From owner-chemistry@ccl.net Thu Oct  6 01:54:00 2011
From: "Arne Dieckmann adieckma _ googlemail.com" <owner-chemistry- -server.ccl.net>
To: CCL
Subject: CCL:G: water frequencies
Message-Id: <-45590-111006015323-20349-Xepe/52SZEji7/uTnHkX+A- -server.ccl.net>
X-Original-From: Arne Dieckmann <adieckma]=[googlemail.com>
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Date: Wed, 5 Oct 2011 22:53:14 -0700
Mime-Version: 1.0 (Apple Message framework v1244.3)


Sent to CCL by: Arne Dieckmann [adieckma#,#googlemail.com]
Hi all, 

I have encountered a strange problem when trying to compute vibrational frequencies for a single water molecule using Gaussian. With M06-2X/6-31+G** I obtain the following frequencies: 

Vacuum: 
 Low frequencies ---    0.0023    0.0024    0.0029   53.1274  100.4210  117.3137
 Low frequencies --- 1598.3803 3882.8382 4007.5723


Solution (SMD solvent model for water): 
 Low frequencies --- -285.1087 -152.5958 -100.2041    0.0026    0.0031    0.0034
 Low frequencies --- 1561.9475 3836.9238 3933.4476

What is wrong here with the translational and rotational degrees of freedom? B3LYP vacuum frequencies using the same basis set are fine. However, B3LYP + SMD or CPCM for water again gives non-zero frequencies for translation or rotation. Any ideas on that? A similar thing occurs for hydroxide. 


Cheers, 
Arne


From owner-chemistry@ccl.net Thu Oct  6 04:44:01 2011
From: "Joaquin Calbo HimPhoenixCCL=gmail.com" <owner-chemistry{:}server.ccl.net>
To: CCL
Subject: CCL:G: Gaussian Fragments Problem
Message-Id: <-45591-111006044206-10375-Opfp0RYGtTO3gCZ2VNCYdg{:}server.ccl.net>
X-Original-From: "Joaquin  Calbo" <HimPhoenixCCL=-=gmail.com>
Date: Thu, 6 Oct 2011 04:42:04 -0400


Sent to CCL by: "Joaquin  Calbo" [HimPhoenixCCL##gmail.com]
Dear Gaussian partners,

I have encountered a problem while doing a fragment calculation in order to localize the charge in one part of the molecule. The molecule of interest is one that will probably be a mixed valence system. Anyway I tried some tests with the biphenyl (the example molecule used in Gaussian 09 manual).

Input:

#p ub3lyp/6-31g guess=(only,fragment=2)

title

-1,2 -1,2 0,1
C(fragment=1)       -0.910370452     -2.872100001      0.802600220
C(fragment=1)       -0.910370661     -1.470699999      0.802599984
C(fragment=1)        0.000000000     -0.770000004      0.000000000
C(fragment=1)        0.910370661     -1.470699999     -0.802599984
C(fragment=1)        0.910370452     -2.872100001     -0.802600220
C(fragment=1)        0.000000000     -3.572800004      0.000000000
H(fragment=1)       -1.605458701     -3.407100000      1.415403064
H(fragment=1)       -1.605459143     -0.935700002      1.415402560
H(fragment=1)        1.605459143     -0.935700002     -1.415402560
H(fragment=1)        1.605458701     -3.407100000     -1.415403064
H(fragment=1)        0.000000000     -4.642800001      0.000000000
C(fragment=2)        0.000000000      0.770000004      0.000000000
C(fragment=2)        0.910370661      1.470699999      0.802599984
C(fragment=2)       -0.910370661      1.470699999     -0.802599984
C(fragment=2)        0.910370452      2.872100001      0.802600220
C(fragment=2)       -0.910370452      2.872100001     -0.802600220
C(fragment=2)        0.000000000      3.572800004      0.000000000
H(fragment=2)       -1.605459143      0.935700002     -1.415402560
H(fragment=2)        1.605459143      0.935700002      1.415402560
H(fragment=2)        1.605458701      3.407100000      1.415403064
H(fragment=2)       -1.605458701      3.407100000     -1.415403064
H(fragment=2)        0.000000000      4.642800001      0.000000000
 

Error: 

..
    21 H(1)   Bbb    -0.0020    -1.076    -0.384    -0.359  0.7535 -0.6574 -0.0010
              Bcc     0.0134     7.146     2.550     2.384  0.5596  0.6405  0.5259

              Baa    -0.0036    -1.921    -0.686    -0.641  0.7492 -0.6623  0.0000
    22 H(1)   Bbb    -0.0008    -0.405    -0.144    -0.135  0.6623  0.7492  0.0000
              Bcc     0.0044     2.326     0.830     0.776  0.0000  0.0000  1.0000


 ---------------------------------------------------------------------------------

 No NMR shielding tensors so no spin-rotation constants.
 Leave Link  601 at Thu Oct  6 10:32:07 2011, MaxMem= 1476395008 cpu:       3.3
 (Enter /soft/g09.a02/g09/l122.exe)
 Counterpoise: doing MCBS calculation for fragment   1
 Leave Link  122 at Thu Oct  6 10:32:07 2011, MaxMem= 1476395008 cpu:       0.0
 (Enter /soft/g09.a02/g09/l301.exe)
 Basis read from rwf:  (6D, 7F)
 No pseudopotential information found on rwf file.
 The combination of multiplicity 2 and    42 electrons is impossible.
 Error termination via Lnk1e in /soft/g09.a02/g09/l301.exe at Thu Oct  6 10:32:07 2011.
 Job cpu time:  0 days  0 hours  0 minutes 20.3 seconds.
 File lengths (MBytes):  RWF=     10 Int=      0 D2E=      0 Chk=     65 Scr=      1


Gaussian tries to do a counterpoise calculation, searches info about pseudopotentials and prints all the MOs (not showed) although I did not ordered to do it.

Any suggestion would be really appreciate,
Joaqun


From owner-chemistry@ccl.net Thu Oct  6 05:18:00 2011
From: "Andrea Lombardi ebiu2005[]gmail.com" <owner-chemistry|*|server.ccl.net>
To: CCL
Subject: CCL: Jean-Claude Rayez's Special Issue: dead line shift
Message-Id: <-45592-111006050736-1655-tRX3eNCk5kk+8TINZhPdgA|*|server.ccl.net>
X-Original-From: "Andrea  Lombardi" <ebiu2005]^[gmail.com>
Date: Thu, 6 Oct 2011 05:07:35 -0400


Sent to CCL by: "Andrea  Lombardi" [ebiu2005=-=gmail.com]
***********************************************************
Dear Colleagues,

It was our pleasure to announce months ago that we are organizing the
publication of a special issue in honor of Prof. Jean-Claude Rayez's
achievements in the journal "Computational and Theoretical Chemistry"
(formerly known as: Journal of Molecular Structure: THEOCHEM).

