From chemistry-request@server.ccl.net Mon Aug 9 04:22:20 1999 Received: from mailrelay2.lrz-muenchen.de (mailrelay2.lrz-muenchen.de [129.187.254.102]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id EAA15272 for ; Mon, 9 Aug 1999 04:22:18 -0400 Received: from ruppert.phys.chemie.tu-muenchen.de by mailrelay2.lrz-muenchen.de; Mon, 9 Aug 1999 10:14:46 +0200 Received: from physik.tu-muenchen.de by ruppert.phys.chemie.tu-muenchen.de via ESMTP (940816.SGI.8.6.9/930416.SGI) id KAA14169; Mon, 9 Aug 1999 10:14:38 +0200 Sender: tmehnert@physik.tu-muenchen.de Message-Id: <37AE8DED.6CFC616@physik.tu-muenchen.de> Date: Mon, 09 Aug 1999 10:14:37 +0200 From: Mehnert Thomas X-Mailer: Mozilla 4.04 [en] (X11; I; IRIX 5.3 IP22) MIME-Version: 1.0 To: xmao@iris.sipp.ac.cn, chemistry@server.ccl.net Subject: Re: CCL:MM3 References: Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Hi alltogether, For some weeks I had a kind of problems concerning force field calculations and visualizing molecular bond orbitals. Nevertheless I do not have my original questions anymore I want give you two pages concerning the above-named problems. The first program represents a summary of al lot of molecular mechanic programs and this TINKER package is available via the Web page http://dasher.wustl.edu/tinker/ . The other program called MEHMACC calculates visualizable input-files of Electron localization function [ELF] (similar to bonding MOs) and other molecular properties. Indeed for representations of 3D pictures of ELF you need an "explorer" graphical system to my knowledge only available on SGI. The MEHMACC-Package is now available under: ======================================= "ftp.inorg.chem.ethz.ch/pub/mehmacc" (via netscape) or ftp ftp.inorg.chem.ethz.ch user: anonymous >cd pub/mehmacc >bin >get mehmacc.tar.gz ======================================== Copy the file in the directory you want install mehmacc and unpack it ("gunzip mehmacc.tar.gz" and "tar -xvf mehmacc.tar"). To finish the installation follow the intructions in the README-file. The MEHMACC-package contains the following programs: 1. MEHMACC: Version 2.0 based on EHMACC (Extended Huckel Molecular and Crystal Calculation) modified for the calcualtion of the Total and Partial Electron Density, ELF (Electron Localization Function) and performing Charge-Iterations 2. EHPC : Extended Huckel Property Calculations 3. PROPPLOT: Extended Huckel Property Plot 4. CONTPLOT: Contour line plot program for the representation of the elctron density and electron localization function in two dimensions. 5. GRAPA : Color representations of ELF projected on the electron density in two dimensions (pixel representation of the electron density) 6. KPS : Program for k-point generation I hope it may help some people Thomas Mehnert Technical University of Munich Germany From chemistry-request@server.ccl.net Mon Aug 9 10:42:33 1999 Received: from balihai.uchicago.edu (balihai.uchicago.edu [128.135.136.49]) by server.ccl.net (8.8.7/8.8.7) with SMTP id KAA00560 for ; Mon, 9 Aug 1999 10:42:33 -0400 Received: from localhost by balihai.uchicago.edu via SMTP (950413.SGI.8.6.12/931108.SGI.ANONFTP) id JAA18301; Mon, 9 Aug 1999 09:46:21 -0500 Date: Mon, 9 Aug 1999 09:46:21 -0500 (CDT) From: "Fred P. Arnold" Reply-To: "Fred P. Arnold" To: chemistry@server.ccl.net, tmehnert@physik.tu-muenchen.de Subject: MM3, MEHMACC, and Visualization Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hello, Just a follow up to M. Thomas's posts about MM3 in Tinker, and MEHMACC for visualization of orbitals, etc: MEHMACC 2.0 provides the option of punching files for OpenDX, IBM's DataExplorer package, now open sourced, at http://www.opendx.org. It runs on pretty much any unix using X, and therefore the MEHMACC package may be used on platforms other than SGI. Just a minor correction. -fred "No science has ever made Frederick P. Arnold, Jr. more rapid progress in a A&HPRC, U. of Chicago shorter time than Chemistry." 5640 S. Ellis Ave -Martin Heinrich Kloproth, 1791 Chicago, IL 60637 From chemistry-request@server.ccl.net Mon Aug 9 12:48:40 1999 Received: from nuhub.dac.neu.edu (nuhub.dac.neu.edu [129.10.1.6]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id MAA01532 for ; Mon, 9 Aug 1999 12:48:39 -0400 From: MARYJO@neu.edu Received: from neu.edu by neu.edu (PMDF V5.2-31 #31232) id <01JEKBA08NPC8ZRE48@neu.edu> for CHEMISTRY@SERVER.CCL.NET; Mon, 9 Aug 1999 12:44:55 EST Date: Mon, 09 Aug 1999 12:44:53 -0500 (EST) Subject: vitamin B6 To: CHEMISTRY@SERVER.CCL.NET Message-id: <01JEKBA0ASV68ZRE48@neu.edu> X-VMS-To: CHEMISTRY@SERVER.CCL.NET MIME-version: 1.0 Hello everybody. I have a 1993 reference by Nero et al. on the electronic structure at the AM1 level for pyridoxal. Does anyone have a more recent reference on the electronic structure of vitamin B6 or a B6 analog? (pyridoxal, pyridoxal phosphate, ...) Thanks, Mary j.o. From chemistry-request@server.ccl.net Sat Aug 7 11:52:21 1999 Received: from swan.prod.itd.earthlink.net (swan.prod.itd.earthlink.net [207.217.120.123]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id LAA01238 for ; Sat, 7 Aug 1999 11:52:21 -0400 Received: from paulie (dialup-166.90.69.9.Chicago1.Level3.net [166.90.69.9]) by swan.prod.itd.earthlink.net (8.9.3/8.9.3) with SMTP id IAA14304; Sat, 7 Aug 1999 08:45:10 -0700 (PDT) From: "Slawomir Z. Janicki" To: "GAMESS Users" , "CCL" Subject: Spin density from a GUGA calculation? Date: Sat, 7 Aug 1999 10:45:07 -0500 Message-ID: <000001bee0eb$d345dca0$09455aa6@paulie> MIME-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: 7bit X-Priority: 3 (Normal) X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook 8.5, Build 4.71.2173.0 Importance: Normal X-MimeOLE: Produced By Microsoft MimeOLE V5.00.2314.1300 Hi Is there a way to calculate spin density from a GUGA-based CASSCF wavefunction (GAMESS package)? I would like to calculate the spin density for triplets and open shell singlets. Thanks Slawomir Janicki janicki1@earthlink.net From chemistry-request@server.ccl.net Sun Aug 8 20:45:03 1999 Received: from csb0.IPC.PKU.EDU.CN (csb0.ipc.pku.edu.cn [162.105.177.12]) by server.ccl.net (8.8.7/8.8.7) with SMTP id UAA12607 for ; Sun, 8 Aug 1999 20:45:00 -0400 Received: by csb0.IPC.PKU.EDU.CN (920330.SGI/940406.SGI.AUTO) for chemistry@ccl.net id AA02151; Mon, 9 Aug 99 08:36:57 -0700 Date: Mon, 9 Aug 1999 08:36:56 -0700 (PDT) From: Liu Zhijie To: Computational Chemistry List Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear all, Now I want to score the similarity between two sequences, which length are same and it need not to align them again. Does any propose some suggestions on the score method? Such as program and reference. any help will be appreciated! ********************************************************************** Chinese Name: Zhijie Liu * English Name : Elmer ********************************************************************** MOLECULAR DESIGN LABORATORY *** TEL : 8610-62756833 (LAB ) INSTITUTE OF PHYSICAL CHEMISTRY *** 8610-62754032-324 (DORM) PEKING UNIVERSITY *** FAX : 8610-62751725 BEIJING 100871 , P.R.CHINA *** EMAIL : lzj@ipc.pku.edu.cn ********************************************************************** ADDRESS: BUILDING 39* ROOM 324 * PEKING UNIVERSITY* 100871* P.R.CHINA ********************************************************************** From chemistry-request@server.ccl.net Mon Aug 9 02:55:41 1999 Received: from bunyip.cc.uq.edu.au (root@bunyip.cc.uq.edu.au [130.102.2.1]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id CAA14676 for ; Mon, 9 Aug 1999 02:55:39 -0400 Received: from mailbox.uq.edu.au (avgas.ddd.uq.edu.au [130.102.118.39]) by bunyip.cc.uq.edu.au (8.9.3/8.9.3) with ESMTP id QAA11643; Mon, 9 Aug 1999 16:47:46 +1000 (GMT+1000) Sender: dooley@bunyip.cc.uq.edu.au Message-ID: <37AF92C9.F6DB6A63@mailbox.uq.edu.au> Date: Mon, 09 Aug 1999 16:47:37 -1000 From: Michael Dooley X-Mailer: Mozilla 4.51C-SGI [en] (X11; I; IRIX64 6.5 IP30) X-Accept-Language: en MIME-Version: 1.0 To: all@florey.biosci.uq.edu.au, ddd@ddd.uq.edu.au, announce@plpk.uq.edu.au, announce@cmcb.uq.edu.au, t.walsh@qut.edu.au, devoss@chemistry.uq.edu.au, M.Butler@qpri.gu.edu.au, s.bottle@qut.edu.au, liese@mpx.com, chemistry@ccl.net, tramsdale@alchemia.com.au, phil.jennings@molsci.csiro.au, Gene.Wijffels@molsci.csiro.au, kritaya.kongsuwan@molsci.csiro.au, gregory.kemp@molsci.csiro.au, peter.riddles@molsci.csiro.au, chris.elvin@molsci.csiro.au, brian.dalrymple@molsci.csiro.au, anne.grace@molsci.csiro.au, bmmg@ddd.uq.edu.au Subject: mm99 Content-Type: multipart/alternative; boundary="------------31D5721793BA93A90BDFE8A9" --------------31D5721793BA93A90BDFE8A9 Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit The 5th Annual Molecular Modelling 99 Conference Final Call for papers The deadline for registration and abstract submission is AUGUST 31. September 21-24 1999 Bardon Conference Centre, Brisbane, Australia. The Centre for Drug Design and Development and The University of Queensland are pleased to host MM99. We are seeking abstracts for papers and posters in any area of molecular modelling, with some current themes listed below. * Bioinformatics * Chemoinformatics and molecular similarity * de novo drug design * Scoring functions and QSAR * Protein-protein interactions * Material sciences For more information, please visit our web-site http://www.uq.edu.au/~ddmdoole/mm99. -- ################################################################# Dr Michael Dooley Centre for Drug Design and Development The University of Queensland St Lucia, Qld, 4072 Australia Brisbane Molecular Modeling Group http://www.uq.edu.au/~ddmdoole/ --------------31D5721793BA93A90BDFE8A9 Content-Type: text/html; charset=us-ascii Content-Transfer-Encoding: 7bit The 5th Annual Molecular Modelling 99 Conference

Final Call for papers

The deadline for registration and abstract submission is AUGUST 31.

