A0 =A0 =A0 =A0 =A0 =A00.0314400<br>
 =A0 =A0 76.7340000 =A0 =A0 =A0 =A0 =A0 =A0 =A00.1902800<br>
 =A0 =A0 27.5510000 =A0 =A0 =A0 =A0 =A0 =A0 =A00.4724700<br>
D =A0 1 =A0 1.00<br>
 =A0 =A0 10.6060000 =A0 =A0 =A0 =A0 =A0 =A0 =A01.0000000<br>
D =A0 1 =A0 1.00<br>
 =A0 =A0 =A03.4217000 =A0 =A0 =A0 =A0 =A0 =A0 =A01.0000000<br>
D =A0 1 =A0 1.00<br>
 =A0 =A0 =A01.1370000 =A0 =A0 =A0 =A0 =A0 =A0 =A01.0000000<br>
D =A0 1 =A0 1.00<br>
 =A0 =A0 =A00.3020000 =A0 =A0 =A0 =A0 =A0 =A0 =A01.0000000<br>
****<br>
<br>
Would any one please advise me to be able run this job successfully?<br>
<br>
Great appreciation for the suggestions and thanks in advance<br>
<br>
Best regards<br>
F. Moosavi<br>
PhD student in Physical Chemistry<br>
Department of Chemistry<br>
Shiraz University<br>
Shiraz, 71454<br>
Iran<br>
fatemeh.moosavi .. <a href=3D"http://gmail.com" target=3D"_blank">gmail.com=
</a><br>
<br>
<br>
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