The overall theme is "Chemical reactivity: from accurate theories to simple
models". It is thus broad enough for researchers in molecular dynamics or
electronic structure of small to large systems, within gas or condensed
phases, to be able to contribute.

The deadline for submitting manuscripts was initially end of September.
However, it is more convenient for several colleagues to shift the dead
line to end of October.

Contributors are refered to the author guide at

http://www.elsevier.com/wps/find/journaldescription.cws_home/724323/authorinstructions

They will have to upload their papers by selecting "Rayez Issue on Reactivity"
in the drop down menu in EES submission page.

We are looking forward to see your contributions in Jean-Claude special issue.

All the best,

The Guest Editors,

Laurent Bonnet, Bordeaux University/CNRS, France
Email : l.bonnet/./ism.u-bordeaux1.fr

Pascal Larregaray, Bordeaux University/CNRS, France
Email : p.larregaray/./ism.u-bordeaux1.fr

Vincenzo Aquilanti, University of Perugia, Italy
Email : aquila/./dyn.unipg.it, vincenzoaquilanti/./yahoo.it


From owner-chemistry@ccl.net Thu Oct  6 07:18:00 2011
From: "James McDonagh jm222[-]st-andrews.ac.uk" <owner-chemistry#%#server.ccl.net>
To: CCL
Subject: CCL:G: dG of solvation standard state corrections
Message-Id: <-45593-111006071022-18715-ATFRtM6U9SIKoNCZnEShYQ#%#server.ccl.net>
X-Original-From: "James   McDonagh" <jm222%a%st-andrews.ac.uk>
Date: Thu, 6 Oct 2011 07:10:20 -0400


Sent to CCL by: "James   McDonagh" [jm222 : st-andrews.ac.uk]
Dear CCL subscribers, 
                      I'm currently working with G09 using continuum solvation 
models to calculate dG of solvation. I am trying to establish which standard 
state conventions are used by IEFPCM and SMD in such calculations? 

In the SMD methods paper I noted there to be a correction of 1.89kcal/mol for a 
standard state change from 1 atm to 1 mol/L. Can anyone tell me if this is  
included in the Gaussian implementation or needs to be added by the user?  


Many thanks in advance, 

James


From owner-chemistry@ccl.net Thu Oct  6 08:05:00 2011
From: "Christopher Cramer cramer .. umn.edu" <owner-chemistry]*[server.ccl.net>
To: CCL
Subject: CCL:G: dG of solvation standard state corrections
Message-Id: <-45594-111006080344-2253-K8wgSODFPx0usDUPH/zwoQ]*[server.ccl.net>
X-Original-From: Christopher Cramer <cramer__umn.edu>
Content-Transfer-Encoding: 8bit
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Date: Thu, 6 Oct 2011 07:03:36 -0500
Mime-Version: 1.0 (Apple Message framework v1084)


Sent to CCL by: Christopher Cramer [cramer||umn.edu]
Gaussian, and as far as I know every solvation model implemented in any code, anywhere, computes the 1 M --> 1 M standard-state free energy of solvation. Standard-state adjustments are a user responsibility...

For additional discussion of constructing partition functions (the 1.89 kcal/mol term mentioned below comes from an adjustment of the translational partition function from 1 atm to 1 M standard "concentration" (1 atm specifies a concentration if one assumes ideal-gas-like behavior)), CCL subscribers may be interested in doi: 10.1021/jp205508z

Chris


On Oct 6, 2011, at 6:10 AM, James McDonagh jm222[-]st-andrews.ac.uk wrote:

> 
> Sent to CCL by: "James   McDonagh" [jm222 : st-andrews.ac.uk]
> Dear CCL subscribers, 
>                      I'm currently working with G09 using continuum solvation 
> models to calculate dG of solvation. I am trying to establish which standard 
> state conventions are used by IEFPCM and SMD in such calculations? 
> 
> In the SMD methods paper I noted there to be a correction of 1.89kcal/mol for a 
> standard state change from 1 atm to 1 mol/L. Can anyone tell me if this is  
> included in the Gaussian implementation or needs to be added by the user?  
> 
> 
> Many thanks in advance, 
> 
> James> 
> 

--

Christopher J. Cramer
Elmore H. Northey Professor
University of Minnesota
Department of Chemistry
207 Pleasant St. SE
Minneapolis, MN 55455-0431
--------------------------
Phone:  (612) 624-0859 || FAX:  (612) 626-7541
Mobile: (952) 297-2575
email:  cramer:_:umn.edu
jabber:  cramer:_:jabber.umn.edu
http://pollux.chem.umn.edu/~cramer
(website includes information about the textbook "Essentials
    of Computational Chemistry:  Theories and Models, 2nd Edition")


From owner-chemistry@ccl.net Thu Oct  6 08:40:00 2011
From: "Vera Cathrine vera.cathrine[*]yahoo.com" <owner-chemistry|server.ccl.net>
To: CCL
Subject: CCL: G09: Internal input file was deleted!
Message-Id: <-45595-111006081617-25839-ozpQPf2HSyyzuzE0tQK06w|server.ccl.net>
X-Original-From: "Vera  Cathrine" <vera.cathrine*|*yahoo.com>
Date: Thu, 6 Oct 2011 08:16:15 -0400


Sent to CCL by: "Vera  Cathrine" [vera.cathrine^-^yahoo.com]
I am going to do frequency calculation on exited state. my route section is as following:

%rwf=s1-nm
%nosave
%mem=1700mb
%chk=s1-nm
#p  freq=(noraman,hpmodes,savenm)  td b3lyp/6-31g(d) geom=connectivity nosym iop(7/33=1) 



But my job dies by issuing this message:



 Linear equations converged to 1.000D-10 1.000D-09 after    32 iterations.
 End of Minotr Frequency-dependent properties file   721 does not exist.
 End of Minotr Frequency-dependent properties file   722 does not exist.
 Leave Link 1002 at Mon Sep  5 04:12:08 2011, MaxMem=  222822400 cpu:    7654.3
 Internal input file was deleted!
 Error termination via Lnk1e at Mon Sep  5 04:12:08 2011.

I have not deleted any scratch file. I would appreciate if anybody can help me to find out whats going on here?

