From owner-chemistry@ccl.net Thu Apr 25 09:59:01 2013 From: "Bijan Mondal mondal.bijan^_^gmail.com" To: CCL Subject: CCL:G: Difficulty in optimization Message-Id: <-48601-130425095017-28834-SckawE5ywiv+rksf5VhBng%x%server.ccl.net> X-Original-From: Bijan Mondal Content-Type: multipart/alternative; boundary=e89a8ff1cdcc34d6de04db2fb29f Date: Thu, 25 Apr 2013 19:20:06 +0530 MIME-Version: 1.0 Sent to CCL by: Bijan Mondal [mondal.bijan() gmail.com] --e89a8ff1cdcc34d6de04db2fb29f Content-Type: text/plain; charset=ISO-8859-1 Dear User, I am facing difficulties in optimizing a molecule. Job status is showing that job is running but scratch file does not show any progress after showing the molecular specification in the out put. The job is hanging like that and after that it is just getting terminated after 3-4 days because of time out. I have no clue. I am using Gaussian09 Rev. C.01 Please help me in this regards. Many many thanks in advance. With best regards, Bijan Mondal -- *"There are no such electron-deficient compounds,* * **only theory-deficient chemists." --* R.E. Rundle Bijan Mondal Research Scholar Mob: 7667156593 Department of Chemistry I.I.T Madras Chennai --e89a8ff1cdcc34d6de04db2fb29f Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable

Dear User,

=A0=A0=A0=A0 I am facing difficulties in optimizing a m= olecule.

Job status is=20 showing that job is running but scratch file does not show any progress=20 after showing the molecular specification in the out put. The job is=20 hanging like that and after that it is just getting terminated after 3-4 days because of time out.

I have no clue.<= br>

I am usi= ng Gaussian09 Rev. C.01

Please help me in this regards.

Many many th= anks in advance.

With best re= gards,
Bijan Mondal

--

"There are no such e= lectron-deficient compounds,

=A0=A0=A0=A0=A0=A0=A0= =A0=A0=A0=A0 =A0only theory-deficient c= hemists." -- R.E. Rundle

<= font color=3D"#000099"> =A0

Bijan Mondal
Resea= rch Scholar

Mob: 7667156593
Department of Chemistry
I.I.T Madra= s
Chennai

--e89a8ff1cdcc34d6de04db2fb29f-- From owner-chemistry@ccl.net Thu Apr 25 10:34:00 2013 From: "hanane Louanas hananelouanas\a/yahoo.fr" To: CCL Subject: CCL: smd/iefpcm Message-Id: <-48602-130425100937-692-aaDUj9UZEfjEkzLElTdzkQ,server.ccl.net> X-Original-From: hanane Louanas Content-Type: multipart/alternative; boundary="-465306818-1664839545-1366898970=:61224" Date: Thu, 25 Apr 2013 15:09:30 +0100 (BST) MIME-Version: 1.0 Sent to CCL by: hanane Louanas [hananelouanas]|[yahoo.fr] ---465306818-1664839545-1366898970=:61224 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable Dear all,=0A=0AI'm looking for the difference between SMD and IEFPCM ?=A0= =0A=0AIs that I can use both at the same time keywords (smd/iefpcm)?=0A=0A= =0ABest regards,=0A=0AH.Louanas ---465306818-1664839545-1366898970=:61224 Content-Type: text/html; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable

Dear all,

I'm looking for the= difference between SMD and IEFPCM ?

Is that I can use both at = the same time keywords (smd/iefpcm)?

