From owner-chemistry@ccl.net Mon Aug 2 09:42:00 2010 From: "Rajarshi Guha rajarshi.guha#,#gmail.com" To: CCL Subject: CCL: 2nd Call: CINFlash - Lightning Talks at the Fall ACS, Boston August 2010 Message-Id: <-42402-100802092747-11574-efWVekov71UsoLxUOfwrGw^^server.ccl.net> X-Original-From: Rajarshi Guha Content-Type: text/plain; charset=ISO-8859-1 Date: Mon, 2 Aug 2010 09:27:27 -0400 MIME-Version: 1.0 Sent to CCL by: Rajarshi Guha [rajarshi.guha^^^gmail.com] The ACS Division of Chemical Information (CINF) will be holding an experimental symposium on Monday August 23, at the ACS National Meeting in Boston, titled CINFlash. The symposium will be composed of lightning talks - each talk will be 6 minutes each and will be *strictly* timed. There is no specific topic, but we expect talks to focus on cheminformatics and chemical information. Most importantly, we are not using the ACS abstract submission system (PACS) and instead will be directly collecting short abstracts uptil August 7. As a result, we hope talks will present recent developments and we expect that talks will not rehash material from a year ago or be verbal versions of posters already submitted for the meeting. Abstracts should be submitted to cinf.flash%x%gmail.com Due to this being the first time we are running this, the symposium will be short and likely only have 8 to 10 talks. Thus there will be a selection procedure. To maintain the flow of the symposium we will require slide decks before the meeting so we can set up the machine for smooth transitions. Visit http://acscinf.org/docs/meetings/241nm/blurb_flash/ for more details. If you have any questions mail me at rajarshi.guha%x%gmail.com -- Rajarshi Guha NIH Chemical Genomics Center From owner-chemistry@ccl.net Mon Aug 2 11:08:00 2010 From: "Jim Kress ccl_nospam,kressworks.com" To: CCL Subject: CCL:G: Mass-Weighted Hessian Message-Id: <-42403-100802110705-11134-rCtRnQMVaPkJxIugnlCAZQ]^[server.ccl.net> X-Original-From: "Jim Kress" Content-Language: en-us Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset="us-ascii" Date: Mon, 2 Aug 2010 11:06:31 -0400 MIME-Version: 1.0 Sent to CCL by: "Jim Kress" [ccl_nospam- -kressworks.com] Can you calculate dimensionless normal coordinates with TAMkin or an associated/ related program? Jim -----Original Message----- > From: owner-chemistry+ccl_nospam==kressworks.com() ccl.net [mailto:owner-chemistry+ccl_nospam==kressworks.com() ccl.net] On Behalf Of Toon Verstraelen Toon.Verstraelen_-_UGent.be Sent: Tuesday, July 27, 2010 10:43 AM To: Kress, Jim Subject: CCL:G: Mass-Weighted Hessian Sent to CCL by: Toon Verstraelen [Toon.Verstraelen^UGent.be] Hi Lochana, You just need to divide each column and each row by the square root of the mass of the corresponding atom. This is trivial to do in any almost any programming language. In Python (with the numpy library), it goes like this: hessian_mw = (hessian*mass_diag_inv_sqrt).transpose()*mass_diag_inv_sqrt where 'hessian' is the non-weighted Hessian, 'hessian_mw' is the weighted Hessian and mass_diag_inv_sqrt is a vector with the inverse of the square root of the masses. Note that in this vector, each atom mass is repeated three times, one for x, y and z. Such a vector is constructed starting from a vector of