Best regards,
Vera


From owner-chemistry@ccl.net Thu Oct  6 09:17:00 2011
From: "Y. Yuan echemistry+*+yahoo.com" <owner-chemistry^server.ccl.net>
To: CCL
Subject: CCL: Chemsitry Structure Drawing Tools in Linux environment
Message-Id: <-45596-111005213544-14387-nhrbNkW+6K6SJmII6pRbxA^server.ccl.net>
X-Original-From: "Y. Yuan" <echemistry+*+yahoo.com>
Content-Type: multipart/alternative; boundary="-820900331-2073755729-1317864934=:7316"
Date: Wed, 5 Oct 2011 18:35:34 -0700 (PDT)
MIME-Version: 1.0


Sent to CCL by: "Y. Yuan" [echemistry*_*yahoo.com]
---820900331-2073755729-1317864934=:7316
Content-Type: text/plain; charset=iso-8859-1
Content-Transfer-Encoding: quoted-printable

Hi Daniel,=0A=0AJSDraw (=A0http://www.olncloud.com/oln/jsdraw/=A0) is a web=
 application on the cloud. =A0You won't need to install anything. =A0Just o=
pen your browser, draw it. =A0Then you can save them to your disc. =A0With =
OLN Cloud (=A0https://www.olncloud.com/oln/=A0), you can store data on the =
cloud.=0A=0ATony Yuan=0AScilligence=0A=0A=0A_______________________________=
_=0AFrom: Daniel Glossman-Mitnik dglossman%%gmail.com <owner-chemistry[#]ccl.=
net>=0ATo: "Yuan, Tony " <echemistry[#]yahoo.com>=0ASent: Wednesday, =
October 5, 2011 3:39 PM=0ASubject: CCL: Chemsitry Structure Drawing Tools i=
n Linux environment=0A=0A=0AHello,=0A=0AAlthough I have been checking the W=
eb pages you mentioned, I could not find any software=A0=0Afor the Ipad (al=
though they say that works on it). I have checked the Scilligence web page =
too.=0ACan you help me in getting these apps for the Ipad?=0A=0ABest regard=
s,=0A=0ADaniel=0A=0A=0A****************************************************=
***********************************************************=0ADr. Daniel Gl=
ossman-Mitnik=0ACentro de Investigaci=F3n en Materiales Avanzados, SC=0ADep=
artamento de Simulaci=F3n Computacional y Modelado Molecular=0AMiguel de Ce=
rvantes 120 - Comp. Ind. Chihuahua - Chihuahua, Chih 31109, Mexico=0APhone:=
 +52 614 4391151=A0=A0 Secretary/FAX: +52 614 4391130=A0 =A0 Lab: +52 614 4=
394805=0AE-mail:=A0 daniel.glossman]^[cimav.edu.mx=A0 =A0 =A0 =A0 =A0 dglos=
sman]^[gmail.com=0AWWW:=A0 http://www.cimav.edu.mx/cv/daniel.glossman=0A=A0=
 =A0 =A0 =A0 =A0 =A0 =A0 http://blogs.cimav.edu.mx/daniel.glossman=0A******=
***************************************************************************=
******************************=0A=0A=0A=0A2011/10/5 Y. Yuan echemistry]|[ya=
hoo.com <owner-chemistry]^[ccl.net>=0A=0AHi=A0Parthi,=0A>=0A>=0A>Yes, there=
 are many alternatives:=0A>=0A>=0A>Try Javascript Chemical Structure Editor=
s, working on all platforms including iPad and other tablets=0A>1. JSDraw: =
http://www.jsdraw.com . And OLN Cloud lets you be able to save structures o=
n the cloud: http://www.olncloud.com=A0=0A>2. ChemWriter: http://www.chemwr=
iter.com=0A>=0A>=0A>And Java ones, but make sure you have Java, the right v=
ersion of Java, installed:=0A>1. JChemPaint=0A>2. Marvin=0A>=0A>=0A>=0A>=0A=
>Tony Yuan=0A>Scilligence=0A>http://www.scilligence.com/=0A>=0A>=0A>=0A>___=
_____________________________=0A>From: parthiban srinivasan coparthi[]rever=
seinformatics.com <owner-chemistry:ccl.net>=0A>To: "Yuan, Tony " <echemistr=
y:yahoo.com>=0A>Sent: Wednesday, October 5, 2011 4:47 AM=0A>Subject: CCL: C=
hemsitry Structure Drawing Tools in Linux environment=0A>=0A>=0A>Sent to CC=
L by: "parthiban=A0 srinivasan" [coparthi:+:reverseinformatics.com]=0A>Dear=
 Members=0A>=0A>We would like to move from WNIDOWS to LINUX platform. =0A>=
=0A>As you may know that the Chemistry structure drawing tools, viz ChemDra=
w=A0 and ISIS Draw, which are supported only by WINDOWS and not by LINUX.=
=A0 We would like to know the possibilities of working with these softwares=
 in linux environment. Alternately, are there=0A any equivalent softwares a=
vailable in the market which have all the features similar to ChemDraw and =
ISISDraw.=0A>=0A>Thank you very much in advance for your replies.=0A>=0A>Be=
st regards=0A>Parthi=0A>=0A>=0A>=0A>-=3D This is automatically added to eac=
h message by the mailing script =3D-=0A>the strange characters on the top l=
ine to the : sign. You can also=0A>look up the X-Original-From: line in the=
 mail header.=0A>=0A>E-mail to subscribers: CHEMISTRY:ccl.net or use:=0A>=
=A0 =A0 =A0=0A>=0A>E-mail t=
o administrators: CHEMISTRY-REQUEST:ccl.net or use=0A>=A0 =A0 =A0 http://ww=
w.ccl.net/cgi-bin/ccl/send_ccl_message=0A>=0A>=A0 =A0 =A0 http://www.ccl.ne=
t/chemistry/sub_unsub.shtml=0A>=0A>Before posting, check wait time at: http=
://www.ccl.net=0A>=0A=0A>Conferences: http://=
server.ccl.net/chemistry/announcements/conferences/=0A>=0A>Search Messages:=
 http://www.ccl.net/chemistry/searchccl/index.shtml=0A>=0A>=A0 =A0 =A0 http=
://www.ccl.net/spammers.txt=0A>=0A>RTFI: http://www.ccl.net/chemistry/about=
ccl/instructions/=0A>=0A>=0A>=0A>=0A>
---820900331-2073755729-1317864934=:7316
Content-Type: text/html; charset=iso-8859-1
Content-Transfer-Encoding: quoted-printable