September 21-24 1999 Bardon Conference Centre, Brisbane, Australia.

The Centre for Drug Design and Development and The University of
Queensland are pleased to host MM99.

We are seeking abstracts for papers and posters in any area of molecular
modelling, with some current themes listed below.
 

* Bioinformatics
* Chemoinformatics and molecular similarity
* de novo drug design
* Scoring functions and QSAR
* Protein-protein interactions
* Material sciences
 

For more information, please visit our web-site
http://www.uq.edu.au/~ddmdoole/mm99. 

-- 
#################################################################
Dr Michael Dooley 
Centre for Drug Design and Development
The University of Queensland St Lucia, Qld, 4072 Australia
Brisbane Molecular Modeling Group http://www.uq.edu.au/~ddmdoole/
  --------------31D5721793BA93A90BDFE8A9-- From chemistry-request@server.ccl.net Mon Aug 9 03:08:15 1999 Received: from csb0.IPC.PKU.EDU.CN (csb0.ipc.pku.edu.cn [162.105.177.12]) by server.ccl.net (8.8.7/8.8.7) with SMTP id DAA14756 for ; Mon, 9 Aug 1999 03:08:12 -0400 Received: by csb0.IPC.PKU.EDU.CN (920330.SGI/940406.SGI.AUTO) for chemistry@ccl.net id AA02950; Mon, 9 Aug 99 15:00:10 -0700 Date: Mon, 9 Aug 1999 15:00:09 -0700 (PDT) From: Liu Zhijie To: Computational Chemistry List Subject: Score method of two protein sequences Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear all, Now I want to score the similarity between two sequences, which length are same and it need not to align them again. Does any propose some suggestions on the score method? Such as program and reference. any help will be appreciated! ********************************************************************** Chinese Name: Zhijie Liu * English Name : Elmer ********************************************************************** MOLECULAR DESIGN LABORATORY *** TEL : 8610-62756833 (LAB ) INSTITUTE OF PHYSICAL CHEMISTRY *** 8610-62754032-324 (DORM) PEKING UNIVERSITY *** FAX : 8610-62751725 BEIJING 100871 , P.R.CHINA *** EMAIL : lzj@ipc.pku.edu.cn ********************************************************************** ADDRESS: BUILDING 39* ROOM 324 * PEKING UNIVERSITY* 100871* P.R.CHINA ********************************************************************** From chemistry-request@server.ccl.net Mon Aug 9 03:17:15 1999 Received: from rs5.thch.uni-bonn.de (rs5.thch.uni-bonn.de [131.220.44.15]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id DAA14833 for ; Mon, 9 Aug 1999 03:17:13 -0400 Received: (from bernd@localhost) by rs5.thch.uni-bonn.de (8.8.8/8.8.5) id JAA11811 for chemistry@www.ccl.net; Mon, 9 Aug 1999 09:09:35 +0200 From: Bernd Engels Message-Id: <199908090709.JAA11811@rs5.thch.uni-bonn.de> Subject: Summary Symmetry-breaking To: chemistry@server.ccl.net (Computational Chemistry List) Date: Mon, 9 Aug 1999 09:09:35 +0200 (MES) X-Mailer: ELM [version 2.4 PL23] MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Summary: Symmetry-breaking effects My original question was: > > dear ccl'er > > I looking for examples of the symmetry breaking effect. > As described in a paper of Davidson and Borden (JPC, 87 (1983) 3063) > it is the effect that the electronic wavefunctions has a lower > symmetry than the nuclear framework. An example is the > allyl radical with an ROHF type wave function, where > the nuclear framework has C2v symmetry but the C2v > wave function corresponds to a (first order) saddle point. > I am looking for more examples and some newer references. > I also know a reference from Cederbaum and coworker in Mol.Phys. > but I don't know the exact reference. > > I am not interested in the problem that ab initio > programms are not able to handle the full symmetry > but uses abelian subgroups. > > Thank you in advance and I will summarize > > Bernd Engels > Inst. für Org. Chemie > Universität Würzburg > Thanks to all who responded: Here is the summary: Well, these are starting to get a bit old, but we found a number of dioxophosphoranyl radicals to exhibit HF doublet instability. See, for instance Cramer, C. J.; Famini, G. R. "Computational Studies of Open-Shell Phosphorus Oxyacids 1. P-H Bond Homolysis in H2PO2" J. Am. Chem. Soc. 1990, 112, 5460. Cramer, C. J.; Lim, M. H. "Efficient Prediction of Isotropic Hyperfine Coupling in Radicals Containing Phosphorus. A Systematic Comparison of UHF, PUHF, and UMP2 Spin Densities" J. Phys. Chem. 1994, 98, 5024. Best regards, Chris Christopher J. Cramer University of Minnesota Department of Chemistry 207 Pleasant St. SE Minneapolis, MN 55455-0431 -------------------------- Phone: (612) 624-0859 || FAX: (612) 626-2006 cramer@pollux.chem.umn.edu http://pollux.chem.umn.edu/~cramer a simpler case might be the n=2 wavefunction for an electron in 3 linear boxes separated by barriers V= infinity 0 0 < x < 1 constant 1 < x < 1.5 0 1.5 < x < 2.5 constant 2.5 < x < 3 0 3 < x < 3.5 infinity which is a simple undergrad or grad-level pen-and-paper exercise Kieran ------------------------------------------------------------ Dr Kieran F Lim Biol. and Chemical Sciences (Lim Pak Kwan) Deakin University ph: + [61] (3) 5227-2146 Geelong VIC 3217 fax: + [61] (3) 5227-1040 AUSTRALIA mailto:lim@deakin.edu.au http://www.deakin.edu.au/~lim Dear Bernd, You might try the following references to get you into the literature on symmetry breaking examples. HCOO ...... McLean at al. J.Chem.Phys. 1985, 83,1459. Linear carbon clusters Liang and Schaefer III Chem.Phys. Lett. 1990,169,150. FC(O)O...... Schneider, Marieq and Francisco, J.Chem.Phys. 1995, 103, 6601 NO3 ....... Kim et al. Chem.Phys.Lett. 1990, 168, 131. Regards, Graham Chandler From chemistry-request@server.ccl.net Mon Aug 9 04:05:36 1999 Received: from rs5.thch.uni-bonn.de (rs5.thch.uni-bonn.de [131.220.44.15]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id EAA15180 for ; Mon, 9 Aug 1999 04:05:34 -0400 Received: (from bernd@localhost) by rs5.thch.uni-bonn.de (8.8.8/8.8.5) id JAA12912 for chemistry@www.ccl.net; Mon, 9 Aug 1999 09:58:05 +0200 From: Bernd Engels Message-Id: <199908090758.JAA12912@rs5.thch.uni-bonn.de> Subject: bibtex To: chemistry@server.ccl.net (Computational Chemistry List) Date: Mon, 9 Aug 1999 09:58:05 +0200 (MES) X-Mailer: ELM [version 2.4 PL23] MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit dear ccl'er The following question has nothing to do with computational chemistry but with the problem to handle all the interesting literature citation you get (for example from the CCL). A very good tool is bibtex. Now I am looking for a style-file which does the following: 1. gives the label as citation mark 2. gives the contents of an additional field named 'abstract' 3. goes through various bibtex datasets and prints the name of the dataset as a header and then the contents of the bibtex dataset in alphabetic ordering. example: the bibtex-file should be 'spektros.bib' and the first block: @article{avnir98:jacs_0, author = {S. Keinan and D. Avnir}, title = {}, journal = jacs, volume = {120}, pages = {6152}, year = {1998}, abstract = {Quantitative Chirality in Structure-Activity Correlations. Shape recognition by Trypsin by the $\rm D_2$ Dopamine Receptor, and by Cholinesterases} } Then the style should give: spektros.bib: [avnir98:jacs_0] S. Keinan and D. Avnir, J. Amer. Chem. Soc, 120, 6152 (1998): Quantitative Chirality in Structure-Activity Correlations. Shape recognition by Trypsin by the $\rm D_2$ Dopamine Receptor, and by Cholinesterases or something similar. I have some ideas to make it, but perhaps somebody were already successful. If other people are interested I will summarize. Bernd Engels Organische Chemie Universität Würzburg From chemistry-request@server.ccl.net Mon Aug 9 