masses: masses3 = numpy.array([masses, masses, masses]).transpose().ravel() mass_diag_inv_sqrt = masses3**(-0.5) We did this (and much more) in the implementation of TAMkin. You may be interested in the program. Visit the website if you want to know more: https://molmod.ugent.be/code/wiki/TAMkin cheers, Toon On 07/27/2010 03:46 PM, Lochana C Menikarachchi lochanac#%#yahoo.com wrote: > Sent to CCL by: "Lochana C Menikarachchi" [lochanac%x%yahoo.com] > Hi All, > > Does anybody know a program that converts gaussian or jaguar generated Cartesian Hessian to a mass-weighted Cartesian hessian? Anybody familiar with Q2MM methods? I tried to contact the authors of this method but couldn't reach them. > > Thanks. > > Lochana> > -- Dr. ir. Toon Verstraelen Center for Molecular Modeling Ghent University Technologiepark 903, B9052 Zwijnaarde Belgium Tel: +32 9 264 65 56 E-mail: Toon.Verstraelen!^!UGent.be http://molmod.UGent.be/ http://molmod.UGent.be/code/http://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt From owner-chemistry@ccl.net Mon Aug 2 13:05:01 2010 From: "Sayed mesa elsayed.elmes{=}yahoo.com" To: CCL Subject: CCL: Suitable basis set for Some gross metal complexs Message-Id: <-42404-100802125314-3815-JtNA8j9XeB1A/V7pffb/hA#%#server.ccl.net> X-Original-From: "Sayed mesa" Date: Mon, 2 Aug 2010 12:53:12 -0400 Sent to CCL by: "Sayed mesa" [elsayed.elmes---yahoo.com] Dear collegues, I want to calculate the binding enthalpy of reaction a given ligand with some metals in the periodic table. The ligand includes C, O, N, H atoms. The metals are Mg, Ca, Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn, Zr, Mo, Ru, Rh, Pd, W, Re, Os, Ir, Pt, Sn and U. I am willing to compare the enthalpy among them. I want to choose suitable basis set for all cases. I checked Exchange Basis Forum and I found LanL2DZ are suitable for all metals above. I would like to know your feedback about this choice. Also, if any body faced a problem with a case or some cases, his/her reply will be appreciated. Thanks in advance, Sayed From owner-chemistry@ccl.net Mon Aug 2 13:40:00 2010 From: "Jamin Krinsky jamink * berkeley.edu" To: CCL Subject: CCL:G: nbo5 error in linke 607 for g09&g03 Message-Id: <-42405-100802131837-27618-MALuV7h3CRcpMuzwf6Iv7g]![server.ccl.net> X-Original-From: Jamin Krinsky Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=ISO-8859-1 Date: Mon, 2 Aug 2010 10:18:07 -0700 MIME-Version: 1.0 Sent to CCL by: Jamin Krinsky [jamink^^berkeley.edu] First, are you sure that the version of Gaussian you have has NBO5? Unless you bought NBO5 and connected it to Gaussian yourself you probably have NBO3.1, which does not recognize the CMO keyword. If you do have the correct version of NBO, your Gaussian input should look something like this: # pop=nboread (and functional/basis etc) Mol. spec. $NBO CMO $END Don't forget the blank line between the molecular specification and the NBO section, or the blank line at the end of the file. Regards, Jamin On Sun, Aug 1, 2010 at 1:02 AM, morteza moghimi m.moghimi.w[a]gmail.com wrote: > > Sent to CCL by: "morteza   moghimi" [m.moghimi.w---gmail.com] > > Hi, everyone > > i have a problem for nbo5 input > i cant build input without error > at the end of the output occure an error that is (( Error: Unrecognizable keyword  >>CMO   << >  Program must halt. >  Error >  Error termination via Lnk1e in C:\G03W\l607.exe)) > > i need a correct input for cmo calculation > please help me > thanks in advance>      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> > > -- Jamin L Krinsky, Ph.D. Molecular Graphics and Computation Facility 175 Tan Hall, University of California, Berkeley, CA 94720 jamink() berkeley.edu, 510-643-0616 http://glab.cchem.berkeley.edu From owner-chemistry@ccl.net Mon Aug 2 17:29:00 2010 From: "Eric Scerri scerri-,-chem.ucla.edu" To: CCL Subject: CCL: Paris workshop on Philosophy of Chemistry / Ecole Poly Message-Id: <-42406-100802172232-23757-vayRbmlatS9mjA8q/njIMQ ~ server.ccl.net> X-Original-From: Eric Scerri Content-Type: multipart/alternative; boundary=Apple-Mail-11--318250464 Date: Mon, 2 Aug 2010 14:22:23 -0700 Mime-Version: 1.0 (Apple Message framework v753.1) Sent to CCL by: Eric Scerri [scerri ~ chem.ucla.edu] --Apple-Mail-11--318250464 Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset=WINDOWS-1252; delsp=yes; format=flowed > > > Descriptif du workshop : samedi 11 septembre 2010 > > CREA : Ecole Polytechnique/CNRS (UMR 7656) > 32, boulevard Victor - 75015 Paris > > Une s=E9ance pl=E9ni=E8re pour aborder la chimie comme une = techno-science =E0 > travers des exemples historiques (intervention confirm=E9e de > Bernadette Bensaude-Vincent, Universit=E9 Paris X). > > Une premi=E8re partie du workshop tentera d=92illustrer diff=E9rentes > approches philosophiques actuelles et d=92ouvrir de nouvelles mises en > relation: > > =FC Approche analytique : Intervention confirm=E9e d=92Eric Scerri > (Universit=E9 de Californie, USA) . > > =FC R=E9action chimique et philosophie des relations : R=E9alismes, > pragmatismes et approches transcendantales : Michel Bitbol et JP > Llored (CREA, Ecole Polytechnique). Intervention confirm=E9e. > > Discussion ouverte : Des ing=E9nieurs, techniciens et chercheurs en > chimie (Ens, IRSN, Ecole Polytechnique=85) sont invit=E9s pour prendre > part aux d=E9bats. > > Une deuxi=E8me partie =E9voquera des concepts possibles pour =E9tudier = la > chimie : > > =FC Le concept d=92Affordance (Intervention confirm=E9e du = philosophe > Rom Harr=E9, Oxford, pr=E9sident de l=92ISPC). > > =FC Le concept de Chemical Closure (Intervention confirm=E9e du > chimiste et philosophe Joseph Earley, Georgetown University, USA). > > =FC Diderot et concepts prometteurs pour la chimie contemporaine > (Fran=E7ois P=E9pin, docteur en histoire et philosophie des sciences, > Universit=E9 Paris X). Intervention confirm=E9e. > > Discussion ouverte. > > Synth=E8se finale : Intervention confirm=E9e d=92Isabelle Stengers = (ULB, > Bruxelles). > > ----------------------------------------------------------------------=20= > -- > ----------------------------------------------------------------------=20= > - > > The Periodic Table: Its Story and Its Significance, by Eric Scerri, > Oxford University Press, 2007. > > http://www.amazon.com/Periodic-Table-Its-Story-Significance/dp/ > 0195305736/ref=3Dsr_1_1?ie=3DUTF8&s=3Dbooks&qid=3D1246750502&sr=3D1-1 > > > --Apple-Mail-11--318250464 Content-Transfer-Encoding: quoted-printable Content-Type: text/html; charset=WINDOWS-1252