<html><body><div style=3D"color:#000; background-color:#fff; font-family:ti=
mes new roman, new york, times, serif;font-size:12pt"><div><span>Hi Daniel,=
</span></div><div><span><br></span></div><div>JSDraw (&nbsp;<a href=3D"http=
://www.olncloud.com/oln/jsdraw/">http://www.olncloud.com/oln/jsdraw/</a>&nb=
sp;) is a web application on the cloud. &nbsp;You won't need to install any=
thing. &nbsp;Just open your browser, draw it. &nbsp;Then you can save them =
to your disc. &nbsp;With OLN Cloud (&nbsp;<a href=3D"https://www.olncloud.c=
om/oln/">https://www.olncloud.com/oln/</a>&nbsp;), you can store data on th=
e cloud.</div><div><br></div><div>Tony Yuan</div><div>Scilligence</div><div=
><br></div><div style=3D"font-size: 12pt; font-family: 'times new roman', '=
new york', times, serif; "><div style=3D"font-size: 12pt; font-family: 'tim=
es new roman', 'new york', times, serif; "><font size=3D"2" face=3D"Arial">=
<hr size=3D"1"><b><span style=3D"font-weight:bold;">From:</span></b> Daniel
 Glossman-Mitnik dglossman%%gmail.com &lt;owner-chemistry[#]ccl.net&gt;<br><b=
><span style=3D"font-weight: bold;">To:</span></b> "Yuan, Tony " &l=
t;echemistry[#]yahoo.com&gt;<br><b><span style=3D"font-weight: bold;">Sent:</=
span></b> Wednesday, October 5, 2011 3:39 PM<br><b><span style=3D"font-weig=
ht: bold;">Subject:</span></b> CCL: Chemsitry Structure Drawing Tools in Li=
nux environment<br></font><br>=0A<div id=3D"yiv1299307242">Hello,<div><br><=
/div><div>Although I have been checking the Web pages you mentioned, I coul=
d not find any software&nbsp;</div><div>for the Ipad (although they say tha=
t works on it). I have checked the Scilligence web page too.</div>=0A<div>C=
an you help me in getting these apps for the Ipad?</div><div><br></div><div=
>Best regards,</div><div><br></div><div>Daniel</div><div><br></div><div><br=
 clear=3D"all">************************************************************=
***************************************************<br>=0ADr. Daniel Glossm=
an-Mitnik<br>Centro de Investigaci=F3n en Materiales Avanzados, SC<br>Depar=
tamento de Simulaci=F3n Computacional y Modelado Molecular<br>Miguel de Cer=
vantes 120 - Comp. Ind. Chihuahua - Chihuahua, Chih 31109, Mexico<br>=0APho=
ne: +52 614 4391151&nbsp;&nbsp; Secretary/FAX: +52 614 4391130&nbsp; &nbsp;=
 Lab: +52 614 4394805<br>E-mail:&nbsp; <a rel=3D"nofollow" ymailto=3D"mailt=
o:daniel.glossman]^[cimav.edu.mx" target=3D"_blank" href=3D"mailto:daniel.g=
lossman]^[cimav.edu.mx">daniel.glossman]^[cimav.edu.mx</a>&nbsp; &nbsp; &nb=
sp; &nbsp; &nbsp; <a rel=3D"nofollow" ymailto=3D"mailto:dglossman]^[gmail.c=
om" target=3D"_blank" href=3D"mailto:dglossman]^[gmail.com">dglossman]^[gma=
il.com</a><br>=0AWWW:&nbsp; http://www.cimav.edu.mx/cv/daniel.glossman<br>&=
nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; http://blogs.cimav.edu.mx/d=
aniel.glossman<br>=0A******************************************************=
*********************************************************<br>=0A<br><br><di=
v class=3D"yiv1299307242gmail_quote">2011/10/5 Y. Yuan echemistry]|[<a rel=
=3D"nofollow" target=3D"_blank" href=3D"http://yahoo.com">yahoo.com</a> <sp=
an dir=3D"ltr">&lt;<a rel=3D"nofollow" ymailto=3D"mailto:owner-chemistry]^[=
ccl.net" target=3D"_blank" href=3D"mailto:owner-chemistry]^[ccl.net">owner-=
chemistry]^[ccl.net</a>&gt;</span><br><blockquote class=3D"yiv1299307242gma=
il_quote" style=3D"margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-lef=
t:1ex;">=0A<div><div style=3D"color: rgb(0, 0, 0); background-color: rgb(25=
5, 255, 255); font-size: 12pt; font-family: 'times new roman', 'new york', =
times, serif; "><div>Hi&nbsp;Parthi,</div><div><br></div><div>Yes, there ar=
e many alternatives:</div><div><br></div><div>Try Javascript Chemical Struc=
ture Editors, working on all platforms including iPad and other tablets</di=
v>=0A<div>1. JSDraw: http://www.jsdraw.com . And OLN Cloud lets you be able=
 to save structures on the cloud: http://www.olncloud.com&nbsp;</div>=0A<di=
v>2. ChemWriter: http://www.chemwriter.com</div><div><br></div><div>And Jav=
a ones, but make sure you have Java, the right version of Java, installed:<=
/div><div>1. JChemPaint</div>=0A<div>2. Marvin</div><div><br></div><div><br=
></div><div>Tony Yuan</div><div>Scilligence</div><div>http://www.scilligenc=
e.com/</div><div><br></div><div style=3D"font-size:12pt;">=0A<div style=3D"=
font-size:12pt;"><font size=3D"2" face=3D"Arial"><hr size=3D"1"><b><span st=
yle=3D"font-weight:bold;">From:</span></b> parthiban srinivasan coparthi[]<=
a rel=3D"nofollow" target=3D"_blank" href=3D"http://reverseinformatics.com"=
>reverseinformatics.com</a> &lt;owner-chemistry:<a rel=3D"nofollow" target=
=3D"_blank" href=3D"http://ccl.net">ccl.net</a>&gt;<br>=0A<b><span style=3D=
"font-weight:bold;">To:</span></b> "Yuan, Tony " &lt;echemistry:<a rel=3D"n=
ofollow" target=3D"_blank" href=3D"http://yahoo.com">yahoo.com</a>&gt;<br><=
b><span style=3D"font-weight:bold;">Sent:</span></b> Wednesday, October 5, =
2011 4:47 AM<br>=0A<b><span style=3D"font-weight:bold;">Subject:</span></b>=
 CCL: Chemsitry Structure Drawing Tools in Linux environment<br></font><br>=
<br>Sent to CCL by: "parthiban&nbsp; srinivasan" [coparthi:+:<a rel=3D"nofo=
llow" target=3D"_blank" href=3D"http://reverseinformatics.com">reverseinfor=
matics.com</a>]<br>=0ADear Members<br> <br>We would like to move from WNIDO=
WS to LINUX platform. <br> <br>As you may know that the Chemistry structure=
 drawing tools, viz ChemDraw&nbsp; and ISIS Draw, which are supported only =
by WINDOWS and not by LINUX.&nbsp; We would like to know the possibilities =
of working with these softwares in linux environment. Alternately, are ther=
e=0A any equivalent softwares available in the market which have all the fe=
atures similar to ChemDraw and ISISDraw.<br> <br>Thank you very much in adv=
ance for your replies.<br> <br>Best regards<br>Parthi<br><br><br><br>-=3D T=
his is automatically added to each message by the mailing script =3D-<br>th=
e strange characters on the top line to the : sign. You can also<br>look up=
 the X-Original-From: line in the mail header.<br><br>E-mail to subscribers=
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/index.shtml<br><br>&nbsp; &nbsp; &nbsp;<br=
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><br></div></div></div></body></html>
---820900331-2073755729-1317864934=:7316--