<= span>

Best r= egards,

H.Louanas

<= br>

---465306818-1664839545-1366898970=:61224-- From owner-chemistry@ccl.net Thu Apr 25 11:08:00 2013 From: "Herbert Fruchtl herbert.fruchtl|,|st-andrews.ac.uk" To: CCL Subject: CCL:G: Difficulty in optimization Message-Id: <-48603-130425104347-27629-GbIRzJX0tDm61iL7HNQdUg|a|server.ccl.net> X-Original-From: Herbert Fruchtl Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Thu, 25 Apr 2013 15:43:08 +0100 MIME-Version: 1.0 Sent to CCL by: Herbert Fruchtl [herbert.fruchtl[*]st-andrews.ac.uk] Dear Bijan, You don't give at of information about your system, so e can't really tell why it might hang. It may have difficulties converging. It may just be too big. If you put a p after the # in your input, you get convergence information after every SCF iteration. Bad convergence is something that often happens if transition metals are involved. If that's the case, try SCF=XQC. If this doesn't help, have a look at the other SCF options (http://www.gaussian.com/g_tech/g_ur/k_scf.htm) and play with them. HTH, Herbert On 25/04/13 14:50, Bijan Mondal mondal.bijan^_^gmail.com wrote: > Dear User, > > I am facing difficulties in optimizing a molecule. > Job status is showing that job is running but scratch file does not show any > progress after showing the molecular specification in the out put. The job is > hanging like that and after that it is just getting terminated after 3-4 days > because of time out. > I have no clue. > I am using Gaussian09 Rev. C.01 > Please help me in this regards. > > Many many thanks in advance. > > With best regards, > Bijan Mondal > > -- > /"There are no such electron-deficient compounds,/ > /**//only theory-deficient chemists." --/ R.E. Rundle > Bijan Mondal > Research Scholar > Mob: 7667156593 > Department of Chemistry > I.I.T Madras > Chennai -- Herbert Fruchtl Senior Scientific Computing Officer School of Chemistry, School of Mathematics and Statistics University of St Andrews -- The University of St Andrews is a charity registered in Scotland: No SC013532 From owner-chemistry@ccl.net Thu Apr 25 11:44:00 2013 From: "El-sayed Rashad Khattab sayedkhatab2010###yahoo.com" To: CCL Subject: CCL:G: Error at optimization process Message-Id: <-48604-130425090048-6440-Ar+5wkegaBH8qwMO+FLgoA!^!server.ccl.net> X-Original-From: "El-sayed Rashad Khattab" Date: Thu, 25 Apr 2013 09:00:47 -0400 Sent to CCL by: "El-sayed Rashad Khattab" [sayedkhatab2010!=!yahoo.com] Dear All, I was intend to carry out optimization process on Gaussian 09,the key word i use is opt=(Z-Matrix maxcyc=1000) b3lyp/6-31+g(d,p). Then i get this error message Error termination via Lnk1e in C:\G09W\l716.exe at Thu Apr 25 11:13:13 2013. Job cpu time: 0 days 0 hours 24 minutes 29.0 seconds. File lengths (MBytes): RWF= 25 Int= 0 D2E= 0 Chk= 3 Scr= 1 What Can i do???? Regards, Sayed From owner-chemistry@ccl.net Thu Apr 25 12:18:00 2013 From: "Jeff Rawson jsr24 a duke.edu" To: CCL Subject: CCL:G: Difficulty in optimization Message-Id: <-48605-130425105855-7375-BPDopk7a6glXKkus3NwKAg%%server.ccl.net> X-Original-From: "Jeff Rawson" Content-Type: multipart/alternative; boundary="=_7d793d95f1387f91bc0d0a318277d4b2" Date: Thu, 25 Apr 2013 10:58:48 -0400 MIME-Version: 1.0 Sent to CCL by: "Jeff Rawson" [jsr24|a|duke.edu] --=_7d793d95f1387f91bc0d0a318277d4b2 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: quoted-printable Dear Bijan.=0A=0A=C2=A0 I very recently encountered the same thing.=C2= =A0 I found that any way=0AI made the g09 .com file, the job would hang,= with the log file coming=0Ato an abrupt end after the coordinates; even= if I took the xyz coords=0Aand wrote my route section in text edit.=C2= =A0 A system administrator got=0Aa job to work on g03, and I got one to= work running on my office=0Amachine using g09 for mac.=C2=A0 =0A=0A=C2= =A0 My best understanding is that the coordinates themselves caused a=0A= problem.=C2=A0 In my case, I found that the ordering of the atom lists= =0Acaused a haphazard construction of the z-matrix that included lots of= =0Ahard to define dihedral angles (my structures have several triple=0Ab= onds).=C2=A0 I redrew the molecules by a different process and it solved= =0Amost of the problems.=C2=A0 A couple of them still had an alkyne carb= on as=0Aatom #1, and caused an error exit at the first optimization step= ; once=0AI reordered these they worked as well.=C2=A0 =0A=0A=C2=A0 I rec= ommend redrawing your structures, making sure that the first=0Adihedral= is not defined with respect to a near-linear linkage.=C2=A0 Your=0Aopti= mization might also work on a different version of gaussian, or=0Arunnin= g the optimization in cartesian coordinates.=C2=A0 The default is to=0Ac= onvert to z-matrix even if your molecule specification is xyz.=0A=0APeac= e,=0A=C2=A0=0A Jeff Rawson=0ATherien Lab=0ADuke University=0AFFSC Room 5= 334B=0A124 Science Drive=0ADurham, NC 27708 =0A=0A----- Original Message= -----=0AFrom: "CCL Subscribers" =0ATo:"Rawson Jeff " =0ACc:=0AS= ent:Thu, 25 Apr 2013 19:20:06 +0530=0ASubject:CCL:G: Difficulty in optim= ization=0A=0ADear User,=0A=0A=C2=A0=C2=A0=C2=A0=C2=A0 I am facing diffic= ulties in optimizing a molecule. =0AJob status is showing that job is ru= nning but scratch file does not=0Ashow any progress after showing the mo= lecular specification in the out=0Aput. The job is hanging like that and= after that it is just getting=0Aterminated after 3-4 days because of ti= me out.=0AI have no clue.=0AI am using Gaussian09 Rev. C.01=0APlease hel= p me in this regards.=0A=0AMany many thanks in advance.=0A=0AWith best r= egards,=0ABijan Mondal=0A=0A-- =0A_"There are no such electron-deficient= compounds,_=0A_=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0= =C2=A0=C2=A0 =C2=A0__only theory-deficient chemists." --_ R.E.=0ARundle= =0A =C2=A0Bijan Mondal=0AResearch Scholar Mob: 7667156593=0ADepartment o= f Chemistry=0AI.I.T Madras=0AChennai=0A --=_7d793d95f1387f91bc0d0a318277d4b2 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable Dear Bijan.

