From owner-chemistry@ccl.net Mon Jul 30 04:41:01 2007 From: "Jamie Platts platts(0)Cardiff.ac.uk" To: CCL Subject: CCL: free logP program for metals Message-Id: <-34821-070727113114-11486-zbt0gDvjpDKE5NIRfk+6cQ[#]server.ccl.net> X-Original-From: "Jamie Platts" Content-Disposition: inline Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=US-ASCII Date: Fri, 27 Jul 2007 12:24:50 +0100 Mime-Version: 1.0 Sent to CCL by: "Jamie Platts" [platts[-]Cardiff.ac.uk] Hi A couple of years ago we published an approach based on polar surface areas to do just this: Scaled polar surface area descriptors: development and application to three sets of partition coefficients, R.A. Saunders, J.A. Platts, New J. Chem., 2004, 28, 166. I'm not sure about running under windows though. Jamie ---------------------------------------------------------- Jamie Platts School of Chemistry Phone: +44 (0) 2920 874950 Cardiff University Email: platts|a|cf.ac.uk Park Place FAX: +44 (0) 2920 874030 Cardiff CF10 3AT www.cf.ac.uk/chemy >>> "ilknurca^kou.edu.tr" 07/27/07 9:18 am >>> Sent to CCL by: ilknurca]~[kou.edu.tr Hi, Anybody knows free software program calculates logP values for metallo phthalocyanines running windows? Thanks for attention..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 Jul 30 05:40:00 2007 From: "Fco. Javier Modrego modrego{:}unizar.es" To: CCL Subject: CCL:G: Optimized molecules - Draw Message-Id: <-34822-070730051328-1865-hx4LfQuH6hy8o2OB5JKhww^_^server.ccl.net> X-Original-From: "Fco. Javier Modrego" Content-Type: multipart/alternative; boundary="============_-1026335723==_ma============" Date: Mon, 30 Jul 2007 11:12:42 +0200 Mime-Version: 1.0 Sent to CCL by: "Fco. Javier Modrego" [modrego||unizar.es] --============_-1026335723==_ma============ Content-Type: text/plain; charset="us-ascii" ; format="flowed" They seem very similar to those on http://www.ccc.uga.edu/~swheele2/hfsmol/ but I dont think the program is publicly available... F.J. Modrego > > >can you people tell me which software has been used to draw the >following molecule > >click on link below > >http://img2.freeimagehosting.net/image.php?89ebec4e78.jpg > >also can someone recommend me a software that can make colorless, >editable and publishable drawing of optimized geometry a molecule >generated by Gaussview/Gaussian 03 > > > >Ready for the edge of your seat? >Check out >tonight's top picks on Yahoo! TV. -- Dr. F.J. Modrego Department of Inorganic Chemistry Facultad de Ciencias University of Zaragoza 50009 ZARAGOZA SPAIN Tel <34>-976-762288 Fax <34>-976-761187 E-mail: modrego*|*unizar.es --============_-1026335723==_ma============ Content-Type: text/html; charset="us-ascii" Re: CCL:G: Optimized molecules - Draw
They seem very similar to those on
http://www.ccc.uga.edu/~swheele2/hfsmol/
but I dont think the program is publicly available...

                F.J. Modrego




can you people tell me which software has been used to draw the following molecule

click on link below

http://img2.freeimagehosting.net/image.php?89ebec4e78.jpg

also can someone recommend me a software that can make colorless, editable and publishable drawing of optimized geometry a molecule generated by Gaussview/Gaussian 03
 
Ready for the edge of your seat? Check out tonight's top picks on Yahoo! TV.