06:06:54 1999 Received: from mel.ruc.dk (mel.ruc.dk [130.225.220.27]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id GAA15926 for ; Mon, 9 Aug 1999 06:06:53 -0400 Received: from virgil.ruc.dk (virgil.ruc.dk [130.225.220.110]) by mel.ruc.dk (8.9.3/8.9.1) with ESMTP id LAA04770; Mon, 9 Aug 1999 11:59:10 +0200 (MET DST) Received: from VIRGIL/SpoolDir by virgil.ruc.dk (Mercury 1.40); 9 Aug 99 11:58:22 +0100 Received: from SpoolDir by VIRGIL (Mercury 1.40); 9 Aug 99 11:58:13 +0100 From: "Jens Spanget-Larsen" Organization: Roskilde Universitetscenter To: chemistry@ccl.net, frisch@lorentzian.com (Mike Frisch) Date: Mon, 9 Aug 1999 11:58:06 +0100 Subject: Re: TD-HF and TD-DFT oscillator strengths in Gaussian 98 CC: Kiet.Nguyen@ml.afrl.af.mil, 4405821@cc.m-kagaku.co.jp Priority: normal X-mailer: Pegasus Mail for Windows (v2.23) Message-ID: <3BDE8A4D3F@virgil.ruc.dk> Mike Frisch: > In fact, the oscillator strengths were originally incorrect for > TD-HF and TD-DFT but these have been fixed and are correct in > Revision A.7, which has been sent to all G98 licensees. CIS > oscillator strengths were always correct. Dear Mike, thanks a lot for your message. I need to know if the TD-DFT TRANSITION MOMENTS computed with Gaussian98w, Revision A.3, are correct? I have computed a considerable number of electronic spectra with TD-B3LYP, using this revision, and would like to know if oscillator strengths recalculated from the printed transition moments would lead to the correct values, as suggested by Dominique Guillaumont <4405821@cc.m-kagaku.co.jp>: > I also noticed that oscillator strength calculated with TDDFT in > G98 seem wrong. I have calculated oscillator strength from the > values of transition dipole moments mu given in g98, with the > formula f=2/3 deltaE mu2, and the values obtained for f are very > different than the ones given in the output and still in much > better agreement with what is expected. ...... Thank you very much! Yours, Jens >--< P.S. I posses a single user license to Gaussian98w, Revision A.3 (2.Sep.1998). Nobody ever informed me that TD-HF and TD-DFT oscillator strengths were wrong, and Revision A.7 was never sent to me. =-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-= JENS SPANGET-LARSEN Phone: +45 4674 2000 (RUC) Department of Chemistry +45 4674 2710 (direct) Roskilde University (RUC) Fax: +45 4674 3011 P.O.Box 260 E-Mail: JSL@virgil.ruc.dk DK-4000 Roskilde, Denmark http://www.rub.ruc.dk/dis/chem/psos/ =-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-= From chemistry-request@server.ccl.net Mon Aug 9 13:59:29 1999 Received: from swan2.uspnet.usp.br (swan2.uspnet.usp.br [143.107.253.69]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id NAA02664 for ; Mon, 9 Aug 1999 13:59:22 -0400 Received: from p300 ([143.107.194.89]) by swan2.uspnet.usp.br (8.9.1a/8.9.1) with SMTP id OAA09099 for ; Mon, 9 Aug 1999 14:50:49 -0300 (EST) Message-ID: <004501bee28f$f1253220$0100005a@ligquim.ffclrp.usp.br> From: "Sergio Emanuel Galembeck" To: "CCL mail list" Subject: PCM calculations. Date: Mon, 9 Aug 1999 14:52:26 -0300 Organization: Laboratorio de Modelagem Molecular - FFCLRP-USP MIME-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: 7bit X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 5.00.2314.1300 X-MimeOLE: Produced By Microsoft MimeOLE V5.00.2314.1300 Content-Transfer-Encoding: 7bit Hello Netters, I am trying to make some calculations of aromatic compounds in water and organic solvents (benzene or cyclohexene) using PCM. I have noted that some groups or atoms present sp3 hybridization. Two questions: - Are the incorrect hybridizations indicate error in the calculations of delta(G)solv. - How to correct these errors in hybridization? Best regards, Sergio From chemistry-request@server.ccl.net Mon Aug 9 13:02:50 1999 Received: from bioc1.msi.com (bioc1.msi.com [146.202.0.2]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id NAA01928 for ; Mon, 9 Aug 1999 13:02:49 -0400 Received: (from daemon@localhost) by bioc1.msi.com (980427.SGI.8.8.8/970903.SGI.AUTOCF) id KAA02897 for ; Mon, 9 Aug 1999 10:00:14 -0700 (PDT) Received: from unknown(146.202.3.194) by bioc1.msi.com via smap (V2.0) id xma002885; Mon, 9 Aug 99 09:59:48 -0700 Message-Id: <3.0.32.19990809100117.00762b24@146.202.0.225> X-Sender: tvd@146.202.0.225 X-Mailer: Windows Eudora Pro Version 3.0 (32) Date: Mon, 09 Aug 1999 10:01:21 -0700 To: CHEMISTRY@server.ccl.net From: Ton van Daelen Subject: hashing algorithm, resolution Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Some of you asked me to summarize the resolution to my problem. Here it goes... The strings I was using as keys were all quite similar, the only difference being a 4-6 digit string somewhere at the end. SGI's hsearch algorithm apparently put many of them in the same bucket: ie MOL_12345, MOL_21345, etc were all hashed to the same index, resulting in many collisions. The documentation talked about ways to recompile with a different hashing algorithm, but source was nowhere to be found. I am now using the Tcl hash library, and it is at least 100 times faster. Regards - Ton ps. many thanks to Wolf-Dietrich Ihlenfeldt for helping out At 09:46 PM 7/29/99 -0600, you wrote: >On Jul 29, 11:11, Ton van Daelen wrote: >> Subject: CCL:hashing algorithm >> Can anyone point me to an efficient hashing algorithm? I tried using SGI's >> hsearch. It works, but setting up the hash table gets really slow for tables >> 20,000 rows. >> Thanks - Ton Ton van Daelen, Ph.D. Product Manager, WebLab2 __o E: tvd@msi.com _`\<,_ Molecular Simulations Inc. P: -1-858-799-5329 (*)/ (*) 9685 Scranton Road F: -1-858-458-0136 /\/\/\/\/\/\ San Diego, CA 92121 W: http://www.msi.com The Cerius2 software developer's kit is now available free-of-charge Visit http://www.msi.com/sdk/ to sign up for a copy SDK training courses coming up: San Diego, July 15-16 http://www.msi.com/about/events/training/training_schedule.html From chemistry-request@server.ccl.net Mon Aug 9 13:55:48 1999 Received: from bacchus.pc1.uni-duesseldorf.de (root@bacchus.pc1.uni-duesseldorf.de [134.99.152.11]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id NAA02647 for ; Mon, 9 Aug 1999 13:55:47 -0400 Received: from localhost (jochen@localhost) by bacchus.pc1.uni-duesseldorf.de (8.8.7/8.8.7) with ESMTP id TAA05034; Mon, 9 Aug 1999 19:51:38 +0200 Date: Mon, 9 Aug 1999 19:51:37 +0200 (CEST) From: Jochen Kuepper To: Bernd Engels cc: Computational Chemistry List Subject: Re: CCL:bibtex In-Reply-To: <199908090758.JAA12912@rs5.thch.uni-bonn.de> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=X-UNKNOWN Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from QUOTED-PRINTABLE to 8bit by server.ccl.net id NAA02650 On Mon, 9 Aug 1999, Bernd Engels wrote: > A very good tool is bibtex. Now I am looking Absolutely :-) > for a style-file which does the following: > 1. gives the label as citation mark What do you mean - something like abbrev ? Or do you mean similar to natbib stuff ? Looking below I understand - that's called the key of the entry, not its label :-) Well, so I don't know, sorry. Have you checked the TeX-FAQ and de-TeX-FAQ ? Check out www.dante.de. If you cannot get a solution there, ask at news:de.comp.text.tex or news:comp.text.tex - these are more approbiate to this kind of questions. > 2. gives the contents of an additional field named > 'abstract' That's what the "note" or "annote" fields are supposed to do - why does it have to be called "abstract" ? (note should usually be put into *.bbl, annote not !) > or something similar. I have some ideas to make it, but perhaps > somebody were already successful. Good for you. I am sure people at the newsgroups will be happy to help you if you come in with a partial solution or some ideas. But be sure you checked the FAQs first :-) -- Jochen Heinrich-Heine-Universität Düsseldorf jochen@uni-duesseldorf.de Institut für Physikalische Chemie I phone ++49-211-8113681 Universitätsstr. 