=C2=A0 I very recently encountered th= e same thing.=C2=A0 I found that any way I made the g09 .com file, the j= ob would hang, with the log file coming to an abrupt end after the coord= inates; even if I took the xyz coords and wrote my route section in text= edit.=C2=A0 A system administrator got a job to work on g03, and I got= one to work running on my office machine using g09 for mac.=C2=A0

=C2=A0 My best understanding is that the coordinates themselves c= aused a problem.=C2=A0 In my case, I found that the ordering of the atom= lists caused a haphazard construction of the z-matrix that included lot= s of hard to define dihedral angles (my structures have several triple b= onds).=C2=A0 I redrew the molecules by a different process and it solved= most of the problems.=C2=A0 A couple of them still had an alkyne carbon= as atom #1, and caused an error exit at the first optimization step; on= ce I reordered these they worked as well.=C2=A0

=C2=A0 I rec= ommend redrawing your structures, making sure that the first dihedral is= not defined with respect to a near-linear linkage.=C2=A0 Your optimizat= ion might also work on a different version of gaussian, or running the o= ptimization in cartesian coordinates.=C2=A0 The default is to convert to= z-matrix even if your molecule specification is xyz.

Peace,<= br />=C2=A0
=0A=09=09Jeff Rawson
Therien Lab
Duke Univers= ity
FFSC Room 5334B
124 Science Drive
Durham, NC 27708=09= =09

----- Original Message -----
From:
"CCL Subscribers" <chemistry#%#ccl.net>

To:
"Rawson Jeff " <je= ff.rawson#%#duke.edu>
Cc:
Sent:
Thu, 25 Apr 2013 19:20:0= 6 +0530
Subject:
CCL:G: Diffi= culty in optimization

<= div>
Dear User,=

=C2=A0=C2=A0=C2=A0=C2=A0 I am facing difficulties in optimizing a molec= ule.
= Job status is =0Ashowing that job is running but scratch file does not s= how any progress =0Aafter showing the molecular specification in the out= put. The job is =0Ahanging like that and after that it is just getting= terminated after 3-4=0A days because of time out.
I have no clue.
I am using G= aussian09 Rev. C.01
Please help me in this regards.

Many many thanks in advanc= e.

With best regards,
Bijan Mondal

= --
"There are no such electron-deficient compounds,
=0A
=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2= =A0=C2=A0=C2=A0=C2=A0 =C2=A0only theory-deficient chemists." -- R.E. Rundle
<= /font>
=0A=C2=A0
Bijan Mondal
Research Scholar
=0A= =0A
Mob: 7667156593
Department of Chemistr= y
I.I.T Madras
Chennai
=0A=0A= =0A