From owner-chemistry@ccl.net Thu Oct  6 09:51:01 2011
From: "Alex Allardyce aa[#]chemaxon.com" <owner-chemistry . server.ccl.net>
To: CCL
Subject: CCL: Chemsitry Structure Drawing Tools in Linux environment
Message-Id: <-45597-111006092827-27574-T6FsOQWKflgh2XxN0vk1zQ . server.ccl.net>
X-Original-From: Alex Allardyce <aa[-]chemaxon.com>
Content-Type: multipart/alternative;
 boundary="------------010602010508060109050504"
Date: Thu, 06 Oct 2011 09:24:25 -0400
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Sent to CCL by: Alex Allardyce [aa{=}chemaxon.com]
This is a multi-part message in MIME format.
--------------010602010508060109050504
Content-Type: text/plain; charset=UTF-8; format=flowed
Content-Transfer-Encoding: 7bit

HI Arne,

Have you tried Marvin's image generation?, publishers and users tell us 
visualization is very good. Online tryout: 
http://www.chemaxon.com/marvin/sketch/index.php

Cheers
Alex

On 10/5/2011 12:37 PM, Arne Dieckmann adieckma=googlemail.com wrote:
> Hi,
>
> to produce publication quality figures you want to use ChemDraw or 
> IsisDraw. JDraw and Chemdoodle produce crappy structures and you will 
> recognize those immediately in lots of physical/theoretical chemistry 
> journals by their strange look. I have tried those myself. My 
> recommendation is to run ChemDraw in a virtual machine. It's not fun, 
> but gives you good results.
>
> Cheers,
> Arne
>
> On Oct 5, 2011, at 7:30 AM, "Victor Rosas Garcia 
> rosas.victor(-)gmail.com <http://gmail.com>" 
> <owner-chemistry{:}ccl.net <mailto:owner-chemistry%7B:%7Dccl.net>> wrote:
>
>> Hello Parthi,
>>
>> I have used BKChem for several years for publication-quality 
>> structural drawings without much of a problem. It is 
>> platform-independent because it is based on Python.  Some 
>> distributions, such as Debian and Ubuntu, include it in their 
>> repositories, but you can also download it > from: 
>> http://bkchem.zirael.org/
>> It can produce nice EPS, PNG and PDF images and its main drawback is 
>> that it cannot export to TIFF format, that some journals prefer.  It 
>> can also export to OpenOffice Draw format, so it gives you a lot of 
>> flexibility about how to incorporate drawings into your manuscript.
>>
>> Hope this helps.
>>
>> Victor
>>
>> You can also try ChemTool, EasyChem and XDrawChem, all available from 
>> the Ubuntu repositories.
>>
>> 2011/10/5 parthiban srinivasan coparthi[]reverseinformatics.com 
>> <http://reverseinformatics.com> <owner-chemistry^^ccl.net 
>> <mailto:owner-chemistry%5E%5Eccl.net>>
>>
>>
>>     Sent to CCL by: "parthiban  srinivasan"
>>     [coparthi:+:reverseinformatics.com <http://reverseinformatics.com>]
>>     Dear Members
>>
>>     We would like to move from WNIDOWS to LINUX platform.
>>
>>     As you may know that the Chemistry structure drawing tools, viz
>>     ChemDraw  and ISIS Draw, which are supported only by WINDOWS and
>>     not by LINUX.  We would like to know the possibilities of working
>>     with these softwares in linux environment. Alternately, are there
>>     any equivalent softwares available in the market which have all
>>     the features similar to ChemDraw and ISISDraw.
>>
>>     Thank you very much in advance for your replies.
>>
>>     Best regards
>>     Parthi
>>
>>
>>
>>     -= This is automatically added to each message by the mailing
>>     script =-
>>
>>
>>
>>     E-mail to subscribers: CHEMISTRY^^ccl.net
>>     <mailto:CHEMISTRY%5E%5Eccl.net> or use:>>
>>     E-mail to administrators: CHEMISTRY-REQUEST^^ccl.net
>>     <mailto:CHEMISTRY-REQUEST%5E%5Eccl.net> or use>>     Conferences:
>>     http://server.ccl.net/chemistry/announcements/conferences/>>
>>
>>

-- 
*Alex Allardyce*
Marketing Dir.
*ChemAxon**Ltd*.
Maramaros koz 3/A, Budapest, 1037 Hungary
http://www.chemaxon.com
Tel: +361 453 0435
Fax: +361 4532659
mailto:aa*chemaxon.com

--------------010602010508060109050504
Content-Type: text/html; charset=UTF-8
Content-Transfer-Encoding: 8bit