26.43.02.29 fax ++49-211-8115195 40225 Düsseldorf, Germany www-public.rz.uni-duesseldorf.de/~jochen From chemistry-request@server.ccl.net Mon Aug 9 14:51:55 1999 Received: from si.fi.ameslab.gov (si.fi.ameslab.gov [147.155.20.1]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id OAA03098 for ; Mon, 9 Aug 1999 14:51:55 -0400 Received: (from pradipta@localhost) by si.fi.ameslab.gov (AIX4.2/UCB 8.7/8.7) id NAA30188 for chemistry@ccl.net; Mon, 9 Aug 1999 13:52:46 -0500 (CDT) From: Pradipta Bandyopadhyay Message-Id: <199908091852.NAA30188@si.fi.ameslab.gov> Subject: software for preparing input file for large molecule! To: chemistry@ccl.net (CCL) Date: Mon, 9 Aug 1999 13:52:46 -0500 (CDT) X-Mailer: ELM [version 2.4 PL25] Content-Type: text Dear CCL members, I have a question about the preparation of input file for large molecules. It is hard to use z-matrix input for a large molecule. So I decided to use some drawing software to draw the molecule and then extract the coordinates using 'BABEL'. I have been using ISIS Draw 2.2.1. However, all structures drawn by me are coming as planar i.e. Z-coordinates are all zero. My question is Am I making some mistake or is it intrinsic to ISIS? and is there any other software, which can do the things better? and what is the standard way of generating input file for a large molecule (say, has 100 atoms) i.e. my way is correct or not? Thanks for your help. I will summarize the replies. Pradipta -- ***************************************** * Dr. Pradipta Bandyopadhyay * * AMES LAB * * Department of Chemistry * * Iowa State Unievrsity * * Ames, IA 50011 * * USA * * e-mail: pradipta@si.fi.ameslab.gov * * Phone : 515-294-4604 (Lab) * * : 515-232-8067 (Residence) * * Fax : 515-294-0105 * * URL: http://www.msg.ameslab.gov/ * * Group/pradipta/index.html * ***************************************** ------------------------------------------------------------------------------ ...FOR AFTERWARDS A MAN FINDS PLEASURE IN HIS PAINS, WHEN HE HAS SUFFERED LONG AND WANDERED FAR. -- HOMER ------------------------------------------------------------------------------ From chemistry-request@server.ccl.net Mon Aug 9 15:51:54 1999 Received: from ml.wpafb.af.mil (firewall-user@ml-firewall.ml.wpafb.af.mil [134.131.90.33]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id PAA03688 for ; Mon, 9 Aug 1999 15:51:54 -0400 Received: by ml.wpafb.af.mil; id PAA23948; Mon, 9 Aug 1999 15:48:14 -0400 (EDT) Received: from fszhtv48.ml.wpafb.af.mil(134.131.37.142) by ml-firewall.ml.wpafb.af.mil via smap (V5.0) id xma023924; Mon, 9 Aug 99 15:48:09 -0400 Received: by fszhtv48.ml.wpafb.af.mil with Internet Mail Service (5.5.2448.0) id ; Mon, 9 Aug 1999 15:47:15 -0400 Message-ID: <0163F33EE074D211810C0000F8CD2354B71674@fszhtv48.ml.wpafb.af.mil> From: Nguyen Kiet A Contr AFRL/MLPJ To: "'Dr. Reinaldo Pis Diez'" , "'chemistry@ccl.net'" Cc: "'frish@lorentzian.com'" Subject: RE: CCL:Time-Dependent-DFT Oscillator Strengths Date: Mon, 9 Aug 1999 15:47:12 -0400 X-Mailer: Internet Mail Service (5.5.2448.0) I should have been more clear in my previous mail. I wrote that TD-DFT oscillator strength was not implemented UNTIL release A7. So it is implemented in A7 as Mike Frish has mentioned. In previous releases the oscillator strengths came straight out of the CIS codes. This is not so surprising since cisrho, a routine in l914 handles both CIS and TD-based transition dipoles. As far as I can tell Gaussian computes f (the length form) using: f = 2/3E(m(x)^2 + m(y)^2 + m(z)^2) m(x) = Tr (MP) P = Transition density matrix M = transition dipole matrix E = transition energy Note: m(x), m(y), and m(z) in the G98 output are in au. So E must be converted to au to get f in the formula above. The formulas are consistent with what I have seen in the literature. It is good to hear Mike Frish confirmed that implementation is correct. Some of f numbers I got from the program are in good agreement with experiment. However, they are too small [in comparison to experiment and TDHF/INDOS (this TDHF calculations using INDOS paramenters)] for the same molecule with hydrogens being replaced by halogens using the same basis set. This is mainly why I was skeptical of the TD oscillator strengths from G98. However, it is possible that halogens can drastically shift some of bands in the spectrum that is not being revealed by room temperature experiment and RPA/INDOS. Kiet Nguyen > ---------- > From: Dr. Reinaldo Pis Diez > Sent: Friday, August 6, 1999 3:03 PM > To: Nguyen Kiet A Contr AFRL/MLPJ > Subject: Re: CCL:Time-Dependent-DFT Oscillator Strengths > > Hi Kiet, > > I've found your posting to ccl very surprising. How did you > noticed that > the oscillator strength calculation was not implemented for td-dft in g98 > rev a7? It is strange that the program prints those values if it doesn't > have them (correctly) implemented. > Regards, > > Reinaldo > From chemistry-request@server.ccl.net Mon Aug 9 17:09:21 1999 Received: from carbon.chem.ucla.edu (carbon.chem.ucla.edu [128.97.35.55]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id RAA04403 for ; Mon, 9 Aug 1999 17:09:20 -0400 Received: from red5 (pc-ll.chem.ucla.edu [128.97.35.245]) by carbon.chem.ucla.edu (8.9.1a/8.9.1) with SMTP id OAA01825 for ; Mon, 9 Aug 1999 14:05:49 -0700 (PDT) Message-Id: <4.1.19990809104135.01c4d4f0@mbi.ucla.edu> X-Sender: lavelle@mbi.ucla.edu X-Mailer: QUALCOMM Windows Eudora Pro Version 4.1 Date: Mon, 09 Aug 1999 14:07:47 -0700 To: CCL From: Laurence Lavelle Subject: Transition Metals and Convergence Failure Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" I'm working with a Ni 2+ organo-metallic octahedral complex. To avoid convergence problems I'm doing step-wise calculations (Guess=Read) with increasing bases sets. UB3LYP/6-31G(d) is fine. UB3LYP/6-31G(d,p) is fine. But as you can see from the output below UB3LYP/6-31+G(d,p) SCF=Tight does not converge. Any suggestions. Thanks ********************************************* Gaussian 98: x86-Win32-G98RevA.7 11-Apr-1999 21-Jul-1999 ********************************************* % Mem=450MB % Chk=C:\WINNT\Profiles\lavelle\WernerClathrates\lavelle2c ---------------------------------------------------------------------- #P UB3LYP/6-31+G(d,p) SCF=(Tight,Save) MaxDisk= 2000MB Pop=(Regular,NO AB) TrackIO Guess=Read Geom=Check ---------------------------------------------------------------------- 1/1=2048,29=2,38=1/1; 2/1=2048/2; 3/1=2048,5=1,6=6,7=111,11=2,25=1,30=1/1,2,3; 4/1=2048,5=1,7=2/1; 5/1=2048,5=2,32=2,36=1,42=-5/2; 6/1=2048,28=1,31=2/1; 99/1=2048,5=1,9=1/99; Leave Link 1 at Wed Jul 21 17:04:51 1999, MaxMem= 58982400 cpu: 2.0 (Enter C:\WINNT\Profiles\lavelle\G98W\l101.exe) -------------------------- lavelle UB3LYP/6-31+G(d,p) -------------------------- Z-Matrix taken from the checkpoint file: C:\WINNT\Profiles\lavelle\HC51\WernerClathrates\lavelle2c.chk Charge = 0 Multiplicity = 3 Ni,0,0.003754,-0.008575,-0.000259 N,0,0.782043,1.655502,1.152847 N,0,-0.77449,-1.672684,-1.153366 N,0,1.014847,0.644592,-1.665771 N,0,1.644165,-1.295746,0.551895 C,0,1.431839,-2.45517,1.187134 C,0,2.918365,-0.995773,0.27507 C,0,2.462402,-3.319885,1.516373 C,0,3.747147,-2.9823,1.224686 C,0,3.988312,-1.794876,0.571838 C,0,1.181,0.840225,-2.788803 S,0,1.414566,1.144379,-4.367905 N,0,-1.007324,-0.661774,1.665253 C,0,-1.173492,-0.857391,2.7883 S,0,-1.407028,-1.16156,4.367386 C,0,-1.935669,-2.257889,-0.846664 C,0,-0.108032,-2.145828,-2.212631 