--=_7d793d95f1387f91bc0d0a318277d4b2-- From owner-chemistry@ccl.net Thu Apr 25 12:53:00 2013 From: "Errol Lewars elewars:trentu.ca" To: CCL Subject: CCL:G: Difficulty in optimization Message-Id: <-48606-130425114123-12546-r3moOpNO6rHAHcapgBWl0Q#%#server.ccl.net> X-Original-From: Errol Lewars Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Thu, 25 Apr 2013 11:41:26 -0400 MIME-Version: 1.0 Sent to CCL by: Errol Lewars [elewars,trentu.ca] 2013 April 25 Maybe the job is just too big. Or perhaps Gaussian is not well-configured (e.g. %mem) for this calculation on your computer. I suggest you post the input file and hope that someone in the audience gives your calculation a try. E. Lewars == Bijan Mondal mondal.bijan^_^gmail.com wrote: > Dear User, > > I am facing difficulties in optimizing a molecule. > Job status is showing that job is running but scratch file does not > show any progress after showing the molecular specification in the out > put. The job is hanging like that and after that it is just getting > terminated after 3-4 days because of time out. > I have no clue. > I am using Gaussian09 Rev. C.01 > Please help me in this regards. > > Many many thanks in advance. > > With best regards, > Bijan Mondal > > -- > /"There are no such electron-deficient compounds,/ > /**//only theory-deficient chemists." --/ R.E. Rundle > Bijan Mondal > Research Scholar > Mob: 7667156593 > Department of Chemistry > I.I.T Madras > Chennai From owner-chemistry@ccl.net Thu Apr 25 13:28:01 2013 From: "Cina Foroutan-Nejad canyslopus{:}yahoo.co.uk" To: CCL Subject: CCL:G: Difficulty in optimization Message-Id: <-48607-130425115319-24671-KEnAhMqN32cRVzkfcOAqug*server.ccl.net> X-Original-From: Cina Foroutan-Nejad Content-Type: multipart/alternative; boundary="1463967111-241438665-1366905189=:245" Date: Thu, 25 Apr 2013 16:53:09 +0100 (BST) MIME-Version: 1.0 Sent to CCL by: Cina Foroutan-Nejad [canyslopus/a\yahoo.co.uk] --1463967111-241438665-1366905189=:245 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable Dear Bijan,=0A=0AI had the same problem in certain jobs (relax scan with mo= dredundant option) with G09 Rev C01.=A0=0AI sent an e-mail to Gaussian and = told them about the problem about 4 months ago (received no response yet!).= =0ASimply use an older version! G09 Rev A02 worked for me!=0A=0AAll the bes= ts,=0ACina=0A++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++= ++++++++++++++++++++++++=0ACina Foroutan-Nejad, PhD=0Ahttp://muni.academia.= edu/CinaForoutanNejad=0A=0A=0A=0A________________________________=0A From: = Bijan Mondal mondal.bijan^_^gmail.com =0ATo: "Foro= utan-Nejad, Cina " =0ASent: Thursday, 25 A= pril 2013, 15:50=0ASubject: CCL:G: Difficulty in optimization=0A =0A=0A=0AD= ear User,=0A=0A=A0=A0=A0=A0 I am facing difficulties in optimizing a molecu= le. =0AJob status is =0Ashowing that job is running but scratch file does n= ot show any progress =0Aafter showing the molecular specification in the ou= t put. The job is =0Ahanging like that and after that it is just getting te= rminated after 3-4 days because of time out.=0AI have no clue.=0A=0AI am us= ing Gaussian09 Rev. C.01=0APlease help me in this regards.=0A=0AMany many t= hanks in advance.=0A=0AWith best regards,=0ABijan Mondal=0A=0A-- =0A=0A"The= re are no such electron-deficient compounds,=0A=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0=A0 =A0only theory-deficient chemists." -- R.E. Rundle=0A=0A=A0=0ABijan = Mondal=0AResearch Scholar=0AMob: 7667156593=0ADepartment of Chemistry=0AI.I= .T Madras=0AChennai --1463967111-241438665-1366905189=:245 Content-Type: text/html; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable

Dear Bij= an,

I = had the same problem in certain jobs (relax scan with modredundant option) = with G09 Rev C01.

I sent an e-mail to= Gaussian and told them about the problem about 4 months ago (received no r= esponse yet!).

Simply use an older version! G0= 9 Rev A02 worked for me!

<= div style=3D"color: rgb(0, 0, 0); font-size: 16px; font-family: 'bookman ol= d style', 'new york', times, serif; background-color: transparent; font-sty= le: normal;">All the bests,

Cina

+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++= +++++++++++++++++++++++++++

Cina Foroutan-N= ejad, PhD

http://muni.academia.edu/CinaForoutanNejad

From: Bijan Mondal mondal.bijan^_^gmail.com <owner-chemistry++ccl.net>
= To: "Foroutan-Nejad, Cina " <canyslopus++yahoo.co.uk&g= t;
Sent: Thursday, 25= April 2013, 15:50
Subject: CCL:G: Difficulty in optimization

Dear User= ,

&nbs= p; I am facing difficulties in optimizing a molecule. =0A=0A

Job st= atus is =0Ashowing that job is running but scratch file does not show any p= rogress =0Aafter showing the molecular specification in the out put. The jo= b is =0Ahanging like that and after that it is just getting terminated afte= r 3-4=0A days because of time out.
=0A

I have no clue.