Descriptif du workshop : samedi 11 septembre = 2010

CREA : Ecole Polytechnique/CNRS (UMR 7656)
32, boulevard Victor - 75015 Paris

Une = s=E9ance pl=E9ni=E8re pour aborder la chimie comme une techno-science = =E0
travers des exemples historiques = (intervention confirm=E9e de
Bernadette = Bensaude-Vincent, Universit=E9 Paris X).

Une premi=E8re = partie du workshop tentera d=92illustrer diff=E9rentes
approches philosophiques actuelles et d=92ouvrir de = nouvelles mises en
relation:

=FC =     Approche = analytique : Intervention confirm=E9e d=92Eric Scerri
(Universit=E9 de Californie, USA) .

=FC =     R=E9action = chimique et philosophie des relations : R=E9alismes,
pragmatismes et approches transcendantales : Michel = Bitbol et JP
Llored (CREA, Ecole = Polytechnique). Intervention confirm=E9e.

Discussion = ouverte : Des ing=E9nieurs, techniciens et chercheurs en
chimie (Ens, IRSN, Ecole Polytechnique=85) sont = invit=E9s pour prendre
part aux d=E9bats.

Une = deuxi=E8me partie =E9voquera des concepts possibles pour =E9tudier = la
chimie :

=FC     Le concept = d=92Affordance (Intervention confirm=E9e du philosophe
Rom Harr=E9, Oxford, pr=E9sident de = l=92ISPC).

=FC   =   Le concept de Chemical Closure (Intervention confirm=E9e = du
chimiste et philosophe Joseph Earley, = Georgetown University, USA).

=FC     Diderot et concepts = prometteurs pour la chimie contemporaine
Universit=E9 Paris X). = Intervention confirm=E9e.

Discussion ouverte.

Synth=E8se= finale : Intervention confirm=E9e d=92Isabelle Stengers (ULB,
Bruxelles).


The Periodic Table: Its Story and Its Significance, = by Eric Scerri,
Oxford University Press, = 2007.





 =

= --Apple-Mail-11--318250464-- From owner-chemistry@ccl.net Mon Aug 2 19:03:00 2010 From: "David Hose Anthrax_brothers+/-hotmail.com" To: CCL Subject: CCL:G: G03: Local Ionisation Isosurfaces Message-Id: <-42407-100802190136-20560-MVFOKb8Oy3pReD8PnUyFOA]^[server.ccl.net> X-Original-From: "David Hose" Date: Mon, 2 Aug 2010 19:01:34 -0400 Sent to CCL by: "David Hose" [Anthrax_brothers*_*hotmail.com] Dear CCLer's I have a problem that I would appreciate your help with. In Spartan 04, one of the graphical surfaces that can be created is the Local Ionisation Mapped Density Isosurface. However, there is no obvious option available to create this surface in G03. Can anyone tell me either how to create it in G03 or can suggest a Free program that will process the checkpoint file to do it. TIA Dave. From owner-chemistry@ccl.net Mon Aug 2 21:40:00 2010 From: "Guilherme Lu s Cordeiro guilhermecord---gmail.com" To: CCL Subject: CCL: Scale factor in frequency jobs Message-Id: <-42408-100802212808-16219-augKbjXCFJhTQ+v9Myo+Jw..server.ccl.net> X-Original-From: "Guilherme Lu s Cordeiro" Date: Mon, 2 Aug 2010 21:28:07 -0400 Sent to CCL by: "Guilherme Lu s Cordeiro" [guilhermecord[]gmail.com] Dear CCL members, I'd like to know how valid is a scale factor. Actually, I am interested in analysing the vibrational normal modes of two flavonoids(baicalein and naringenin), so I did a frequency job at B3LYP level. I know that Guassian do compute the frequency numbers from force constants, but is it necessary to use a scale factor for comparisons between experimental and theoretical data? And where do these scale factors come from? I would appreciate any help and also any article quotations about scale factors. Regards, Guilherme. guilhermecord]=[gmail.com Brazil, So Paulo From owner-chemistry@ccl.net Mon Aug 2 22:50:00 2010 From: "Mahmoud A. A. Ibrahim m.ibrahim|compchem.net" To: CCL Subject: CCL:G: Scale factor in frequency jobs Message-Id: <-42409-100802224817-17989-+Py7MxAF1EMDx/g+3f8dnQ]![server.ccl.net> X-Original-From: "Mahmoud A. A. Ibrahim" Content-Type: multipart/alternative; boundary=0016367f9e1ce64789048ce258d0 Date: Tue, 3 Aug 2010 03:48:08 +0100 MIME-Version: 1.0 Sent to CCL by: "Mahmoud A. A. Ibrahim" [m.ibrahim[a]compchem.net] --0016367f9e1ce64789048ce258d0 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Dear Guilherme Yes, it is necessary to use scale factor. It depends on your calculation level and basis set. You can find some scale factors in the following ref.: *Foresman, J. B. and =C6. Frisch (1996). Exploring chemistry with electroni= c structure methods. Pittsburgh Gaussian. *Andersson, M. P. and P. Uvdal (2005). "New Scale Factors for Harmonic Vibrational Frequencies Using the B3LYP Density Functional Method with the Triple-=CE=B6 Basis Set 6-311+G(d,p)." The Journal of Physical Chemistry A 109(12): 2937-2941. Sincerely; M. Ibrahim On Tue, Aug 3, 2010 at 2:28 AM, Guilherme Lu s Cordeiro guilhermecord---gmail.com wrote: > > Sent to CCL by: "Guilherme Lu s Cordeiro" [guilhermecord[]gmail.com] > Dear CCL members, > > I'd like to know how valid is a scale factor. Actually, I am interested i= n > analysing the vibrational normal modes of two flavonoids(baicalein and > naringenin), so I did a frequency job at B3LYP level. I know that Guassia= n > do compute the frequency numbers from force constants, but is it necessar= y > to use a scale factor for comparisons between experimental and theoretica= l > data? And where do these scale factors come from? I would appreciate any > help and also any article quotations about scale factors. > > Regards, > Guilherme. > guilhermecord=3Dgmail.com > Brazil, So Paulo > > > > -=3D This is automatically added to each message by the mailing script = =3D-> > > --=20 Mahmoud A. A. Ibrahim Current Address 7.05, School of Chemistry, The University of Manchester, Oxford Road, Manchester, M13 9PL, United Kingdom. Home Address Chemistry Department, Faculty of Science, Minia University, Minia 61519, Egypt. Contact Information Email: m.ibrahim . compchem.net Website: www.compchem.net Fax No.: +20862342601 --0016367f9e1ce64789048ce258d0 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Dear Guilherme
Yes, it is necessary to use scale factor. It depends on = your calculation level and basis set.
You can find some scale fac= tors in the following ref.:

*Foresman, J. B. and = =C6. Frisch (1996). Exploring chemistry with electronic structure methods. = Pittsburgh Gaussian.
*Andersson, M. P. and P. Uvdal (2005). "New Scale Factors for Har= monic Vibrational Frequencies Using the B3LYP Density Functional Method wit= h the Triple-=CE=B6 Basis Set 6-311+G(d,p)." The Journal of Physical C= hemistry A 109(12): 2937-2941.

Sincerely;
M. Ibrahim

On Tue, Aug 3, 2010 at 2:28 AM, Guilherme Lu s Cordeiro <= a href=3D"http://guilhermecord---gmail.com">guilhermecord---gmail.com <= span dir=3D"ltr"><owner-chemi= stry . ccl.net> wrote:

Sent to CCL by: "Guilherme Lu =A0s Cordeiro" [guilhermecord[]gmail.com]
Dear CCL members,

I'd like to know how valid is a scale factor. Actually, I am interested= in analysing the vibrational normal modes of two flavonoids(baicalein and = naringenin), so I did a frequency job at B3LYP level. I know that Guassian = do compute the frequency numbers from force constants, but is it necessary = to use a scale factor for comparisons between experimental and theoretical = data? And where do these scale factors come from? I would appreciate any he= lp and also any article quotations about scale factors.

Regards,
Guilherme.
guilhermecord=3Dgmail.com
Brazil, So Paulo



-=3D This is automatically added to each message by the mailing script =3D-=
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=A0 =A0 =A0 =A0 =A0 =A0= =A0 =A0 =A0 Mahmoud A. A. Ibrahim=A0 =A0 =A0 =A0=A0
=A0 =A0 =A0 =A0 = =A0 =A0 =A0 =A0 =A0 =A0 =A0=A0 Current Address
=A0 =A0 =A0 =A0 =A0 =A0 = =A0 =A0=A0 7.05, School of Chemistry,
=A0 =A0 =A0 =A0 =A0 =A0 =A0 The Un= iversity of Manchester,
=A0 =A0 =A0 =A0=A0 Oxford Road, Manchester, M13 9PL,
=A0 =A0 =A0 =A0 = =A0 =A0 =A0 =A0 =A0 =A0 =A0=A0 United Kingdom.

=A0 =A0 =A0 =A0 =A0 = =A0 =A0 =A0 =A0 =A0 =A0 =A0 Home Address
=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0= =A0 Chemistry Department,
=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0=A0 Fa= culty of Science,
=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 Minia = University,
=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0=A0 Minia 61519,
=A0 = =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 Egypt.