C,0,-0.608673,-3.181213,-2.964462 C,0,1.943207,2.240707,0.846161 C,0,-2.472946,-3.297577,-1.57608 C,0,-1.800873,-3.784683,-2.648895 N,0,-1.647659,1.271744,-0.535172 C,0,0.1046,2.143219,2.198502 C,0,2.469772,3.294769,1.562622 C,0,1.790482,3.800415,2.621704 C,0,0.598679,3.193451,2.933868 C,0,-1.446365,2.434586,-1.167831 C,0,-2.919815,0.953323,-0.269897 C,0,-2.486298,3.284607,-1.505737 C,0,-3.770554,2.933533,-1.228256 C,0,-3.994797,1.741074,-0.578583 H,0,0.515976,-2.759567,1.448837 H,0,2.99559,-0.190857,-0.313232 H,0,2.226166,-4.185074,1.958633 H,0,4.64537,-3.400757,1.359039 H,0,4.962357,-1.568878,0.560669 H,0,-2.383453,-1.865906,-0.04303 H,0,0.770081,-1.715088,-2.420807 H,0,-0.029343,-3.426575,-3.74173 H,0,2.391357,1.848206,0.043015 H,0,-3.356918,-3.69989,-1.338028 H,0,-2.238739,-4.449539,-3.254074 H,0,-0.76532,1.700989,2.416824 H,0,3.346069,3.708054,1.315048 H,0,2.223145,4.471268,3.223953 H,0,0.003326,3.459518,3.691971 H,0,-0.534225,2.744461,-1.436081 H,0,-2.990677,0.147156,0.31752 H,0,-2.260666,4.145996,-1.960831 H,0,-4.675247,3.329742,-1.384827 H,0,-4.966095,1.503494,-0.568024 Recover connectivity data from disk. Leave Link 101 at Wed Jul 21 17:04:52 1999, MaxMem= 58982400 cpu: 1.0 (Enter C:\WINNT\Profiles\lavelle\G98W\l202.exe) Stoichiometry C22H20N6NiS2(3) Framework group C1[X(C22H20N6NiS2)] Deg. of freedom 147 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 0.002474 0.002601 0.003765 2 7 0 2.002107 -0.362093 0.760735 3 7 0 -1.997170 0.367344 -0.753181 4 7 0 -0.805224 -0.543171 1.812804 5 7 0 0.043916 2.077430 0.591982 6 6 0 -0.118340 3.056087 -0.307339 7 6 0 0.219330 2.461651 1.861551 8 6 0 -0.137593 4.394443 0.048500 9 6 0 0.048432 4.751114 1.347652 10 6 0 0.217136 3.761189 2.288892 11 6 0 -1.580026 -1.017398 2.521232 12 16 0 -2.653448 -1.705769 3.528474 13 7 0 0.810156 0.548405 -1.805275 14 6 0 1.584976 1.022618 -2.513716 15 16 0 2.658383 1.711011 -3.520932 16 6 0 -2.284821 0.268508 -2.054087 17 6 0 -2.996839 0.691064 0.075034 18 6 0 -4.271985 0.895922 -0.393953 19 6 0 2.289768 -0.263259 2.061622 20 6 0 -3.550869 0.464552 -2.564338 21 6 0 -4.568227 0.796646 -1.730922 22 7 0 -0.030757 -2.066809 -0.603648 23 6 0 2.996721 -0.707840 -0.064730 24 6 0 3.551234 -0.480784 2.574476 25 6 0 4.566322 -0.835787 1.748439 26 6 0 4.265458 -0.933534 0.411961 27 6 0 0.133449 -3.053177 0.286911 28 6 0 -0.225366 -2.440575 -1.873518 29 6 0 0.135816 -4.389136 -0.078308 30 6 0 -0.069115 -4.740887 -1.375935 31 6 0 -0.240059 -3.738994 -2.304001 32 1 0 -0.242394 2.869216 -1.281835 33 1 0 0.199229 1.687756 2.494508 34 1 0 -0.298862 5.069434 -0.671453 35 1 0 0.092498 5.612103 1.854326 36 1 0 0.512430 4.132680 3.169096 37 1 0 -1.497510 0.030708 -2.622930 38 1 0 -2.766500 0.783476 1.043724 39 1 0 -4.932683 1.108421 0.325973 40 1 0 1.502636 -0.024688 2.630345 41 1 0 -3.742304 0.359057 -3.540122 42 1 0 -5.508065 0.817313 -2.071919 43 1 0 2.769806 -0.783366 -1.035708 44 1 0 3.739563 -0.391268 3.552491 45 1 0 5.506126 -0.864895 2.088829 46 1 0 4.919037 -1.177495 -0.304471 47 1 0 0.254514 -2.874897 1.263404 48 1 0 -0.205502 -1.662539 -2.501412 49 1 0 0.282594 -5.072048 0.637303 50 1 0 -0.144722 -5.597362 -1.886523 51 1 0 -0.541733 -4.100609 -3.186159 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1255334 0.1219786 0.1080436 Isotopes: Ni-58,N-14,N-14,N-14,N-14,C-12,C-12,C-12,C-12,C-12,C-12,S-32,N-14,C-12 ,S-32,C-12,C-12,C-12,C-12,C-12,C-12,N-14,C-12,C-12,C-12,C-12,C-12,C-12,C-12, C-12 ,C-12,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H- 1,H- 1,H-1 Leave Link 202 at Wed Jul 21 17:04:54 1999, MaxMem= 58982400 cpu: 2.0 (Enter C:\WINNT\Profiles\lavelle\G98W\l301.exe) Standard basis: 6-31+G(d,p) (6D, 7F) There are 727 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 727 basis functions 1265 primitive gaussians 128 alpha electrons 126 beta electrons nuclear repulsion energy 4060.0939157732 Hartrees. Leave Link 301 at Wed Jul 21 17:04:55 1999, MaxMem= 58982400 cpu: 1.0 (Enter C:\WINNT\Profiles\lavelle\G98W\l302.exe) One-electron integrals computed using PRISM. NBasis= 727 RedAO= T NBF= 727 NBsUse= 721 1.00D-04 NBFU= 721 Leave Link 302 at Wed Jul 21 17:05:50 1999, MaxMem= 58982400 cpu: 55.0 (Enter C:\WINNT\Profiles\lavelle\G98W\l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 21 17:05:58 1999, MaxMem= 58982400 cpu: 7.0 (Enter C:\WINNT\Profiles\lavelle\G98W\l401.exe) Initial guess read from the checkpoint file: C:\WINNT\Profiles\lavelle\HC51\WernerClathrates\lavelle2c.chk Guess basis functions will be translated to current atomic coordinates. of initial guess= 2.0046 Leave Link 401 at Wed Jul 21 17:12:34 1999, MaxMem= 58982400 cpu: 395.0 (Enter C:\WINNT\Profiles\lavelle\G98W\l502.exe) IExCor= 402 DFT=T Ex=B+HF Corr=LYP ScaHFX= 0.2000 ScaDFX= 0.8000 0.7200 1.0000 0.8100 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Using DIIS extrapolation. UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Virtual orbitals will be shifted by 0.200 hartree. Integral symmetry usage will be decided dynamically. IEnd= 1742727 IEndB= 1742727 NGot= 58982400 MDV= 57777528 LenX= 57777528 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. E=-0.754346206845191D+04 DIIS: error= 1.91D-01 at cycle 1. T= 2608. Gap= 0.136 NK=0 IS= 1 IE= 721 NO(<0.9)= 0 NV(>0.1)= 0 128.00e < EF 0.00e >EF Err=8.5D-11 T= 2608. Gap= 0.104 NK=0 IS= 1 IE= 721 NO(<0.9)= 0 NV(>0.1)= 0 126.00e < EF 0.00e >EF Err=5.9D-11 RMSDP=7.97D-02 MaxDP=1.45D+01 Cycle 2 Pass 1 IDiag 1: RMSU= 7.90D-02 CP: 9.91D-01 E=-0.754352574350443D+04 Delta-E= -0.063675052518 DIIS: error= 2.03D-02 at cycle 2. Coeff:-0.153D-01-0.985D+00 T= 2395. Gap= 0.340 NK=0 IS= 1 IE= 721 NO(<0.9)= 0 NV(>0.1)= 0 128.00e < EF 0.00e >EF Err=8.9D-12 T= 2395. Gap= 0.284 NK=0 IS= 1 IE= 721 NO(<0.9)= 0 NV(>0.1)= 0 126.00e < EF 0.00e >EF Err=5.7D-11 RMSDP=6.79D-03 MaxDP=1.19D+00 Cycle 3 Pass 1 IDiag 1: RMSU= 3.44D-03 CP: 9.91D-01 1.07D+00 E=-0.754352732291917D+04 Delta-E= -0.001579414741 DIIS: error= 3.45D-02 at cycle 3. Coeff: 0.103D-02-0.619D+00-0.382D+00 T= 2100. Gap= 0.339 NK=0 IS= 1 IE= 721 NO(<0.9)= 0 NV(>0.1)= 0 128.00e < EF 0.00e >EF Err=3.7D-11 T= 2100. Gap= 0.302 NK=0 IS= 1 IE= 721 NO(<0.9)= 0 NV(>0.1)= 0 126.00e < EF 0.00e >EF Err=2.0D-11 RMSDP=1.90D-03 MaxDP=3.77D-01 Cycle 4 Pass 1 IDiag 1: RMSU= 9.80D-04 CP: 9.91D-01 1.06D+00 6.74D-01 E=-0.754353272725149D+04 Delta-E= -0.005404332323 DIIS: error= 1.45D-02 at cycle 4. Coeff: 0.812D-03-0.341D+00-0.119D+00-0.541D+00 T= 1340. Gap= 0.338 NK=0 IS= 1 IE= 721 NO(<0.9)= 0 NV(>0.1)= 0 128.00e < EF 0.00e >EF Err=0.0D+00 T= 1340. Gap= 0.303 NK=0 IS= 1 IE= 721 NO(<0.9)= 0 NV(>0.1)= 0 126.00e < EF 0.00e >EF Err=7.3D-12 RMSDP=5.04D-04 MaxDP=9.79D-02 Cycle 5 Pass 1 IDiag 1: RMSU= 2.64D-04 CP: 9.90D-01 1.05D+00 5.93D-01 1.09D+00 E=-0.754353524894567D+04 Delta-E= -0.002521694183 DIIS: error= 1.53D-02 at cycle 5. Coeff: 0.697D-03-0.298D+00-0.108D+00-0.412D+00-0.183D+00 T= 1294. Gap= 0.338 NK=0 IS= 1 IE= 721 NO(<0.9)= 0 NV(>0.1)= 0 128.00e < EF 0.00e >EF Err=0.0D+00 T= 1294. Gap= 0.305 NK=0 IS= 1 IE= 721 NO(<0.9)= 0 NV(>0.1)= 0 126.00e < EF 0.00e >EF Err=2.7D-12 RMSDP=1.40D-04 MaxDP=1.42D-02 Cycle 6 Pass 1 IDiag 1: RMSU= 7.44D-05 CP: 9.90D-01 1.05D+00 5.84D-01 1.12D+00 1.40D+00 E=-0.754353692825624D+04 Delta-E= -0.001679310569 DIIS: error= 1.60D-02 at cycle 6. Coeff: 0.136D-02-0.352D+00-0.711D-01 0.188D+00-0.633D+01 0.556D+01 T= 1091. Gap= 0.340 NK=0 IS= 1 IE= 721 NO(<0.9)= 0 NV(>0.1)= 0 128.00e < EF 0.00e >EF Err=5.8D-12 T= 1091. Gap= 0.306 NK=0 IS= 1 IE= 721 NO(<0.9)= 0 NV(>0.1)= 0 126.00e < EF 0.00e >EF Err=0.0D+00 RMSDP=5.45D-04 MaxDP=7.65D-02 Cycle 7 Pass 1 IDiag 1: RMSU= 3.35D-04 CP: 9.90D-01 1.05D+00 5.06D-01 1.05D+00 9.97D-01 CP: -7.68D-01 E=-0.754353369643371D+04 Delta-E= 0.003231822534 DIIS: error= 1.65D-02 at cycle 7. Coeff: 0.167D-02-0.247D+00-0.584D-01 0.118D+01-0.121D+02 0.113D+02 Coeff:-0.108D+01 T= 1091. Gap= 0.340 NK=0 IS= 1 IE= 721 NO(<0.9)= 0 NV(>0.1)= 0 128.00e < EF 0.00e >EF Err=5.7D-12 T= 1091. Gap= 0.313 NK=0 IS= 1 IE= 721 NO(<0.9)= 0 NV(>0.1)= 0 126.00e < EF 0.00e >EF Err=0.0D+00 RMSDP=6.05D-04 MaxDP=6.15D-02 Cycle 8 Pass 1 IDiag 1: RMSU= 1.62D-04 CP: 9.91D-01 1.05D+00 4.40D-01 9.27D-01 3.87D-02 CP: -3.00D+00 1.98D+00 E=-0.754352858268139D+04 Delta-E= 0.005113752313 DIIS: error= 1.54D-02 at cycle 8. Coeff: 0.159D-02-0.204D+00-0.651D-01 0.128D+01-0.123D+02 0.113D+02 Coeff:-0.239D+00-0.797D+00 T= 900. Gap= 0.340 NK=0 IS= 1 IE= 721 NO(<0.9)= 0 NV(>0.1)= 0 128.00e < EF 0.00e >EF Err=0.0D+00 T= 900. Gap= 0.319 NK=0 IS= 1 IE= 721 NO(<0.9)= 0 NV(>0.1)= 0 126.00e < EF 0.00e >EF Err=0.0D+00 RMSDP=4.04D-04 MaxDP=4.75D-02 Cycle 9 Pass 1 IDiag 1: RMSU= 1.62D-04 CP: 9.91D-01 1.05D+00 4.30D-01 7.85D-01 -8.56D-01 CP: -3.00D+00 2.43D+00 2.12D+00 E=-0.754352492411649D+04 Delta-E= 0.003658564904 DIIS: error= 1.31D-02 at cycle 9. Coeff: 0.778D-03-0.212D+00-0.278D-01 0.604D-01-0.402D+01 0.280D+01 Coeff: 0.101D+01 0.183D+01-0.244D+01 T= 600. Gap= 0.340 NK=0 IS= 1 IE= 721 NO(<0.9)= 0 NV(>0.1)= 0 128.00e < EF 0.00e >EF Err=0.0D+00 T= 600. Gap= 0.305 NK=0 IS= 1 IE= 721 NO(<0.9)= 0 NV(>0.1)= 0 126.00e < EF 0.00e >EF Err=0.0D+00 RMSDP=7.66D-04 MaxDP=1.54D-01 Cycle 10 Pass 1 IDiag 1: RMSU= 2.50D-04 CP: 9.91D-01 1.06D+00 5.34D-01 6.52D-01 -1.45D+00 CP: -3.00D+00 1.87D+00 1.98D+00 1.76D+00 E=-0.754352411422791D+04 Delta-E= 0.000809888577 DIIS: error= 1.11D-02 at cycle 10. Coeff:-0.137D-03 0.417D-02 0.836D-01-0.316D+00 0.129D+01-0.226D+01 Coeff: 0.114D+01 0.244D+01-0.189D+01-0.150D+01 T= 300. Gap= 0.339 NK=0 IS= 1 IE= 721 NO(<0.9)= 0 NV(>0.1)= 0 128.00e < EF 0.00e >EF Err=0.0D+00 T= 300. Gap= 0.296 NK=0 IS= 1 IE= 721 NO(<0.9)= 0 NV(>0.1)= 0 126.00e < EF 0.00e >EF Err=0.0D+00 RMSDP=5.58D-04 MaxDP=1.01D-01 Cycle 11 Pass 1 IDiag 1: RMSU= 1.29D-04 CP: 9.91D-01 1.06D+00 6.14D-01 6.30D-01 -1.84D+00 CP: -3.00D+00 1.41D+00 2.17D+00 2.39D+00 1.53D+00 E=-0.754352377524318D+04 Delta-E= 0.000338984734 DIIS: error= 9.71D-03 at cycle 11. Coeff:-0.292D-03 0.204D-01 0.899D-01-0.344D+00 0.205D+01-0.279D+01 Coeff: 0.110D+01 0.215D+01-0.175D+01-0.853D+00-0.667D+00 RMSDP=1.85D-04 MaxDP=1.70D-02 Cycle 12 Pass 1 IDiag 1: RMSU= 8.65D-05 CP: 9.91D-01 1.06D+00 6.27D-01 6.19D-01 -2.04D+00 CP: -3.00D+00 1.37D+00 2.58D+00 2.90D+00 1.81D+00 CP: 1.33D+00 E=-0.754352354036373D+04 Delta-E= 0.000234879451 DIIS: error= 8.48D-03 at cycle 12. Coeff:-0.411D-03-0.665D-01 0.655D-01-0.541D+00 0.333D+01-0.393D+01 Coeff: 0.868D+00 0.203D+01-0.220D+01 0.915D+00 0.148D+01-0.295D+01 RMSDP=2.82D-04 MaxDP=2.54D-02 Cycle 13 Pass 1 IDiag 1: RMSU= 1.34D-04 CP: 9.91D-01 1.06D+00 6.29D-01 6.44D-01 -1.86D+00 CP: -3.00D+00 1.08D+00 2.64D+00 3.00D+00 2.29D+00 CP: 2.16D+00 2.59D+00 E=-0.754352447511133D+04 Delta-E= -0.000934747601 DIIS: error= 7.09D-03 at cycle 13. Coeff:-0.465D-03-0.667D-01-0.165D-01-0.399D+00 0.359D+01-0.447D+01 Coeff: 0.103D+01 0.169D+01-0.258D+01 0.152D+01 0.295D+01-0.296D+01 Coeff:-0.129D+01 RMSDP=3.63D-04 MaxDP=3.46D-02 Cycle 14 Pass 1 IDiag 1: RMSU= 1.53D-04 CP: 9.91D-01 1.06D+00 6.57D-01 6.72D-01 -1.63D+00 CP: -3.00D+00 6.69D-01 2.63D+00 3.00D+00 2.81D+00 CP: 3.00D+00 3.00D+00 1.84D+00 E=-0.754352616527022D+04 Delta-E= -0.001690158892 DIIS: error= 5.68D-03 at cycle 14. Coeff:-0.406D-03-0.549D-01-0.242D-01-0.507D+00 0.375D+01-0.439D+01 Coeff: 0.116D+01 0.137D+01-0.237D+01 0.977D+00 0.243D+01-0.189D+01 Coeff:-0.656D+00-0.789D+00 RMSDP=2.27D-04 MaxDP=1.87D-02 Cycle 15 Pass 1 IDiag 1: RMSU= 1.09D-04 CP: 9.91D-01 1.06D+00 6.71D-01 6.79D-01 -1.60D+00 CP: -3.00D+00 5.56D-01 2.84D+00 3.00D+00 3.00D+00 CP: 3.00D+00 3.00D+00 2.10D+00 1.94D+00 E=-0.754352730380947D+04 Delta-E= -0.001138539251 DIIS: error= 4.71D-03 at cycle 15. Coeff:-0.358D-03 0.207D-01 0.635D-01-0.678D+00 0.353D+01-0.360D+01 Coeff: 0.862D+00 0.897D+00-0.125D+01-0.454D+00 0.661D+00 0.263D+00 Coeff: 0.386D+00 0.468D+00-0.217D+01 RMSDP=3.65D-04 MaxDP=2.97D-02 Cycle 16 Pass 1 IDiag 1: RMSU= 1.70D-04 CP: 9.90D-01 1.06D+00 7.00D-01 7.64D-01 -1.35D+00 CP: -3.00D+00 2.19D-01 2.81D+00 3.00D+00 3.00D+00 CP: 3.00D+00 3.00D+00 2.83D+00 3.00D+00 2.56D+00 E=-0.754352895978320D+04 Delta-E= -0.001655973729 DIIS: error= 3.57D-03 at cycle 16. Coeff:-0.205D-03 0.384D-01 0.727D-01-0.123D+00 0.111D+01-0.847D+00 Coeff:-0.260D+00 0.378D+00 0.510D+00-0.893D+00-0.103D+01 0.189D+00 Coeff: 0.919D+00 0.265D+01-0.186D+01-0.186D+01 RMSDP=5.30D-04 MaxDP=6.58D-02 Cycle 17 Pass 1 IDiag 1: RMSU= 2.86D-04 CP: 9.90D-01 1.07D+00 7.54D-01 7.61D-01 -1.21D+00 CP: -3.00D+00 -3.50D-01 2.48D+00 3.00D+00 3.00D+00 CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 2.15D+00 E=-0.754353056377901D+04 Delta-E= -0.001603995806 DIIS: error= 2.61D-03 at cycle 17. Coeff:-0.110D-03 0.802D-02 0.500D-01-0.338D-01 0.530D+00-0.168D+00 Coeff:-0.464D+00 0.166D+00 0.716D+00-0.605D+00-0.834D+00-0.360D+00 Coeff: 0.855D+00 0.248D+01-0.152D+01-0.119D+01-0.634D+00 RMSDP=2.65D-04 MaxDP=3.33D-02 Cycle 18 Pass 1 IDiag 1: RMSU= 7.40D-05 CP: 9.89D-01 1.07D+00 7.78D-01 7.53D-01 -1.13D+00 CP: -2.53D+00 -5.49D-01 2.48D+00 3.00D+00 3.00D+00 CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 2.57D+00 1.61D+00 E=-0.754353134356691D+04 Delta-E= -0.000779787899 DIIS: error= 2.09D-03 at cycle 18. Coeff: 0.288D-04-0.463D-01-0.249D-02-0.708D-01 0.297D+00-0.178D+00 Coeff:-0.245D+00 0.172D+00 0.204D+00 0.168D+00 0.541D+00-0.113D+01 Coeff: 0.597D-01 0.229D+00-0.509D+00 0.129D+01 0.871D+00-0.265D+01 RMSDP=5.66D-04 MaxDP=9.80D-02 Cycle 19 Pass 1 IDiag 1: RMSU= 1.23D-04 CP: 9.89D-01 1.07D+00 8.51D-01 7.31D-01 -1.14D+00 CP: -2.84D-01 -1.17D+00 2.55D+00 3.00D+00 3.00D+00 CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 2.24D+00 1.78D+00 E=-0.754353204220702D+04 Delta-E= -0.000698640119 DIIS: error= 1.64D-03 at cycle 19. Coeff: 0.235D-04 0.319D-02 0.654D-02-0.747D-01 0.436D-01-0.306D+00 Coeff: 0.377D+00 0.560D-01-0.620D+00 0.348D+00 0.968D+00-0.337D+00 Coeff:-0.342D+00-0.111D+01-0.604D-01 0.153D+01 0.167D+01-0.189D+01 Coeff:-0.126D+01 RMSDP=2.66D-04 MaxDP=3.68D-02 Cycle 20 Pass 1 IDiag 1: Restarting incremental Fock formation. E=-0.754353242151455D+04 Delta-E= -0.000379307526 DIIS: error= 1.13D-03 at cycle 1. RMSDP=3.56D-04 MaxDP=7.02D-02 Cycle 21 Pass 1 IDiag 1: RMSU= 2.52D-04 CP: 9.97D-01 E=-0.754353250619872D+04 Delta-E= -0.000084684170 DIIS: error= 1.21D-03 at cycle 2. Coeff:-0.442D+00-0.558D+00 RMSDP=9.86D-05 MaxDP=1.76D-02 Cycle 22 Pass 1 IDiag 1: RMSU= 6.95D-05 CP: 9.98D-01 8.78D-01 E=-0.754353256049491D+04 Delta-E= -0.000054296191 DIIS: error= 1.27D-03 at cycle 3. Coeff:-0.169D-01-0.273D+00-0.710D+00 RMSDP=4.39D-05 MaxDP=5.60D-03 Cycle 23 Pass 1 IDiag 1: RMSU= 3.99D-05 CP: 9.98D-01 9.20D-01 1.08D+00 E=-0.754353260749622D+04 Delta-E= -0.000047001310 DIIS: error= 1.27D-03 at cycle 4. Coeff:-0.107D-01-0.334D-01-0.680D-02-0.949D+00 RMSDP=3.42D-05 MaxDP=2.93D-03 Cycle 24 Pass 1 IDiag 1: RMSU= 1.91D-05 CP: 9.98D-01 9.20D-01 1.26D+00 1.63D+00 E=-0.754353265330560D+04 Delta-E= -0.000045809379 DIIS: error= 1.24D-03 at cycle 5. Coeff:-0.844D-01 0.212D+00 0.556D+00-0.395D+00-0.129D+01 RMSDP=4.83D-05 MaxDP=4.56D-03 Cycle 25 Pass 1 IDiag 1: RMSU= 1.48D-05 CP: 9.98D-01 8.90D-01 1.44D+00 2.60D+00 1.93D+00 E=-0.754353271867166D+04 Delta-E= -0.000065366063 DIIS: error= 1.31D-03 at cycle 6. Coeff:-0.679D-01 0.187D+00 0.394D+00-0.176D+00-0.842D+00-0.494D+00 RMSDP=3.49D-05 MaxDP=3.55D-03 Cycle 26 Pass 1 IDiag 1: RMSU= 1.33D-05 CP: 9.98D-01 8.58D-01 1.65D+00 3.00D+00 2.56D+00 CP: 1.40D+00 E=-0.754353276775248D+04 Delta-E= -0.000049080819 DIIS: error= 1.52D-03 at cycle 7. Coeff:-0.634D-01 0.376D+00 0.859D+00-0.328D+00-0.168D+01-0.213D+01 