I am using Gaussian09 Rev. C.01
<= /span>

Please help me= in this regards.
=0A

Many many thanks in advance.
=0A

With best regards,
Bijan Mondal=

--

"There= are no such electron-deficient compounds,<= /font>

=0A

&nb= sp; only theory-deficient chemists." -- R.E. Rundle
=0A=

= =0A

Bij= an Mondal
Research Scholar

=0A=0A

Mob: 7667156593
Department of Chemistry
I.I.T Madras
Chennai

=0A

--1463967111-241438665-1366905189=:245-- From owner-chemistry@ccl.net Thu Apr 25 14:03:00 2013 From: "Rinderspacher, Berend C CIV (US) berend.c.rinderspacher.civ===mail.mil" To: CCL Subject: CCL:G: Difficulty in optimization (UNCLASSIFIED) Message-Id: <-48608-130425110626-13223-Zro7T+WsdSNg5FPTMKL2VQ.:.server.ccl.net> X-Original-From: "Rinderspacher, Berend C CIV (US)" Content-Language: en-US Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="us-ascii" Date: Thu, 25 Apr 2013 15:06:06 +0000 MIME-Version: 1.0 Sent to CCL by: "Rinderspacher, Berend C CIV (US)" [berend.c.rinderspacher.civ(0)mail.mil] Classification: UNCLASSIFIED Caveats: NONE Dear Bijan, What system are you running on and what does your route section and preamble contain? I had the same problem on a Cray XT6 and couldn't get it resolved definitively. Sometimes changing basis set or method for a few steps allowed to complete the run. I'm suspecting hardware failures and/or uncaught exceptions/errors. Christopher -----Original Message----- > From: owner-chemistry+berend.rinderspacher==us.army.mil|*|ccl.net [mailto:owner-chemistry+berend.rinderspacher==us.army.mil|*|ccl.net] On Behalf Of Bijan Mondal mondal.bijan^_^gmail.com Sent: Thursday, April 25, 2013 9:50 AM To: Rinderspacher, Berend C CIV (US) Subject: CCL:G: Difficulty in optimization Dear User, I am facing difficulties in optimizing a molecule. Job status is showing that job is running but scratch file does not show any progress after showing the molecular specification in the out put. The job is hanging like that and after that it is just getting terminated after 3-4 days because of time out. I have no clue. I am using Gaussian09 Rev. C.01 Please help me in this regards. Many many thanks in advance. With best regards, Bijan Mondal -- "There are no such electron-deficient compounds, only theory-deficient chemists." -- R.E. Rundle Bijan Mondal Research Scholar Mob: 7667156593 Department of Chemistry I.I.T Madras Chennai Classification: UNCLASSIFIED Caveats: NONE From owner-chemistry@ccl.net Thu Apr 25 14:38:00 2013 From: "Henry Martinez hmartine(-)gmail.com" To: CCL Subject: CCL:G: Error at optimization process Message-Id: <-48609-130425132209-27130-JVLtJJ7KtV5RjlBkqkjqXA.:.server.ccl.net> X-Original-From: Henry Martinez Content-Type: multipart/alternative; boundary=089e0153697e2c378a04db32a8cf Date: Thu, 25 Apr 2013 12:21:43 -0500 MIME-Version: 1.0 Sent to CCL by: Henry Martinez [hmartine ~ gmail.com] --089e0153697e2c378a04db32a8cf Content-Type: text/plain; charset=UTF-8 Sayed, Why did you add the Z-matrix keyword? Why did you add the Maxcyc keyword? Do you have a big molecule? did you run out of maxcyc before? Try adding "nosymm" keyword, and if there is no need of having Z-matrix, do not use it. Let us know if it works. On Thu, Apr 25, 2013 at 8:00 AM, El-sayed Rashad Khattab sayedkhatab2010### yahoo.com wrote: > > Sent to CCL by: "El-sayed Rashad Khattab" [sayedkhatab2010!=!yahoo.com] > Dear All, > I was intend to carry out optimization process on Gaussian 09,the key word > i > use is opt=(Z-Matrix maxcyc=1000) b3lyp/6-31+g(d,p). > > Then i get this error message Error termination via Lnk1e in > C:\G09W\l716.exe > at Thu Apr 25 11:13:13 2013. > Job cpu time: 0 days 0 hours 24 minutes 29.0 seconds. > File lengths (MBytes): RWF= 25 Int= 0 D2E= 0 Chk= 3 > Scr= > 1 > > What Can i do???? > Regards, > Sayed> > > -- ------------ "Success is never certain. Failure is never final. You may have to fight that battle more than once to win it." Robert H. Schuller ------------ Henry Martinez, Ph.D. Postdoctoral Associate Hillmyer Research Group Department of Chemistry 207 Pleasant St. SE University of Minnesota - Twin Cities Minneapolis, MN 55455-0431 --089e0153697e2c378a04db32a8cf Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable Sayed,=C2=A0

Why did you add the Z-matrix keyword?

Why did yo= u add the Maxcyc keyword? Do you have a big molecule? did you run out of ma= xcyc before?

Try adding "nosymm" keyword, and if there = is no need of having Z-matrix, do not use it.

Let us know if it works.

On Thu, Apr 25, 2013 at 8:00 AM, El-sayed Rashad Khattab sayedkhatab201= 0###yahoo.com <owner-chemistry^_^ccl.= net> wrote:

Sent to CCL by: "El-sayed Rashad Khattab" [sayedkhatab2010!=3D!yahoo.com]
Dear All,
I was intend to carry out optimization process on Gaussian 09,the key word = i
use is opt=3D(Z-Matrix maxcyc=3D1000) b3lyp/6-31+g(d,p).