--
 Dr. F.J. Modrego
 Department of Inorganic Chemistry
 Facultad de Ciencias
 University of Zaragoza
 50009 ZARAGOZA
 SPAIN
 Tel <34>-976-762288
 Fax <34>-976-761187
 E-mail:  modrego*|*unizar.es
--============_-1026335723==_ma============-- From owner-chemistry@ccl.net Mon Jul 30 06:59:00 2007 From: "Petra Imhof Petra.Imhof:+:iwr.uni-heidelberg.de" To: CCL Subject: CCL: Workshop "Methods of Molecular Simulation 2007" in Heidelberg Message-Id: <-34823-070730064720-17223-0E/fSw9VbnPfRrKuwPUHqw-.-server.ccl.net> X-Original-From: Petra Imhof Content-Disposition: inline Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="iso-8859-1" Date: Mon, 30 Jul 2007 12:10:59 +0200 MIME-Version: 1.0 Sent to CCL by: Petra Imhof [Petra.Imhof*o*iwr.uni-heidelberg.de] Dear colleagues, we would like to invite you to participate in and contribute to the IGK710 Workshop "Methods of Molecular Simulaition 2007" Sep 24 - 26, 2007, IWR Heidelberg. For registration and further information please visit http://spider.iwr.uni-heidelberg.de/~jprinz/mms07/index.php The objective of the workshop is to report on new developments in the field of methods for molecular simulation, including the topics: * Network-based and Markov state models * Statistical Mechanics * Quantum and Quantum-Classical Methods * Multi-Scale and Coarse-Graining Methods * Protein Folding and Conformational Rearrangement Confirmed invited Speakers are: Pascal Auffinger, IBMC/CNRS Strasbourg Christoph Dellago, University of Vienna Catherine Etchebest, Université Diderot Paris Irmgard Frank, LMU Munich Stefanie Muff, University of Zurich Francois Nedelec, EMBL Heidelberg Frank Noe, FU Berlin Christian Ochsenfeld, University of Tuebingen Fabio Petrucci, SISSA Trieste Ulrich Schwarz, BIOMS Heidelberg Andrew Torda, University of Hamburg Mireia Garcia Viloca, Barcelona There is also an introductory session on the morning of Sep 24th, which is meant to educate beginners in the field and researchers from other fields. we look forward to seeing you in Heidelberg, the organizing comittee Jan-Hendrik Prinz, Karine Voltz, Petra Imhof P.S. Please excuse multiple posting. From owner-chemistry@ccl.net Mon Jul 30 13:55:00 2007 From: "Mohamed Imran PK imranpkm*gmail.com" To: CCL Subject: CCL:G: Optimized molecules - Draw Message-Id: <-34824-070729140528-12816-X4cnzU/5VbFsvlbgydUmVQ-#-server.ccl.net> X-Original-From: "Mohamed Imran PK" Content-Disposition: inline Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1 Date: Sun, 29 Jul 2007 22:30:42 +0530 MIME-Version: 1.0 Sent to CCL by: "Mohamed Imran PK" [imranpkm .. gmail.com] To me this looks like the 3 D coordinates have been used by the program ORTEP to generate this type of picture. Imran On 7/28/07, John Merle jkmerle~~yahoo.com wrote: > > Sent to CCL by: John Merle [jkmerle(_)yahoo.com] > Mike, > > This figure looks to have been generated by either > Molecule or Ball and Stick. Both are Mac programs and > are still available but are no longer being developed. > > John Merle > --- "Mike hang mikehang2007*yahoo.com" > wrote: > > > Dear CCL users > > > > can you people tell me which software has been used > > to draw the following molecule > > > > click on link below > > > > > http://img2.freeimagehosting.net/image.php?89ebec4e78.jpg > > > > also can someone recommend me a software that can > > make colorless, editable and publishable drawing of > > optimized geometry a molecule generated by > > Gaussview/Gaussian 03 > > > > > > --------------------------------- > > Ready for the edge of your seat? Check out tonight's > > top picks on Yahoo! TV. > > > > > ____________________________________________________________________________________ > Boardwalk for $500? In 2007? Ha! Play Monopoly Here and Now (it's updated for today's economy) at Yahoo! Games. > http://get.games.yahoo.com/proddesc?gamekey=monopolyherenow> > > > From owner-chemistry@ccl.net Mon Jul 30 14:29:00 2007 From: "Elaine Meng meng**cgl.ucsf.edu" To: CCL Subject: CCL: CSB 2007 Molecular Visualization Tutorial Message-Id: <-34825-070730141644-32613-zAlRR4w4twQCrbh6X+RJVA/./server.ccl.net> X-Original-From: "Elaine Meng" Date: Mon, 30 Jul 2007 14:16:41 -0400 Sent to CCL by: "Elaine