Coeff: 0.197D+01 RMSDP=2.82D-05 MaxDP=6.39D-03 Cycle 27 Pass 1 IDiag 1: RMSU= 1.22D-05 CP: 9.98D-01 9.23D-01 1.70D+00 3.00D+00 2.44D+00 CP: 1.09D+00 1.29D+00 E=-0.754353276221190D+04 Delta-E= 0.000005540586 DIIS: error= 1.63D-03 at cycle 8. Coeff:-0.104D+00 0.471D+00 0.904D+00-0.104D+00-0.183D+01-0.310D+01 Coeff: 0.338D+01-0.619D+00 RMSDP=9.49D-06 MaxDP=9.77D-04 Cycle 28 Pass 1 IDiag 1: RMSU= 5.43D-06 CP: 9.98D-01 9.33D-01 1.73D+00 3.00D+00 2.34D+00 CP: 7.20D-01 1.10D+00 1.22D+00 E=-0.754353275282178D+04 Delta-E= 0.000009390115 DIIS: error= 1.62D-03 at cycle 9. Coeff:-0.103D+00 0.416D+00 0.727D+00 0.284D-01-0.143D+01-0.315D+01 Coeff: 0.302D+01 0.125D+01-0.176D+01 RMSDP=1.52D-05 MaxDP=2.81D-03 Cycle 29 Pass 1 IDiag 1: RMSU= 7.64D-06 CP: 9.98D-01 9.06D-01 1.77D+00 3.00D+00 2.23D+00 CP: 5.03D-01 9.09D-01 1.20D+00 1.31D+00 E=-0.754353274685709D+04 Delta-E= 0.000005964686 DIIS: error= 1.57D-03 at cycle 10. Coeff: 0.236D-01 0.420D-01 0.150D+00-0.327D-01 0.890D-01-0.178D+01 Coeff:-0.355D+00 0.679D+01-0.312D+01-0.280D+01 RMSDP=3.55D-05 MaxDP=7.76D-03 Cycle 30 Pass 1 IDiag 1: RMSU= 9.90D-06 CP: 9.98D-01 8.32D-01 1.83D+00 3.00D+00 2.39D+00 CP: 3.74D-01 5.86D-01 7.05D-01 3.00D+00 2.95D+00 E=-0.754353274818565D+04 Delta-E= -0.000001328555 DIIS: error= 1.51D-03 at cycle 11. Coeff: 0.247D+00-0.203D+00 0.237D+00-0.721D+00 0.192D+00-0.121D+00 Coeff:-0.149D+01 0.332D+01 0.267D+01-0.245D+01-0.268D+01 RMSDP=4.31D-05 MaxDP=7.97D-03 Cycle 31 Pass 1 IDiag 1: RMSU= 2.91D-05 CP: 9.98D-01 7.84D-01 1.84D+00 3.00D+00 2.72D+00 CP: 2.13D-01 -1.75D-01 -3.10D-01 3.00D+00 3.00D+00 CP: 2.42D+00 E=-0.754353275692250D+04 Delta-E= -0.000008736848 DIIS: error= 1.39D-03 at cycle 12. Coeff: 0.360D+00-0.128D+00 0.435D+00-0.119D+01-0.633D+00 0.102D+01 Coeff:-0.592D+00-0.302D+01 0.766D+01-0.660D+00-0.302D+01-0.125D+01 RMSDP=4.21D-05 MaxDP=5.16D-03 Cycle 32 Pass 1 IDiag 1: RMSU= 2.08D-05 CP: 9.98D-01 7.47D-01 1.86D+00 3.00D+00 3.00D+00 CP: 1.99D-01 -7.98D-01 -9.04D-01 3.00D+00 3.00D+00 CP: 3.00D+00 1.96D+00 E=-0.754353277074291D+04 Delta-E= -0.000013820411 DIIS: error= 1.23D-03 at cycle 13. Coeff: 0.263D+00 0.337D+00 0.364D+00-0.103D+01-0.149D+01 0.988D+00 Coeff: 0.676D+00-0.424D+01 0.439D+01 0.752D+00 0.449D+00 0.210D-01 Coeff:-0.248D+01 RMSDP=6.14D-05 MaxDP=8.85D-03 Cycle 33 Pass 1 IDiag 1: RMSU= 2.08D-05 CP: 9.99D-01 6.78D-01 1.98D+00 3.00D+00 3.00D+00 CP: 4.53D-01 -1.56D+00 -1.87D+00 3.00D+00 3.00D+00 CP: 3.00D+00 3.00D+00 2.46D+00 E=-0.754353279270555D+04 Delta-E= -0.000021962639 DIIS: error= 1.03D-03 at cycle 14. Coeff: 0.196D+00 0.519D+00-0.402D-01-0.565D+00-0.105D+01-0.758D-01 Coeff: 0.452D+00 0.135D+01-0.334D+01 0.429D+00 0.315D+01 0.148D+01 Coeff:-0.206D+01-0.145D+01 RMSDP=6.22D-05 MaxDP=8.59D-03 Cycle 34 Pass 1 IDiag 1: RMSU= 3.96D-05 CP: 9.99D-01 6.03D-01 2.15D+00 3.00D+00 3.00D+00 CP: 2.23D-01 -2.10D+00 -2.99D+00 3.00D+00 3.00D+00 CP: 3.00D+00 3.00D+00 3.00D+00 1.64D+00 E=-0.754353281082139D+04 Delta-E= -0.000018115839 DIIS: error= 8.14D-04 at cycle 15. Coeff: 0.174D+00 0.279D+00 0.680D-01-0.408D+00-0.685D+00-0.187D+00 Coeff:-0.217D-01 0.315D+01-0.433D+01 0.113D+00 0.188D+01 0.111D+01 Coeff:-0.231D+00-0.471D+00-0.144D+01 RMSDP=3.67D-05 MaxDP=3.91D-03 Cycle 35 Pass 1 IDiag 1: RMSU= 1.85D-05 CP: 9.99D-01 6.32D-01 2.24D+00 3.00D+00 3.00D+00 CP: 6.06D-02 -2.80D+00 -3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 3.00D+00 3.00D+00 2.28D+00 1.63D+00 E=-0.754353282247982D+04 Delta-E= -0.000011658428 DIIS: error= 6.19D-04 at cycle 16. Coeff: 0.106D+00 0.402D-01 0.365D+00-0.341D+00-0.652D+00 0.179D+00 Coeff: 0.281D+00 0.287D+00-0.211D+00 0.387D-01-0.543D+00 0.153D-01 Coeff: 0.851D+00 0.671D+00-0.545D+00-0.154D+01 RMSDP=3.55D-05 MaxDP=3.63D-03 Cycle 36 Pass 1 IDiag 1: RMSU= 1.25D-05 CP: 9.99D-01 6.55D-01 2.33D+00 3.00D+00 3.00D+00 CP: 7.10D-02 -3.00D+00 -3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 3.00D+00 3.00D+00 2.95D+00 2.30D+00 CP: 1.45D+00 E=-0.754353283014896D+04 Delta-E= -0.000007669141 DIIS: error= 4.65D-04 at cycle 17. Coeff: 0.540D-01 0.893D-01 0.301D+00-0.265D+00-0.445D+00-0.432D+00 Coeff: 0.130D+01-0.311D+01 0.436D+01-0.370D+00-0.172D+01-0.667D+00 Coeff: 0.223D+00 0.758D+00 0.126D+01-0.210D+00-0.213D+01 RMSDP=2.56D-05 MaxDP=2.46D-03 Cycle 37 Pass 1 IDiag 1: RMSU= 9.96D-06 CP: 9.99D-01 6.90D-01 2.43D+00 3.00D+00 3.00D+00 CP: 6.02D-02 -3.00D+00 -3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 2.76D+00 CP: 1.73D+00 1.37D+00 E=-0.754353283341653D+04 Delta-E= -0.000003267573 DIIS: error= 3.34D-04 at cycle 18. Coeff: 0.302D-01 0.132D+00 0.160D+00-0.167D+00-0.384D+00-0.328D+00 Coeff: 0.904D+00-0.229D+01 0.344D+01-0.394D+00-0.107D+01-0.480D+00 Coeff:-0.264D+00 0.327D+00 0.119D+01 0.325D+00-0.927D+00-0.121D+01 RMSDP=1.57D-05 MaxDP=1.43D-03 Cycle 38 Pass 1 IDiag 1: RMSU= 5.04D-06 CP: 9.99D-01 6.98D-01 2.53D+00 3.00D+00 3.00D+00 CP: -1.47D-01 -3.00D+00 -3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 1.99D+00 1.56D+00 1.48D+00 E=-0.754353283471216D+04 Delta-E= -0.000001295635 DIIS: error= 2.38D-04 at cycle 19. Coeff: 0.305D-03 0.102D+00 0.406D-01-0.246D-01-0.248D+00-0.333D-01 Coeff:-0.258D-01 0.344D+00-0.990D-01-0.148D+00 0.368D+00 0.104D+00 Coeff:-0.522D+00-0.288D+00 0.150D+00 0.426D+00 0.766D+00-0.148D+00 Coeff:-0.176D+01 RMSDP=1.28D-05 MaxDP=1.83D-03 Cycle 39 Pass 1 IDiag 1: RMSU= 9.41D-06 CP: 9.99D-01 6.94D-01 2.60D+00 3.00D+00 3.00D+00 CP: -2.60D-01 -3.00D+00 -3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 2.21D+00 1.65D+00 1.74D+00 1.47D+00 E=-0.754353283539699D+04 Delta-E= -0.000000684828 DIIS: error= 1.71D-04 at cycle 20. Coeff:-0.125D-02 0.102D-01 0.611D-01-0.318D-02-0.557D-01-0.101D+00 Coeff:-0.171D+00 0.132D+01-0.161D+01 0.365D-01 0.608D+00 0.268D+00 Coeff:-0.133D+00-0.283D+00-0.431D+00 0.117D+00 0.686D+00 0.924D+00 Coeff:-0.763D+00-0.147D+01 RMSDP=9.78D-06 MaxDP=9.07D-04 Cycle 40 Pass 1 IDiag 1: Restarting incremental Fock formation. E=-0.754353283580426D+04 Delta-E= -0.000000407270 DIIS: error= 1.23D-04 at cycle 1. RMSDP=8.59D-06 MaxDP=1.40D-03 Cycle 41 Pass 1 IDiag 1: RMSU= 6.29D-06 CP: 1.00D+00 E=-0.754353283613999D+04 Delta-E= -0.000000335725 DIIS: error= 1.03D-04 at cycle 2. Coeff:-0.395D+00-0.605D+00 RMSDP=7.10D-06 MaxDP=1.41D-03 Cycle 42 Pass 1 IDiag 1: RMSU= 4.35D-06 CP: 1.00D+00 6.03D-01 E=-0.754353283635015D+04 Delta-E= -0.000000210166 DIIS: error= 1.03D-04 at cycle 3. Coeff: 0.202D+00-0.322D+00-0.880D+00 RMSDP=3.02D-06 MaxDP=3.39D-04 Cycle 43 Pass 1 IDiag 1: RMSU= 2.46D-06 CP: 1.00D+00 6.56D-01 1.32D+00 E=-0.754353283656176D+04 Delta-E= -0.000000211611 DIIS: error= 1.07D-04 at cycle 4. Coeff: 0.215D+00-0.756D-01-0.198D+00-0.942D+00 RMSDP=2.69D-06 MaxDP=2.38D-04 Cycle 44 Pass 1 IDiag 1: RMSU= 1.63D-06 CP: 1.00D+00 8.05D-01 1.60D+00 1.59D+00 E=-0.754353283677986D+04 Delta-E= -0.000000218099 DIIS: error= 1.18D-04 at cycle 5. Coeff: 0.182D+00-0.492D-01-0.126D+00-0.766D+00-0.241D+00 RMSDP=1.84D-06 MaxDP=1.61D-04 Cycle 45 Pass 1 IDiag 1: RMSU= 6.10D-07 CP: 1.00D+00 8.95D-01 1.80D+00 2.01D+00 1.54D+00 E=-0.754353283693301D+04 Delta-E= -0.000000153146 DIIS: error= 1.31D-04 at cycle 6. Coeff: 0.182D+00 0.330D-01 0.122D+00-0.427D+00-0.392D+01 0.301D+01 RMSDP=1.04D-06 MaxDP=8.91D-05 Cycle 46 Pass 1 IDiag 1: RMSU= 6.17D-07 CP: 1.00D+00 9.72D-01 1.81D+00 1.94D+00 1.45D+00 CP: 1.67D+00 E=-0.754353283690305D+04 Delta-E= 0.000000029961 DIIS: error= 1.36D-04 at cycle 7. Coeff: 0.200D-01 0.439D+00 0.957D+00 0.931D+00-0.121D+02 0.124D+02 Coeff:-0.358D+01 RMSDP=1.92D-06 MaxDP=2.55D-04 Cycle 47 Pass 1 IDiag 1: RMSU= 9.54D-07 CP: 1.00D+00 9.61D-01 1.82D+00 1.65D+00 1.17D+00 CP: 3.05D-01 2.56D+00 E=-0.754353283675957D+04 Delta-E= 0.000000143476 DIIS: error= 1.30D-04 at cycle 8. Coeff:-0.764D-03 0.673D+00 0.133D+01 0.144D+01-0.161D+02 0.175D+02 