= =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0=A0 Contact Information
=A0 =A0 = =A0 =A0 =A0=A0 Email: m.ibrahim . c= ompchem.net
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--0016367f9e1ce64789048ce258d0-- From owner-chemistry@ccl.net Mon Aug 2 23:25:00 2010 From: "Michael Sullivan Michael(_)ihpc.a-star.edu.sg" To: CCL Subject: CCL: Scale factor in frequency jobs Message-Id: <-42410-100802232110-22945-xeKoIW08isw4SDPfqy+0EQ~~server.ccl.net> X-Original-From: Michael Sullivan Content-Language: en-US Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="iso-8859-1" Date: Tue, 3 Aug 2010 11:20:57 +0800 MIME-Version: 1.0 Sent to CCL by: Michael Sullivan [Michael|-|ihpc.a-star.edu.sg] Guilherme, Leo Radom published a paper on this some time ago but it has become one of the standards for use with DFT. The reasons for using this are discussed a bit too. Here is the reference: Harmonic Vibrational Frequencies: An Evaluation of Hartree Fock, Møller-Plesset, Quadratic Configuration Interaction, Density Functional Theory and Semiempirical Scale Factors, A.P. Scott and L. Radom, J. Phys. Chem., 100, 16502 (1996). http://dx.doi.org/10.1021/jp960976r Mike michael{:}ihpc.a-star.edu.sg http://www.sullivan.sg/ -----Original Message----- > From: owner-chemistry+michael==ihpc.a-star.edu.sg{:}ccl.net [mailto:owner-chemistry+michael==ihpc.a-star.edu.sg{:}ccl.net] On Behalf Of Guilherme Lu s Cordeiro guilhermecord---gmail.com Sent: Tuesday, August 03, 2010 9:28 AM To: Michael Sullivan Subject: CCL: Scale factor in frequency jobs Sent to CCL by: "Guilherme Lu s Cordeiro" [guilhermecord[]gmail.com] Dear CCL members, I'd like to know how valid is a scale factor. Actually, I am interested in analysing the vibrational normal modes of two flavonoids(baicalein and naringenin), so I did a frequency job at B3LYP level. I know that Guassian do compute the frequency numbers from force constants, but is it necessary to use a scale factor for comparisons between experimental and theoretical data? And where do these scale factors come from? I would appreciate any help and also any article quotations about scale factors. Regards, Guilherme. guilhermecord=gmail.com Brazil, So Paulo ** Impact - Honesty - Performance - Co-operation ** This email is confidential and may be privileged. If you are not the intended recipient, please delete it and notify us immediately. Please do not copy or use it for any purpose, or disclose its contents to any other person. Thank you. From owner-chemistry@ccl.net Mon Aug 2 23:59:00 2010 From: "Mahmoud A. A. Ibrahim m.ibrahim-,-compchem.net" To: CCL Subject: CCL:G: unknown Gaussian09 error Message-Id: <-42411-100802234018-12392-l83xR0quMRdR1i/T7VXnyQ-*-server.ccl.net> X-Original-From: "Mahmoud A. A. Ibrahim" Content-Type: multipart/alternative; boundary=0016e64c2764fbdf7e048ce312d7 Date: Tue, 3 Aug 2010 04:40:10 +0100 MIME-Version: 1.0 Sent to CCL by: "Mahmoud A. A. Ibrahim" [m.ibrahim]~[compchem.net] --0016e64c2764fbdf7e048ce312d7 Content-Type: text/plain; charset=ISO-8859-1 Dear David This is the first time for me to see this error, so my reply may NOT be helpful, I believe this error is not returned to Gaussian calculation (e.g. keywords, computational limitation). It may be returned to the compiler used during Gaussian Setup. Sincerely; M. Ibrahim On Fri, Jul 30, 2010 at 9:10 PM, David Hoover hooverdm||helix.nih.gov < owner-chemistry^ccl.net> wrote: > > Sent to CCL by: David Hoover [hooverdm- -helix.nih.gov] > Would anyone be able to interpret the following error from Gaussian09? > > Error: segmentation violation, address not mapped to object > rax 00002aa8ae47f150, rbx 000000000001e0b4, rcx 00002aab69413790 > rdx 0000000000000043, rsp 000000005428c1c0, rbp 000000005428c2f0 > rsi 0000000000000016, rdi 00000000000000fd, r8 000000000000137c > r9 00000000014e2338, r10 0000000000000000, r11 00000000000008b9 > r12 0000000000048783, r13 0000000000000001, r14 000000005428e610 > r15 0000000000000387 > 0 0xb1a5c0 pickr4_ + 0x270 > 1 0x802659 prmraf_ + 0x4ca9 > 2 0x5bef3a prrfsu_ + 0x31ba > 3 0x520f3e fofraf_ + 0x1b2e > 4 0x5107b0 fofdir_ + 0x2750 > 5 0x4fbe95 fof2e_ + 0x1485 > 6 0x4c2330 axfrmf_ + 0xd90 > 7 0x66c722 ax_ + 0x1012 > 8 0x552ee2 lineq2_ + 0xe52 > 9 0x4d662b cphf_ + 0x1f2b > 10 0x40e22e minotr_ + 0xaafe > 11 0x403710 MAIN_ + 0xb0 > 12 0x403648 > ********************************************************************* > > David Hoover > Helix Systems Staff > http://helix.nih.govhttp://www.ccl.net/chemistry/sub_unsub.shtmlConferences: > http://server.ccl.net/chemistry/announcements/conferences/> > > -- Mahmoud A. A. Ibrahim Current Address 7.05, School of Chemistry, The University of Manchester, Oxford Road, Manchester, M13 9PL, United Kingdom. Home Address Chemistry Department, Faculty of Science, Minia University, Minia 61519, Egypt. Contact Information Email: m.ibrahim^compchem.net Website: www.compchem.net Fax No.: +20862342601 --0016e64c2764fbdf7e048ce312d7 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Dear David
This is the first time for me to see this error, so my reply= may NOT be helpful, I=A0believe=A0this error is not returned to=A0Gaussian= =A0calculation (e.g. keywords, computational limitation). It may be=A0retur= ned=A0to the compiler used during Gaussian Setup.=A0
Sincerely;
M. Ibrahim