<html>
  <head>
    <meta content="text/html; charset=UTF-8" http-equiv="Content-Type">
  </head>
  <body bgcolor="#FFFFFF" text="#000000">
    HI Arne,<br>
    <br>
    Have you tried Marvin's image generation?, publishers and users tell
    us visualization is very good. Online tryout:
    <a class="moz-txt-link-freetext" href="http://www.chemaxon.com/marvin/sketch/index.php">http://www.chemaxon.com/marvin/sketch/index.php</a><br>
    <br>
    Cheers<br>
    Alex<br>
    <br>
    On 10/5/2011 12:37 PM, Arne Dieckmann adieckma=googlemail.com wrote:
    <blockquote
cite="mid:-id%233d2-45586-111005123746-7320-Opfp0RYGtTO3gCZ2VNCYdg*server.ccl.net"
      type="cite">
      <div>Hi,</div>
      <div><br>
      </div>
      <div>to produce publication quality figures you want to use
        ChemDraw or IsisDraw. JDraw and Chemdoodle produce crappy
        structures and you will recognize those immediately in lots of
        physical/theoretical chemistry journals by their strange look. I
        have tried those myself. My recommendation is to run ChemDraw in
        a virtual machine. It's not fun, but gives you good results. </div>
      <div><br>
      </div>
      <div>Cheers,</div>
      <div>Arne<br>
        <br>
        On Oct 5, 2011, at 7:30 AM, "Victor Rosas Garcia rosas.victor(-)<a
          moz-do-not-send="true" href="http://gmail.com">gmail.com</a>"
        &lt;<a moz-do-not-send="true"
          href="mailto:owner-chemistry%7B:%7Dccl.net">owner-chemistry{:}ccl.net</a>&gt;
        wrote:<br>
        <br>
      </div>
      <blockquote type="cite">
        <div>Hello Parthi,<br>
          <br>
          I have used BKChem for several years for publication-quality
          structural drawings without much of a problem. It is
          platform-independent because it is based on Python.  Some
          distributions, such as Debian and Ubuntu, include it in their
          repositories, but you can also download it &gt; from: <a
            moz-do-not-send="true" href="http://bkchem.zirael.org/">http://bkchem.zirael.org/</a><br>
          It can produce nice EPS, PNG and PDF images and its main
          drawback is that it cannot export to TIFF format, that some
          journals prefer.  It can also export to OpenOffice Draw
          format, so it gives you a lot of flexibility about how to
          incorporate drawings into your manuscript.<br>
          <br>
          Hope this helps.<br>
          <br>
          Victor<br>
          <br>
          You can also try ChemTool, EasyChem and XDrawChem, all
          available from the Ubuntu repositories.<br>
          <br>
          <div class="gmail_quote">2011/10/5 parthiban srinivasan
            coparthi[]<a moz-do-not-send="true"
              href="http://reverseinformatics.com">reverseinformatics.com</a>
            <span dir="ltr">&lt;<a moz-do-not-send="true"
                href="mailto:owner-chemistry%5E%5Eccl.net">owner-chemistry^^ccl.net</a>&gt;</span><br>
            <blockquote class="gmail_quote" style="margin: 0pt 0pt 0pt
              0.8ex; border-left: 1px solid rgb(204, 204, 204);
              padding-left: 1ex;"><br>
              Sent to CCL by: "parthiban  srinivasan" [coparthi:+:<a
                moz-do-not-send="true"
                href="http://reverseinformatics.com">reverseinformatics.com</a>]<br>
              Dear Members<br>
              <br>
              We would like to move from WNIDOWS to LINUX platform.<br>
              <br>
              As you may know that the Chemistry structure drawing
              tools, viz ChemDraw  and ISIS Draw, which are supported
              only by WINDOWS and not by LINUX.  We would like to know
              the possibilities of working with these softwares in linux
              environment. Alternately, are there any equivalent
              softwares available in the market which have all the
              features similar to ChemDraw and ISISDraw.<br>
              <br>
              Thank you very much in advance for your replies.<br>
              <br>
              Best regards<br>
              Parthi<br>
              <br>
              <br>
              <br<br>
              <br=><br>
                <br>
                <br>
                E-mail to subscribers: <a moz-do-not-send="true"
                  href="mailto:CHEMISTRY%5E%5Eccl.net">CHEMISTRY^^ccl.net</a>
                or use:<br>
                     <a moz-do-not-send="true"
                  href="http://www.ccl.net/cgi-bin/ccl/send_ccl_message">http://www.ccl.net/cgi-bin/ccl/send_ccl_message</a><br>
                <br>
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                  href="mailto:CHEMISTRY-REQUEST%5E%5Eccl.net">CHEMISTRY-REQUEST^^ccl.net</a>
                or use<br>
                     <a moz-do-not-send="true"
                  href="http://www.ccl.net/cgi-bin/ccl/send_ccl_message">http://www.ccl.net/cgi-bin/ccl/send_ccl_message</a><br>
                <br>
                Subscribe/Unsubscribe:<br>
                     <a moz-do-not-send="true"
                  href="http://www.ccl.net/chemistry/sub_unsub.shtml">http://www.ccl.net/chemistry/sub_unsub.shtml</a><br>
                <br>
                Before posting, check wait time at: <a
                  moz-do-not-send="true" href="http://www.ccl.net">http://www.ccl.net</a><br>
                <br>
                Job: <a moz-do-not-send="true"
                  href="http://www.ccl.net/jobs">http://www.ccl.net/jobs</a><br>
                Conferences: <a moz-do-not-send="true"
                  href="http://server.ccl.net/chemistry/announcements/conferences/">http://server.ccl.net/chemistry/announcements/conferences/</a><br>
                <br>
                Search Messages: <a moz-do-not-send="true"
                  href="http://www.ccl.net/chemistry/searchccl/index.shtml">http://www.ccl.net/chemistry/searchccl/index.shtml</a><br>
                <br>
                <br>
                     <a moz-do-not-send="true"
                  href="http://www.ccl.net/spammers.txt">http://www.ccl.net/spammers.txt</a><br>
                <br>
                RTFI: <a moz-do-not-send="true"
                  href="http://www.ccl.net/chemistry/aboutccl/instructions/">http://www.ccl.net/chemistry/aboutccl/instructions/</a><br>
                <br>
                <br>
              </br=></blockquote>
          </div>
          <br>
        </div>
      </blockquote>
    </blockquote>
    <br>
    <div class="moz-signature">-- <br>
      <div class="moz-signature">
        <title></title>
        <small><font face="Verdana" color="#077179"><small><b>Alex
                Allardyce</b></small></font></small><br>
        <div class="moz-signature"><small><font face="Verdana"><font
                color="#666666"><small>Marketing Dir.</small></font><br>
            </font><font color="#fca311"><small><small><font
                    face="Verdana"><b><big>ChemAxon</big></b></font></small></small></font><font
              face="Verdana"><font color="#fca311"><small> <b>Ltd</b>.</small></font><br>
              <small><font color="#666666">Maramaros koz 3/A, Budapest,
                  1037 Hungary</font><br>
                <font color="#6b6f40"><span
                    class="moz-txt-link-freetext"><a
                      moz-do-not-send="true"
                      class="moz-txt-link-freetext"
                      href="http://www.chemaxon.com/">http://www.chemaxon.com</a></span></font><br>
                <font color="#666666">Tel: +361 453 0435<br>
                  Fax: +361 4532659</font><br>
                <font color="#6b6f40"><span
                    class="moz-txt-link-freetext"><a
                      moz-do-not-send="true"
                      class="moz-txt-link-freetext"
                      href="mailto:aa*chemaxon.com">mailto:aa*chemaxon.com</a></span></font></small></font>
          </small></div>
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--------------010602010508060109050504--