Meng" [meng]*[cgl.ucsf.edu] Announcement: basic tutorial on molecular graphics presented by some of the Chimera developers Introduction to Molecular Visualization Tutorial (Aug 13, 2007) Computational Systems Bioinformatics (CSB) conference University of California, San Diego http://www.lifesciencessociety.org/CSB2007/index07.html Tutorials are free to Life Sciences Society members, but membership costs 60 dollars. Online registration: http://www.lifesciencessociety.org/CSB2007/regis07.html Tutorials schedule: http://www.lifesciencessociety.org/CSB2007/tutorsch.html Abstract for this tutorial (AM2 on the schedule): Attendees will learn the basics of molecular visualization and will be provided an overview of available tools and techniques for visualization, analysis and modeling of protein structure. To make these concepts more concrete, attendees will be shown the academic program UCSF Chimera in more detail, and receive instruction in its features and use. The field of structural biology is still changing, and new techniques are continually being developed. Attendees will be shown how they can add new analysis techniques and their own data to the visualization. From owner-chemistry@ccl.net Mon Jul 30 16:20:01 2007 From: "Yousef Sharifi ysharifi- -gmail.com" To: CCL Subject: CCL:G: HF/6-31 calculation on C6h5 Message-Id: <-34826-070730154312-27279-yF4m9TLwGTVxRbUYOvFdsw:+:server.ccl.net> X-Original-From: "Yousef Sharifi" Content-Language: en-us Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset="us-ascii" Date: Mon, 30 Jul 2007 15:42:41 -0400 MIME-Version: 1.0 Sent to CCL by: "Yousef Sharifi" [ysharifi/./gmail.com] I am trying to do HF/6-31 calculation on C6h5 radical but the calculation fails in the first lnk502.exe, Is there any solution for this? Here is the error: Restarting incremental Fock formation. Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 >>>>>>>>>> Convergence criterion not met. SCF Done: E(UHF) = -230.049559258 A.U. after 129 cycles Convg = 0.1638D-03 -V/T = 2.0015 S**2 = 1.0195 Annihilation of the first spin contaminant: S**2 before annihilation 1.0195, after 0.8018 Convergence failure -- run terminated. Error termination via Lnk1e in C:\G03W\l502.exe at Mon Jul 30 13:49:09 2007. Thanks Yousef From owner-chemistry@ccl.net Mon Jul 30 16:55:00 2007 From: "Marcelo Puiatti marcelo.puiatti-#-gmail.com" To: CCL Subject: CCL:G: Optimized molecules - Draw Message-Id: <-34827-070730105106-19639-U212J891jQQ4rfvMa3KbGQ#server.ccl.net> X-Original-From: "Marcelo Puiatti" Content-Type: multipart/alternative; boundary="----=_Part_21609_26289376.1185803572568" Date: Mon, 30 Jul 2007 10:52:52 -0300 MIME-Version: 1.0 Sent to CCL by: "Marcelo Puiatti" [marcelo.puiatti(_)gmail.com] ------=_Part_21609_26289376.1185803572568 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Content-Disposition: inline Javier, VMD te permite leer cube files de gaussian. Tiene muchas representaciones para utilizar, en particular a m=ED me parece m=E1s pr=E1ctico que Molden On 7/30/07, Fco. Javier Modrego modrego{:}unizar.es wrote: > > They seem very similar to those on > http://www.ccc.uga.edu/~swheele2/hfsmol/ > but I dont think the program is publicly available... > > F.J. Modrego > > > > > can you people tell me which software has been used to draw the following > molecule > > click on link below > > http://img2.freeimagehosting.net/image.php?89ebec4e78.jpg > > also can someone recommend me a software that can make colorless, editabl= e > and publishable drawing of optimized geometry a molecule generated by > Gaussview/Gaussian 03 > > > > ------------------------------ > > Ready for the edge of your seat? Check out tonight's top pickson Yahoo! TV. > > > > -- > > Dr. F.J. Modrego > Department of Inorganic Chemistry > Facultad de Ciencias > University of Zaragoza > 50009 ZARAGOZA > SPAIN > Tel <34>-976-762288 > Fax <34>-976-761187 > E-mail: modrego-*-unizar.es > ------=_Part_21609_26289376.1185803572568 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Content-Disposition: inline Javier, VMD te permite leer cube files de gaussian.
Tiene muchas representaciones para utilizar, en particular a m=ED me parece= m=E1s pr=E1ctico que Molden