On Fri, Jul 30, 2010 at = 9:10 PM, David Hoover hooverdm||helix.nih.gov <owner-chemistry^ccl.net> wr= ote:

Sent to CCL by: David Hoover [hooverdm- -helix.nih.gov]
Would anyone be able to interpret the following error from Gaussian09?

Error: segmentation violation, address not mapped to object
=A0 rax 00002aa8ae47f150, rbx 000000000001e0b4, rcx 00002aab69413790
=A0 rdx 0000000000000043, rsp 000000005428c1c0, rbp 000000005428c2f0
=A0 rsi 0000000000000016, rdi 00000000000000fd, r8 =A0000000000000137c
=A0 r9 =A000000000014e2338, r10 0000000000000000, r11 00000000000008b9
=A0 r12 0000000000048783, r13 0000000000000001, r14 000000005428e610
=A0 r15 0000000000000387
=A00 =A00xb1a5c0 =A0pickr4_ + 0x270
=A01 =A00x802659 =A0prmraf_ + 0x4ca9
=A02 =A00x5bef3a =A0prrfsu_ + 0x31ba
=A03 =A00x520f3e =A0fofraf_ + 0x1b2e
=A04 =A00x5107b0 =A0fofdir_ + 0x2750
=A05 =A00x4fbe95 =A0fof2e_ + 0x1485
=A06 =A00x4c2330 =A0axfrmf_ + 0xd90
=A07 =A00x66c722 =A0ax_ + 0x1012
=A08 =A00x552ee2 =A0lineq2_ + 0xe52
=A09 =A00x4d662b =A0cphf_ + 0x1f2b
=A010 =A00x40e22e =A0minotr_ + 0xaafe
=A011 =A00x403710 =A0MAIN_ + 0xb0
=A012 =A00x403648
=A0*********************************************************************
David Hoover
Helix Systems Staff
http://helix.nih.gov=



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