Then i get this error message =C2=A0Error termination via Lnk1e in C:\G09W\= l716.exe
at Thu Apr 25 11:13:13 2013.
=C2=A0Job cpu time: =C2=A00 days =C2=A00 hours 24 minutes 29.0 seconds.
=C2=A0File lengths (MBytes): =C2=A0RWF=3D =C2=A0 =C2=A0 25 Int=3D =C2=A0 = =C2=A0 =C2=A00 D2E=3D =C2=A0 =C2=A0 =C2=A00 Chk=3D =C2=A0 =C2=A0 =C2=A03 Sc= r=3D
1

What Can i do????
Regards,
Sayed

-=3D This is automatically added to each message by the mailing script =3D-=
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--
------------=
"Success is never certain. Failure is never final. You may have to= fight that battle more than once to win it." Robert H. Schuller
------------
Henry Martinez, Ph.D.
Postdoctoral Associate
Hillmyer= Research Group

Department of Chemistry
207 Pleasant St. SE
Un= iversity of Minnesota - Twin Cities
Minneapolis, MN 55455-0431

--089e0153697e2c378a04db32a8cf-- From owner-chemistry@ccl.net Thu Apr 25 17:58:00 2013 From: "Soren Eustis seustis]-[bowdoin.edu" To: CCL Subject: CCL: Franck-Condon Overlap in GAMESS Message-Id: <-48610-130425143104-27093-wJwNshkEyLZO6wNfOip0ug*|*server.ccl.net> X-Original-From: Soren Eustis Content-Language: en-US Content-Type: multipart/alternative; boundary="_000_093092221880C24F8F0ABB6CC6A35D6D8F1F37D4EXCH2010MB2bowd_" Date: Thu, 25 Apr 2013 18:30:56 +0000 MIME-Version: 1.0 Sent to CCL by: Soren Eustis [seustis*o*bowdoin.edu] --_000_093092221880C24F8F0ABB6CC6A35D6D8F1F37D4EXCH2010MB2bowd_ Content-Type: text/plain; charset="us-ascii" Content-Transfer-Encoding: quoted-printable CCLers, Does anyone know of a way to account for the Franck-Condon overlap of si= nglet-singlet transitions in GAMESS? I have seen this mentioned as a capab= ility of GAMESS in several places, but I cannot find any information or key= words in the manual. Thanks in advance. Soren --_000_093092221880C24F8F0ABB6CC6A35D6D8F1F37D4EXCH2010MB2bowd_ Content-Type: text/html; charset="us-ascii" Content-ID: <7D43756A899CDF459EA0748862F56DAA|a|bowdoin.edu> Content-Transfer-Encoding: quoted-printable

CCLers,

Does anyone know of a way to account for the Franck-Condo= n overlap of singlet-singlet transitions in GAMESS? I have seen this = mentioned as a capability of GAMESS in several places, but I cannot find an= y information or keywords in the manual.

Thanks in advance.

Soren

--_000_093092221880C24F8F0ABB6CC6A35D6D8F1F37D4EXCH2010MB2bowd_-- From owner-chemistry@ccl.net Thu Apr 25 18:34:00 2013 From: "Billy McCann bwm0005 ~ tigermail.auburn.edu" To: CCL Subject: CCL:G: smd/iefpcm Message-Id: <-48611-130425164706-25548-4VcqPwsuMzSIxtRy8SKCoQ{}server.ccl.net> X-Original-From: Billy McCann Content-Language: en-US Content-Type: multipart/alternative; boundary="_000_9190392422E486449F1E15C0A122B1F156146562SN2PRD0202MB119_" Date: Thu, 25 Apr 2013 20:46:54 +0000 MIME-Version: 1.0 Sent to CCL by: Billy McCann [bwm0005::tigermail.auburn.edu] --_000_9190392422E486449F1E15C0A122B1F156146562SN2PRD0202MB119_ Content-Type: text/plain; charset="us-ascii" Content-Transfer-Encoding: quoted-printable Read about the SMD implicit solvation model here. Marenich, A. V, Cramer, C. J., & Truhlar, D. G. (2009). Universal solvation= model based on solute electron density and on a continuum model of the sol= vent defined by the bulk dielectric constant and atomic surface tensions. T= he Journal of Physical Chemistry. B, 113(18), 6378-96. doi:10.1021/jp810292= n And, no, you cannot use the keywords smd and iefpcm at the same time, for r= easons which will become apparent when you read the paper. Also, read the link below. http://www.gaussian.com/g_tech/g_ur/k_scrf.htm BW ++++++++++++++++++++++++ Billy Wayne McCann, Ph.D. Acevedo Research Auburn University, AL bwayne on irc.freenode.net ++++++++++++++++++++++++ > From: owner-chemistry+bwm0005=3D=3Dauburn.edu^^^ccl.net [mailto:owner-chemist= ry+bwm0005=3D=3Dauburn.edu^^^ccl.net] On Behalf Of hanane Louanas hananelouan= asa/yahoo.fr Sent: Thursday, April 25, 2013 9:10 AM To: Billy McCann Subject: CCL: smd/iefpcm Dear all, I'm looking for the difference between SMD and IEFPCM ? Is that I can use both at the same time keywords (smd/iefpcm)? Best regards, H.Louanas --_000_9190392422E486449F1E15C0A122B1F156146562SN2PRD0202MB119_ Content-Type: text/html; charset="us-ascii" Content-Transfer-Encoding: quoted-printable

Read about the SMD implicit solvation m= odel here.