On 7/3= 0/07, Fco. Javier Modrego modrego{:}unizar.es= < owner-chemistry!=!ccl.net> = wrote:
They seem very similar to those on
but I dont think the program is publicly available...

                F.J. Modrego




can you people tell me which software has been used to draw the following molecule

click on link below

http:= //img2.freeimagehosting.net/image.php?89ebec4e78.jpg

also can someone recommend me a software that can make colorless, editable and publishable drawing of optimized geometry a molecule generated by Gaussview/Gaussian 03
 
Ready for the edge of your seat? Check out tonight's top picks on Yahoo! TV.


--
 Dr. F.J. Modrego
 Department of Inorganic Chemistry
 Facultad de Ciencias
 University of Zaragoza
 50009 ZARAGOZA
 SPAIN
 Tel <34>-976-762288
 Fax <34>-976-761187
 E-mail:  modrego-*-unizar.es

------=_Part_21609_26289376.1185803572568-- From owner-chemistry@ccl.net Mon Jul 30 17:46:00 2007 From: "Dave Hose anthrax_brothers!^!hotmail.com" To: CCL Subject: CCL:G: HF/6-31 calculation on C6h5 Message-Id: <-34828-070730174452-30100-ZG50iMomAcDGC3gpU4fH/w _ server.ccl.net> X-Original-From: "Dave Hose" Date: Mon, 30 Jul 2007 17:44:49 -0400 Sent to CCL by: "Dave Hose" [anthrax_brothers : hotmail.com] Yousef, Have a look at the pages that Dave Young has posted here on CCL for his suggestions on SCF instability issues. http://www.ccl.net/cca/documents/dyoung/topics-framed/converge.shtml (It's worth buying his book. Details at the bottom of the above page). Slightly OT. From personal experience, I've noticed that DFT's of open-shell systems are prone to SCF instalibilities, especially on radical anions when using basis sets that have diffusion terms. A trick that works for me 90% of the time, is running the single point calculation with a smaller basis set (same charge and multiplicity) followed by vibrational analysis. The better quality hessian that is generated from the frequency calculation usually cures the SCF instability problem when the calculation is rerun using a larger basis set containing diffusion terms. Regards, Dave. >From: "Yousef Sharifi ysharifi- -gmail.com" >Reply-To: "CCL Subscribers" >To: "Hose, David -id4ut-" >Subject: CCL:G: HF/6-31 calculation on C6h5 >Date: Mon, 30 Jul 2007 15:42:41 -0400 > > >Sent to CCL by: "Yousef Sharifi" [ysharifi/./gmail.com] >I am trying to do HF/6-31 calculation on C6h5 radical but the calculation >fails in the first lnk502.exe, Is there any solution for this? Here is the >error: > >Restarting incremental Fock formation. > Rare condition: small coef for last iteration: 0.000D+00 > Rare condition: small coef for last iteration: 0.000D+00 > Rare condition: small coef for last iteration: 0.000D+00 > Rare condition: small coef for last iteration: 0.000D+00 > Rare condition: small coef for last iteration: 0.000D+00 > Rare condition: small coef for last iteration: 0.000D+00 > >>>>>>>>>> Convergence criterion not met. > SCF Done: E(UHF) = -230.049559258 A.U. after 129 cycles > Convg = 0.1638D-03 -V/T = 2.0015 > S**2 = 1.0195 > Annihilation of the first spin contaminant: > S**2 before annihilation 1.0195, after 0.8018 > Convergence failure -- run terminated. > Error termination via Lnk1e in C:\G03W\l502.exe at Mon Jul 30 13:49:09 >2007. > >Thanks > >Yousef> >-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+- +-+ > > > From owner-chemistry@ccl.net Mon Jul 30 18:22:00 2007 From: "Soren Eustis soren_._jhu.edu" To: CCL Subject: CCL:G: HF/6-31 calculation on C6h5 Message-Id: <-34829-070730172941-9986-ItWG7Zx/wQL/p5x9Oqw60A]|[server.ccl.net> X-Original-From: "Soren Eustis" Content-language: en-us Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset="us-ascii" Date: Mon, 30 Jul 2007 17:29:14 -0400 MIME-Version: 1.0 Sent to CCL by: "Soren Eustis" [soren|,|jhu.edu] Try scf=qc or scf=maxcycle=512 Soren N. Eustis, M.A. Graduate Research Assistant Department of Chemistry Johns Hopkins University Remsen Hall 3400 N Charles Street Baltimore, MD 21218 (410) 516-4675 (office) (410) 925-5167 (cell) (410) 516-8420 (fax) soren%x%jhu.edu -----Original Message----- > From: owner-chemistry%x%ccl.net [mailto:owner-chemistry%x%ccl.net] Sent: Monday, July 30, 2007 3:43 PM To: Eustis, Soren Subject: CCL:G: HF/6-31 calculation on C6h5 Sent to CCL by: "Yousef Sharifi" [ysharifi/./gmail.com] I am trying to do HF/6-31 calculation on C6h5 radical but the calculation fails in the first lnk502.exe, Is there any solution for this? Here is the error: Restarting incremental Fock formation. Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 >>>>>>>>>> Convergence criterion not met. SCF Done: E(UHF) = -230.049559258 A.U. after 129 cycles Convg = 0.1638D-03 -V/T = 2.0015 S**2 = 1.0195 Annihilation of the first spin contaminant: S**2 before annihilation 1.0195, after 0.8018 Convergence failure -- run terminated. Error termination via Lnk1e in C:\G03W\l502.exe at Mon Jul 30 13:49:09 2007. Thanks Yousefhttp://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 Jul 30 18:57:00 2007 From: "N. Sukumar nagams_+_rpi.edu" To: CCL Subject: CCL:G: HF/6-31 calculation on C6h5 Message-Id: <-34830-070730181802-26700-ngohC6k91GvMtBQWpl00pQ(0)server.ccl.net> X-Original-From: "N. Sukumar" Content-Disposition: inline Content-Transfer-Encoding: binary Content-Type: text/plain Date: Mon, 30 Jul 2007 17:05:38 -0400 MIME-Version: 1.0 Sent to CCL by: "N. Sukumar" [nagams]![rpi.edu] See this white paper from the CCL archives: http://ccl.net/cca/documents/dyoung/topics-framed/converge.shtml Dr. N. Sukumar Rensselaer Exploratory Center for Cheminformatics Research Center for Biotechnology and Interdisciplinary Studies Rensselaer Polytechnic Institute http://reccr.chem.rpi.edu/ ==============Original message text=============== On Mon, 30 Jul 2007 15:42:41 EDT "Yousef Sharifi ysharifi- -gmail.com" wrote: Sent to CCL by: "Yousef Sharifi" [ysharifi/./gmail.com] I am trying to do HF/6-31 calculation on C6h5 radical but the calculation fails in the first lnk502.exe, Is there any solution for this? Here is the error: Restarting incremental Fock formation. Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 >>>>>>>>>> Convergence criterion not met. SCF Done: E(UHF) = -230.049559258 A.U. after 129 cycles Convg = 0.1638D-03 -V/T = 2.0015 S**2 = 1.0195 Annihilation of the first spin contaminant: S**2 before annihilation 1.0195, after 0.8018 Convergence failure -- run terminated. Error termination via Lnk1e in C:\G03W\l502.exe at Mon Jul 30 13:49:09 2007. Thanks Yousefhttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt===========End of original message text=========== From owner-chemistry@ccl.net Mon Jul 30 20:39:00 2007 From: "Nihan Aldis naldis-x-gmail.com" To: CCL Subject: CCL:G: "gen" keyword for ONIOM Message-Id: <-34831-070730203506-23819-CmF2jIwuX2bb64/HLKUT0Q*|*server.ccl.net> X-Original-From: "Nihan Aldis" Date: Mon, 30 Jul 2007 20:35:01 -0400 Sent to CCL by: "Nihan Aldis" [naldis ~~ gmail.com] Dear CCLers, When I use gen keyword in Oniom calculation on a Silicon cluster, I have some problems. This is part of my input: RunGauss %chk=Si353Gen2 %nproc=1 %mem=1000MB p opt oniom(b3lyp/Gen:am1/sparse) gfinput iop(6/7=3) gen 0 1 0 1 0 1 Si 0 1.724600 -4.250418 1.968610 H Si 0 3.751190 -3.034175 1.924736 L H 1 Si 0 5.662891 -4.357333 1.929145 L Si 0 6.231758 -5.525771 3.838685 L Si 0 8.593935 -5.661679 3.806473 L Si 0 9.324290 -4.582704 5.732750 L Si 0 11.401024 -3.435620 5.647742 L Si 0 11.390783 -1.944169 3.792553 L Si 0 9.600614 -0.392726 3.864778 L Si 0 9.613309 0.972654 1.922365 L Si 0 9.567945 -0.388159 0.000714 L Si 0 9.613275 0.961448 -1.928825 L Si 0 9.600508 -0.415218 -3.863267 L Si 0 11.390636 -1.966275 -3.782136 L ....................... ......................... H 0 0.000606 14.105707 3.098136 L H 0 1.190799 15.481702 -0.037854 L H 0 -1.202043 15.474212 -0.037516 L 40 50 107 140 152 160 0 6-31G* **** 1 41 51 76 93 94 108 131 0 3-21G* **** 132 141 153 161 169 175 185 0 3-21G* **** When it ran, I got the following error in the output: Warning! H atom 172 has 1 valence electrons but only 0 basis functions. This is less than a minimal basis set! Warning! H atom 176 has 1 valence electrons but only 0 basis functions. This is less than a minimal basis set! Warning! H atom 182 has 1 valence electrons but only 0 basis functions. This is less than a minimal basis set! Warning! H atom 186 has 1 valence electrons but only 0 basis functions. This is less than a minimal basis set! Warning! H atom 195 has 1 valence electrons but only 0 basis functions. This is less than a minimal basis set! IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 334 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 Big=F Leave Link 301 at Fri Jul 27 15:31:01 2007, MaxMem= 131072000 cpu: 0.0 (Enter /home/g03/l302.exe) ......................... ............................ >>>>>>>>>> Convergence criterion not met. SCF Done: E(RB+HF-LYP) = -6064.80456753 A.U. after 129 cycles Convg = 0.8803D-04 -V/T = 2.0032 S**2 = 0.0000 KE= 6.045687912820D+03 PE=-2.555956789915D+04 EE= 7.901465986937D+03 Convergence failure -- run terminated. Error termination via Lnk1e in /home/g03/l502.exe at Sat Jul 28 13:38:31 2007. Job cpu time: 0 days 22 hours 6 minutes 44.1 seconds. File lengths (MBytes): RWF= 669 Int= 0 D2E= 0 Chk= 391 Scr= 1 What can I do to use both the ONIOM and the gen keyword? Is there anything to add my input? Thank you Nihan Aldis