From owner-chemistry@ccl.net Thu Oct  6 10:45:00 2011
From: "Ulrike Salzner salzner~!~gmail.com" <owner-chemistry-.-server.ccl.net>
To: CCL
Subject: CCL:G: G09: Internal input file was deleted!
Message-Id: <-45598-111006104126-7328-zCDan1xZbpqy/AMomwo+pA-.-server.ccl.net>
X-Original-From: Ulrike Salzner <salzner-x-gmail.com>
Content-Transfer-Encoding: 8bit
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Date: Thu, 6 Oct 2011 16:41:19 +0200
MIME-Version: 1.0


Sent to CCL by: Ulrike Salzner [salzner|,|gmail.com]
Dear Vera,
Gaussian creates temporary files in the scratch directory. If you or
someone else deletes the file there, the job dies with the message
that you got. Aremore users using the computer to make calculations?
Every Gaussian user has read and write permission to this directory.
Best wishes,
Ulrike

On Thu, Oct 6, 2011 at 2:16 PM, Vera Cathrine
vera.cathrine[*]yahoo.com <owner-chemistry,ccl.net> wrote:
>
> Sent to CCL by: "Vera  Cathrine" [vera.cathrine^-^yahoo.com]
> I am going to do frequency calculation on exited state. my route section is as following:
>
> %rwf=s1-nm
> %nosave
> %mem=1700mb
> %chk=s1-nm
> #p  freq=(noraman,hpmodes,savenm)  td b3lyp/6-31g(d) geom=connectivity nosym iop(7/33=1)
>
>
>
> But my job dies by issuing this message:
>
>
>
>  Linear equations converged to 1.000D-10 1.000D-09 after    32 iterations.
>  End of Minotr Frequency-dependent properties file   721 does not exist.
>  End of Minotr Frequency-dependent properties file   722 does not exist.
>  Leave Link 1002 at Mon Sep  5 04:12:08 2011, MaxMem=  222822400 cpu:    7654.3
>  Internal input file was deleted!
>  Error termination via Lnk1e at Mon Sep  5 04:12:08 2011.
>
> I have not deleted any scratch file. I would appreciate if anybody can help me to find out whats going on here?
>
> Best regards,
> Vera>      http://www.ccl.net/cgi-bin/ccl/send_ccl_message>      http://www.ccl.net/cgi-bin/ccl/send_ccl_message>      http://www.ccl.net/chemistry/sub_unsub.shtml>      http://www.ccl.net/spammers.txt>
>
>



-- 
Assoc. Prof. Ulrike Salzner
Department of Chemistry
Bilkent University
06800 Bilkent, Ankara


From owner-chemistry@ccl.net Thu Oct  6 13:31:01 2011
From: "Arne Dieckmann adieckma{}googlemail.com" <owner-chemistry##server.ccl.net>
To: CCL
Subject: CCL: Chemsitry Structure Drawing Tools in Linux environment
Message-Id: <-45599-111006125504-6691-8jw26Kxcgumhn/98xH6KSQ##server.ccl.net>
X-Original-From: Arne Dieckmann <adieckma_-_googlemail.com>
Content-Transfer-Encoding: 8bit
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Date: Thu, 6 Oct 2011 09:54:57 -0700
Mime-Version: 1.0 (Apple Message framework v1244.3)


Sent to CCL by: Arne Dieckmann [adieckma::googlemail.com]
Hi Alex, 

I have tried Marvin some time ago, but will give it another shot right now due to your recommendation. 


Cheers, 
Arne

On Oct 6, 2011, at 6:24 AM, Alex Allardyce aa[#]chemaxon.com wrote:

> HI Arne,
> 
> Have you tried Marvin's image generation?, publishers and users tell us visualization is very good. Online tryout: http://www.chemaxon.com/marvin/sketch/index.php
> 
> Cheers
> Alex
> 
> On 10/5/2011 12:37 PM, Arne Dieckmann adieckma=googlemail.com wrote:
>> Hi,
>> 
>> to produce publication quality figures you want to use ChemDraw or IsisDraw. JDraw and Chemdoodle produce crappy structures and you will recognize those immediately in lots of physical/theoretical chemistry journals by their strange look. I have tried those myself. My recommendation is to run ChemDraw in a virtual machine. It's not fun, but gives you good results. 
>> 
>> Cheers,
>> Arne
>> 
>> On Oct 5, 2011, at 7:30 AM, "Victor Rosas Garcia rosas.victor(-)gmail.com" <owner-chemistry{:}ccl.net> wrote:
>> 
>>> Hello Parthi,
>>> 
>>> I have used BKChem for several years for publication-quality structural drawings without much of a problem. It is platform-independent because it is based on Python.  Some distributions, such as Debian and Ubuntu, include it in their repositories, but you can also download it > from: http://bkchem.zirael.org/
>>> It can produce nice EPS, PNG and PDF images and its main drawback is that it cannot export to TIFF format, that some journals prefer.  It can also export to OpenOffice Draw format, so it gives you a lot of flexibility about how to incorporate drawings into your manuscript.
>>> 
>>> Hope this helps.
>>> 
>>> Victor
>>> 
>>> You can also try ChemTool, EasyChem and XDrawChem, all available from the Ubuntu repositories.
>>> 
>>> 2011/10/5 parthiban srinivasan coparthi[]reverseinformatics.com <owner-chemistry^^ccl.net>
>>> 
>>> Sent to CCL by: "parthiban  srinivasan" [coparthi:+:reverseinformatics.com]
>>> Dear Members
>>> 
>>> We would like to move from WNIDOWS to LINUX platform.
>>> 
>>> As you may know that the Chemistry structure drawing tools, viz ChemDraw  and ISIS Draw, which are supported only by WINDOWS and not by LINUX.  We would like to know the possibilities of working with these softwares in linux environment. Alternately, are there any equivalent softwares available in the market which have all the features similar to ChemDraw and ISISDraw.
>>> 
>>> Thank you very much in advance for your replies.
>>> 
>>> Best regards
>>> Parthi
>>> 
>>> 
>>> 
>>> 
>>> 
>>> 
>>> 
>>> E-mail to subscribers: CHEMISTRY^^ccl.net or use:>>> 
>>> E-mail to administrators: CHEMISTRY-REQUEST^^ccl.net or use>>> 
>>> 
>>> 
> 
> -- 
> Alex Allardyce
> Marketing Dir.
> ChemAxon Ltd.
> Maramaros koz 3/A, Budapest, 1037 Hungary
> http://www.chemaxon.com
> Tel: +361 453 0435
> Fax: +361 4532659
> mailto:aa{=}chemaxon.com