Coeff:-0.483D+01-0.932D+00 RMSDP=2.61D-06 MaxDP=3.24D-04 Cycle 48 Pass 1 IDiag 1: RMSU= 1.28D-06 CP: 1.00D+00 8.94D-01 1.80D+00 1.34D+00 3.93D-01 CP: -2.04D+00 3.00D+00 1.25D+00 E=-0.754353283657337D+04 Delta-E= 0.000000186205 DIIS: error= 1.14D-04 at cycle 9. Coeff: 0.139D+00 0.369D+00 0.852D+00 0.331D+00-0.923D+01 0.901D+01 Coeff:-0.122D+01 0.276D+00-0.152D+01 RMSDP=2.33D-06 MaxDP=2.33D-04 Cycle 49 Pass 1 IDiag 1: RMSU= 1.20D-06 CP: 1.00D+00 8.32D-01 1.82D+00 1.09D+00 -2.06D-01 CP: -3.00D+00 3.00D+00 1.55D+00 1.73D+00 E=-0.754353283647858D+04 Delta-E= 0.000000094787 DIIS: error= 9.25D-05 at cycle 10. Coeff: 0.242D+00-0.125D+00-0.128D+00-0.820D+00 0.288D+01-0.578D+01 Coeff: 0.410D+01 0.166D+01-0.112D+01-0.190D+01 RMSDP=2.91D-06 MaxDP=3.33D-04 Cycle 50 Pass 1 IDiag 1: RMSU= 1.41D-06 CP: 1.00D+00 7.10D-01 1.97D+00 1.23D+00 -5.42D-01 CP: -3.00D+00 3.00D+00 2.00D+00 2.53D+00 2.34D+00 E=-0.754353283645180D+04 Delta-E= 0.000000026776 DIIS: error= 7.38D-05 at cycle 11. Coeff: 0.230D+00-0.145D+00-0.168D+00-0.269D+00 0.125D+01-0.255D+01 Coeff: 0.175D+01 0.581D+00 0.460D+00-0.965D+00-0.117D+01 RMSDP=2.03D-06 MaxDP=2.06D-04 Cycle 51 Pass 1 IDiag 1: RMSU= 7.31D-07 CP: 1.00D+00 6.47D-01 2.12D+00 1.27D+00 -7.61D-01 CP: -3.00D+00 3.00D+00 2.26D+00 3.00D+00 3.00D+00 CP: 1.62D+00 E=-0.754353283645527D+04 Delta-E= -0.000000003471 DIIS: error= 5.78D-05 at cycle 12. Coeff: 0.121D+00-0.670D-01 0.757D-01 0.569D+00-0.357D+01 0.611D+01 Coeff:-0.360D+01-0.144D+01 0.241D+01 0.860D+00-0.440D+00-0.203D+01 RMSDP=1.88D-06 MaxDP=1.37D-04 Cycle 52 Pass 1 IDiag 1: RMSU= 1.24D-06 CP: 1.00D+00 6.47D-01 2.25D+00 1.42D+00 -8.39D-01 CP: -3.00D+00 3.00D+00 2.53D+00 3.00D+00 3.00D+00 CP: 2.26D+00 1.91D+00 E=-0.754353283647517D+04 Delta-E= -0.000000019895 DIIS: error= 4.42D-05 at cycle 13. Coeff: 0.917D-01-0.124D-01 0.163D+00 0.306D+00-0.371D+01 0.678D+01 Coeff:-0.401D+01-0.135D+01 0.169D+01 0.105D+01 0.683D+00-0.155D+01 Coeff:-0.113D+01 RMSDP=1.47D-06 MaxDP=1.31D-04 Cycle 53 Pass 1 IDiag 1: RMSU= 5.07D-07 CP: 1.00D+00 7.08D-01 2.31D+00 1.48D+00 -8.61D-01 CP: -3.00D+00 3.00D+00 2.63D+00 3.00D+00 3.00D+00 CP: 2.57D+00 2.73D+00 1.82D+00 E=-0.754353283649646D+04 Delta-E= -0.000000021289 DIIS: error= 3.28D-05 at cycle 14. Coeff: 0.525D-01 0.118D+00 0.117D+00-0.187D+00-0.172D+01 0.274D+01 Coeff:-0.125D+01-0.393D-01-0.449D+00 0.201D+00 0.130D+01 0.114D+00 Coeff:-0.298D+00-0.171D+01 RMSDP=1.47D-06 MaxDP=1.22D-04 Cycle 54 Pass 1 IDiag 1: RMSU= 7.40D-07 CP: 1.00D+00 7.34D-01 2.44D+00 1.58D+00 -8.83D-01 CP: -3.00D+00 3.00D+00 2.56D+00 3.00D+00 3.00D+00 CP: 2.91D+00 3.00D+00 2.44D+00 1.51D+00 E=-0.754353283651961D+04 Delta-E= -0.000000023149 DIIS: error= 2.34D-05 at cycle 15. Coeff: 0.460D-01 0.137D+00 0.190D-01-0.340D+00-0.164D+00-0.251D+00 Coeff: 0.689D+00 0.552D+00-0.126D+01-0.340D+00 0.950D+00 0.787D+00 Coeff: 0.499D+00-0.124D+01-0.108D+01 RMSDP=1.32D-06 MaxDP=1.44D-04 Cycle 55 Pass 1 IDiag 1: RMSU= 4.52D-07 CP: 1.00D+00 7.41D-01 2.57D+00 1.69D+00 -9.53D-01 CP: -3.00D+00 3.00D+00 2.62D+00 3.00D+00 3.00D+00 CP: 3.00D+00 3.00D+00 2.87D+00 2.20D+00 1.78D+00 E=-0.754353283653737D+04 Delta-E= -0.000000017762 DIIS: error= 1.65D-05 at cycle 16. Coeff: 0.494D-01-0.156D-01-0.392D-01-0.125D+00 0.740D+00-0.139D+01 Coeff: 0.105D+01 0.128D+00-0.332D+00-0.329D+00-0.239D+00 0.193D+00 Coeff: 0.807D+00 0.558D+00-0.139D+00-0.192D+01 RMSDP=1.29D-06 MaxDP=1.17D-04 Cycle 56 Pass 1 IDiag 1: RMSU= 5.16D-07 CP: 1.00D+00 7.72D-01 2.68D+00 1.82D+00 -8.73D-01 CP: -3.00D+00 3.00D+00 2.76D+00 3.00D+00 3.00D+00 CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 2.61D+00 CP: 1.91D+00 E=-0.754353283655217D+04 Delta-E= -0.000000014801 DIIS: error= 1.10D-05 at cycle 17. Coeff: 0.593D-01-0.710D-01 0.103D-01 0.669D-01 0.905D-01-0.126D+00 Coeff: 0.156D+00-0.262D+00 0.399D+00-0.962D-01-0.552D+00-0.395D+00 Coeff: 0.529D+00 0.990D+00 0.507D+00-0.128D+01-0.103D+01 RMSDP=8.91D-07 MaxDP=7.80D-05 Cycle 57 Pass 1 IDiag 1: RMSU= 3.40D-07 CP: 1.00D+00 8.18D-01 2.76D+00 1.92D+00 -8.29D-01 CP: -3.00D+00 3.00D+00 2.87D+00 3.00D+00 3.00D+00 CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 2.69D+00 1.62D+00 E=-0.754353283656000D+04 Delta-E= -0.000000007828 DIIS: error= 7.44D-06 at cycle 18. Coeff: 0.287D-01-0.303D-01 0.982D-01 0.204D+00-0.981D+00 0.161D+01 Coeff:-0.102D+01-0.322D+00 0.704D+00 0.127D+00-0.219D+00-0.687D+00 Coeff:-0.113D+00 0.251D+00 0.783D+00 0.680D+00-0.724D-01-0.204D+01 RMSDP=8.56D-07 MaxDP=7.19D-05 Cycle 58 Pass 1 IDiag 1: RMSU= 3.63D-07 CP: 1.00D+00 8.54D-01 2.82D+00 2.02D+00 -7.50D-01 CP: -3.00D+00 3.00D+00 2.90D+00 3.00D+00 3.00D+00 CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 2.34D+00 2.27D+00 E=-0.754353283656506D+04 Delta-E= -0.000000005064 DIIS: error= 5.72D-06 at cycle 19. Coeff: 0.235D-01 0.358D-01 0.583D-01 0.631D-01-0.787D+00 0.124D+01 Coeff:-0.748D+00-0.345D-01 0.205D+00 0.571D-01 0.152D+00-0.289D+00 Coeff:-0.230D+00-0.396D+00 0.223D+00 0.972D+00 0.102D+01-0.115D+01 Coeff:-0.142D+01 RMSDP=5.76D-07 MaxDP=4.36D-05 Cycle 59 Pass 1 IDiag 1: RMSU= 2.51D-07 CP: 1.00D+00 8.72D-01 2.88D+00 2.09D+00 -7.22D-01 CP: -3.00D+00 3.00D+00 2.94D+00 3.00D+00 3.00D+00 CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 2.79D+00 3.00D+00 1.28D+00 E=-0.754353283656746D+04 Delta-E= -0.000000002394 DIIS: error= 3.92D-06 at cycle 20. Coeff: 0.254D-01 0.407D-01 0.230D-02-0.742D-01-0.123D+00 0.187D+00 Coeff:-0.735D-01 0.132D+00-0.181D+00-0.452D-01 0.223D+00 0.730D-01 Coeff:-0.101D+00-0.435D+00-0.205D+00 0.400D+00 0.101D+01 0.689D-02 Coeff:-0.551D+00-0.131D+01 RMSDP=3.85D-07 MaxDP=2.57D-05 Cycle 60 Pass 1 IDiag 1: Restarting incremental Fock formation. E=-0.754353283656864D+04 Delta-E= -0.000000001179 DIIS: error= 3.09D-06 at cycle 1. RMSDP=3.46D-07 MaxDP=6.41D-05 Cycle 61 Pass 1 IDiag 1: RMSU= 2.47D-07 CP: 1.00D+00 E=-0.754353283656904D+04 Delta-E= -0.000000000400 DIIS: error= 3.11D-06 at cycle 2. Coeff:-0.424D+00-0.576D+00 RMSDP=2.42D-07 MaxDP=4.90D-05 Cycle 62 Pass 1 IDiag 1: RMSU= 1.62D-07 CP: 1.00D+00 7.12D-01 E=-0.754353283656928D+04 Delta-E= -0.000000000240 DIIS: error= 3.01D-06 at cycle 3. Coeff: 0.731D-01-0.282D+00-0.791D+00 RMSDP=8.84D-08 MaxDP=1.27D-05 Cycle 63 Pass 1 IDiag 1: RMSU= 8.27D-08 CP: 1.00D+00 8.23D-01 1.06D+00 E=-0.754353283656948D+04 Delta-E= -0.000000000200 DIIS: error= 2.80D-06 at cycle 4. Coeff: 0.878D-01-0.335D-01-0.590D-01-0.995D+00 RMSDP=8.10D-08 MaxDP=7.56D-06 Cycle 64 Pass 1 IDiag 1: RMSU= 5.61D-08 CP: 1.00D+00 9.14D-01 1.21D+00 1.56D+00 E=-0.754353283656967D+04 Delta-E= -0.000000000193 DIIS: error= 2.58D-06 at cycle 5. Coeff:-0.383D-01 0.215D+00 0.630D+00-0.566D+00-0.124D+01 RMSDP=1.10D-07 MaxDP=1.87D-05 >>>>>>>>>> Convergence criterion not met. SCF Done: E(UB+HF-LYP) = -3483.43892080 A.U. after 65 cycles Convg = 0.1102D-06 -V/T = 2.0037 S**2 = 2.0048 KE= 3.470578175811D+03 PE=-1.634943502926D+04 EE= 5.335324016882D+03 Annihilation of the first spin contaminant: S**2 before annihilation 2.0048, after 2.0000 Convergence failure -- run terminated. Error termination via Lnk1e in C:\WINNT\Profiles\lavelle\G98W\l502.exe. Job cpu time: 16 days 2 hours 43 minutes 2.0 seconds. File lengths (MBytes): RWF= 409 Int= 0 D2E= 0 Chk= 32 Scr= 1 Laurence """""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""" """""""""""""""" Laurence Lavelle, Ph.D. University of California Los Angeles Department of Chemistry & Biochemistry and Molecular Biology Institute Laboratory of Structural Biology & Molecular Medicine Los Angeles, CA 90095-1570, USA Email:LAVELLE@MBI.UCLA.EDU Phone (Office): (310) 825-2083 Room 3048A Young Hall Fax: (310) 206-4038 Phone (Lab): (310) 206-8270 Room 269B MBI http://www.doe-mbi.ucla.edu/people/lavelle/lavelle.html """""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""" """"""""""""""""