Marenich, A. V, Cramer,= C. J., & Truhlar, D. G. (2009). Universal solvation model based on sol= ute electron density and on a continuum model of the solvent defined by the= bulk dielectric constant and atomic surface tensions. The Journal of Physical Chemistry. B, 113(18), 637= 8–96. doi:10.1021/jp810292n

And, no, you cannot use the keywords sm= d and iefpcm at the same time, for reasons which will become apparent when = you read the paper.

Also, read the link below.

http://www.gaussian.com/g_tech/g_ur/k_scrf.htm=

++++++++= ;+++++++++++++++= ;+

Billy Wayne McCann, Ph.D.

Acevedo Research

Auburn University, AL=

bwayne on irc.freenode.net

++++++++= ;+++++++++++++++= ;+

From: owner-ch= emistry+bwm0005=3D=3Dauburn.edu^^^ccl.net [mailto:owner-chemistry+bwm= 0005=3D=3Dauburn.edu^^^ccl.net] On Behalf Of hanane Louanas hananelouanasa/yahoo.fr
Sent: Thursday, April 25, 2013 9:10 AM
To: Billy McCann
Subject: CCL: smd/iefpcm

Dear all,

I'm looking for the diff= erence between SMD and IEFPCM ?

Is that I can use both a= t the same time keywords (smd/iefpcm)?

Best regards,=

H.Louanas

--_000_9190392422E486449F1E15C0A122B1F156146562SN2PRD0202MB119_-- From owner-chemistry@ccl.net Thu Apr 25 22:11:00 2013 From: "Mehboob Alam mehboob.cu#,#gmail.com" To: CCL Subject: CCL:G: Difficulty in optimization Message-Id: <-48612-130425220935-27164-y0D4BI40JjXGfxSJOgfOcA*_*server.ccl.net> X-Original-From: Mehboob Alam Content-Type: multipart/alternative; boundary=bcaec546918767cc5f04db3a0617 Date: Fri, 26 Apr 2013 07:39:28 +0530 MIME-Version: 1.0 Sent to CCL by: Mehboob Alam [mehboob.cu^-^gmail.com] --bcaec546918767cc5f04db3a0617 Content-Type: text/plain; charset=ISO-8859-1 Hi All, I was facing this problem few months ago. I asked this to the Gaussian Inc. and according to them this is a bug in this version of G09. They suggested me change the input geometry. Here is their reply (I think it is worth to share): Third, this is an issue which we have identified in G09 Rev. C where it can get stuck in a loop trying to generate a set of redundant internal coordinates. This generation process is fairly complicated and changes in Rev. C fixed a number of problems but this one appeared after release. It will be fixed in the next minor revision. I have identified a minor change to the input which allows this case to run by defining a connectivity matrix. The structure has two issues, 1) long "bond" lengths which are bigger than GaussView identifies as bonded. 2) it has a very long set of atoms with co-linear bonds. The latter require special treatment because conventional angles are not defined at 180 degrees and Rev. C fixes these but then gets stuck. If you add some "bonds" which connect the fragments and define some non- 180 degree angles it is able to generate what appears to be a good set of coordinates and avoid the loop. The easiest way to do this is with GaussView. I do show some copies of GaussView at your site but I have appended the modified input file. You will see that the connectivity matrix has some bonds order 0.5 between atoms 2 48 32 25 5 3 36 34 63 17 33 44 which are all part of the long linear string of atoms to atoms which are non-colinear. These are not "bonds" in the chemical sense but they allow G09 to define a set of optimization coordinates which span the full optimization space. Sorry, but I can't provide you the input file because it was of our collaborators. I hope this will help. Regards, Mehboob On Thu, Apr 25, 2013 at 9:23 PM, Cina Foroutan-Nejad canyslopus{:} yahoo.co.uk wrote: > Dear Bijan, > > I had the same problem in certain jobs (relax scan with modredundant > option) with G09 Rev C01. > I sent an e-mail to Gaussian and told them about the problem about 4 > months ago (received no response yet!). > Simply use an older version! G09 Rev A02 worked for me! > > All the bests, > Cina > > ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ > Cina Foroutan-Nejad, PhD > http://muni.academia.edu/CinaForoutanNejad > > ------------------------------ > *From:* Bijan Mondal mondal.bijan^_^gmail.com > *To:* "Foroutan-Nejad, Cina " > *Sent:* Thursday, 25 April 2013, 15:50 > > *Subject:* CCL:G: Difficulty in optimization > > Dear User, > > I am facing difficulties in optimizing a molecule. > Job status is showing that job is running but scratch file does not show > any progress after showing the molecular specification in the out put. The > job is hanging like that and after that it is just getting terminated after > 3-4 days because of time out. > I have no clue. > I am using Gaussian09 Rev. C.01 > Please help me in this regards. > > Many many thanks in advance. > > With best regards, > Bijan Mondal > > -- > *"There are no such electron-deficient compounds,* > * **only theory-deficient chemists." --* R.E. Rundle > > Bijan Mondal > Research Scholar > Mob: 7667156593 > Department of Chemistry > I.I.T Madras > Chennai > > > --bcaec546918767cc5f04db3a0617 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Hi All,

I was facing this problem few months ago. I aske= d this to the Gaussian Inc. and according to them this is a bug in this ver= sion of G09. They suggested me change the input geometry. Here is their rep= ly (I think it is worth to share):

Third, this = is an issue which we have identified in G09 Rev. C where
it can get stuck in a loop trying to generate a set of r= edundant
internal=A0coordi= nates. =A0This generation process is fairly compl= icated and
changes in Rev. C fixed a number of problems but this on= e appeared=A0after
release. =A0It will be fixed in the next minor revision.=

=A0 =A0 =A0I have identified a minor ch= ange to the input which allows this case
to run by defining a connectivity matrix. =A0The structu= re has two issues,
1) long "bond" lengths which are bigger than G= aussView identifies as
bonded. =A02) it has a very long set of atoms with co-li= near bonds. =A0The
latter require special treatment because conventional an= gles are not
defined at 180 degrees and Rev. C fixes these but then g= ets stuck. If
you add some "bonds" which connect the fragmen= ts and define some non-
180 degree angles it is able to generate what appears to= be a good set
of=A0coordinates<= /span>=A0and avoid the loop.

=A0 =A0 =A0The easiest way to do this i= s with GaussView. I do show some copies
of GaussView at your site but I have appended the modifi= ed input file.
You will see that the connectivity matrix has some bonds= order 0.5
between atoms

2 48
32 25
5 3
36 34
63 17
33 44

which are all part of the long linear s= tring of atoms to atoms which
are non-colinear. =A0These are not "bonds" in = the chemical sense but they
allow G09 to define a set of optimization=A0coordinates=A0which sp= an the
full optimization space.

Sorry, but I can't provide you the input file because it was of our= collaborators.

I hope this will help.

R= egards,

Mehboob

On Thu, = Apr 25, 2013 at 9:23 PM, Cina Foroutan-Nejad canyslopus{:}yahoo.co.uk <owner-chemistry=-=ccl= .net> wrote:

Dear Bijan,

I had the same problem in certain jobs (relax scan with modredundant = option) with G09 Rev C01.=A0
I sent an e-mail to Gaussian and told them about the problem about 4 = months ago (received no response yet!).
Simply use an older version! G09 Rev A02 worked for me!
<= div style=3D"font-style:normal;font-size:16px;background-color:transparent;= font-family:'bookman old style','new york',times,serif">

All the bests,
Cina
++++++++++++++++++++++++++++++++++++++++++++++++= ++++++++++++++++++++++++++++++++++++++

Cina Foroutan-Nejad, PhD
http://muni.academia.edu/CinaForoutanNejad

From: Bijan Mondal m= ondal.bijan^_^gmail.com <owner-chemistry++ccl.net<= /a>>
To: "Forout= an-Nejad, Cina " <canyslopus++yahoo.co.uk>
Sent: Thursday, 25 April 20= 13, 15:50

Subject: = CCL:G: Difficulty in optimization

Dear User,

=A0=A0=A0=A0 I am facing difficulties in= optimizing a molecule.

Job status is=20 showing that job is running but scratch file does not show any progress=20 after showing the molecular specification in the out put. The job is=20 hanging like that and after that it is just getting terminated after 3-4 days because of time out.

I have no clue.<= br>
I am usi= ng Gaussian09 Rev. C.01
Please help me in this regards.

Many many th= anks in advance.

With best re= gards,
Bijan Mondal

--
<= font style=3D"font-family:'comic sans ms',sans-serif" color=3D"#33c= cff">"There ar= e no such electron-deficient compounds,

=A0=A0= =A0=A0=A0=A0=A0=A0=A0=A0=A0 =A0= only theory-deficient chemists." -- R.E. Rundle

<= /font>
=A0
= Bijan Mondal
Research Scholar

Mob: 7667156593
Department of Chemistry
I= .I.T Madras
Chennai

--bcaec546918767cc5f04db3a0617--