From owner-chemistry@ccl.net Thu Oct  6 16:32:00 2011
From: "marutheeswaran srinivasan maruthees.waran{:}gmail.com" <owner-chemistry#server.ccl.net>
To: CCL
Subject: CCL: Chemsitry Structure Drawing Tools in Linux environment
Message-Id: <-45600-111006150310-704-d13bc3mUg8HuskBwXZnnXQ#server.ccl.net>
X-Original-From: marutheeswaran srinivasan <maruthees.waran-x-gmail.com>
Content-Type: multipart/alternative; boundary=0016e6de003a514e9504aea5f9a0
Date: Fri, 7 Oct 2011 00:33:02 +0530
MIME-Version: 1.0


Sent to CCL by: marutheeswaran srinivasan [maruthees.waran(-)gmail.com]
--0016e6de003a514e9504aea5f9a0
Content-Type: text/plain; charset=ISO-8859-1

Spartan Package for Linux,Mac and Windows versions available.  It is
powerful tool  compare to all others. see the link
http://www.wavefun.com/products/spartan.html

On Wed, Oct 5, 2011 at 2:17 PM, parthiban srinivasan coparthi[]
reverseinformatics.com <owner-chemistry^-^ccl.net> wrote:

>
> Sent to CCL by: "parthiban  srinivasan" [coparthi:+:reverseinformatics.com
> ]
> Dear Members
>
> We would like to move from WNIDOWS to LINUX platform.
>
> As you may know that the Chemistry structure drawing tools, viz ChemDraw
>  and ISIS Draw, which are supported only by WINDOWS and not by LINUX.  We
> would like to know the possibilities of working with these softwares in
> linux environment. Alternately, are there any equivalent softwares available
> in the market which have all the features similar to ChemDraw and ISISDraw.
>
> Thank you very much in advance for your replies.
>
> Best regards
> Parthi>
>
>


-- 
Marutheeswaran S.
Research Scholar,
Chemical Information Sciences,
Department of Chemistry,
Pondicherry University,
Pondicherry, INDIA 605014.
Ph:+91-9884730424

--0016e6de003a514e9504aea5f9a0
Content-Type: text/html; charset=ISO-8859-1
Content-Transfer-Encoding: quoted-printable

Spartan Package for Linux,Mac and Windows versions available.=A0 It is powe=
rful tool=A0 compare to all others. see the link <br><a href=3D"http://www.=
wavefun.com/products/spartan.html">http://www.wavefun.com/products/spartan.=
html</a><br>
<br><div class=3D"gmail_quote">On Wed, Oct 5, 2011 at 2:17 PM, parthiban sr=
inivasan coparthi[]<a href=3D"http://reverseinformatics.com">reverseinforma=
tics.com</a> <span dir=3D"ltr">&lt;<a href=3D"mailto:owner-chemistry^-^ccl.ne=
t">owner-chemistry^-^ccl.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;parthiban =A0srinivasan&quot; [coparthi:+:<a href=3D"=
http://reverseinformatics.com" target=3D"_blank">reverseinformatics.com</a>=
]<br>
Dear Members<br>
<br>
We would like to move from WNIDOWS to LINUX platform.<br>
<br>
As you may know that the Chemistry structure drawing tools, viz ChemDraw =
=A0and ISIS Draw, which are supported only by WINDOWS and not by LINUX. =A0=
We would like to know the possibilities of working with these softwares in =
linux environment. Alternately, are there any equivalent softwares availabl=
e in the market which have all the features similar to ChemDraw and ISISDra=
w.<br>

<br>
Thank you very much in advance for your replies.<br>
<br>
Best regards<br>
Parthi<br>
<br>
<br>
<br>
-=3D This is automatically added to each message by the mailing script =3D-=
<br<br=<br<br>
<br>
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--0016e6de003a514e9504aea5f9a0--


From owner-chemistry@ccl.net Thu Oct  6 17:07:00 2011
From: "Billy McCann bwm0005^-^tigermail.auburn.edu" <owner-chemistry!A!server.ccl.net>
To: CCL
Subject: CCL:G: G09: Internal input file was deleted!
Message-Id: <-45601-111006144532-30018-RVlRAt0zcyeFo2uBfJ3XHQ!A!server.ccl.net>
X-Original-From: Billy McCann <bwm0005||tigermail.auburn.edu>
Content-Language: en-US
Content-Transfer-Encoding: 8bit
Content-Type: text/plain; charset="utf-8"
Date: Thu, 6 Oct 2011 18:45:19 +0000
MIME-Version: 1.0


Sent to CCL by: Billy McCann [bwm0005!A!tigermail.auburn.edu]
Hi Vera.  

I forget, but does Gaussian automatically name the rwf and chk files with the appropriate suffixes?  I ask because I noticed that your rwf and chk files are named the same.  I typically name the rwf and chk files explicitly with the .rwf and .chk suffixes, just to be safe.  

Maybe something to consider.

Billy

ѺѺѺѺѺѺѺѺѺѺѺѺѺѺѺѺѺѺѺ
Billy Wayne McCann       
Acevedo Research
Auburn University, Alabama
ѺѺѺѺѺѺѺѺѺѺѺѺѺѺѺѺѺѺѺ


-----Original Message-----
> From: owner-chemistry+bwm0005==auburn.edu]~[ccl.net [mailto:owner-chemistry+bwm0005==auburn.edu]~[ccl.net] On Behalf Of Vera Cathrine vera.cathrine[*]yahoo.com
Sent: Thursday, October 06, 2011 7:16 AM
To: Billy McCann
Subject: CCL: G09: Internal input file was deleted!


Sent to CCL by: "Vera  Cathrine" [vera.cathrine^-^yahoo.com]
I am going to do frequency calculation on exited state. my route section is as following:

%rwf=s1-nm
%nosave
%mem=1700mb
%chk=s1-nm
#p  freq=(noraman,hpmodes,savenm)  td b3lyp/6-31g(d) geom=connectivity nosym iop(7/33=1) 



But my job dies by issuing this message:



 Linear equations converged to 1.000D-10 1.000D-09 after    32 iterations.
 End of Minotr Frequency-dependent properties file   721 does not exist.
 End of Minotr Frequency-dependent properties file   722 does not exist.
 Leave Link 1002 at Mon Sep  5 04:12:08 2011, MaxMem=  222822400 cpu:    7654.3
 Internal input file was deleted!
 Error termination via Lnk1e at Mon Sep  5 04:12:08 2011.

I have not deleted any scratch file. I would appreciate if anybody can help me to find out whats going on here?

Best regards,
Verahttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt