From chemistry-request@server.ccl.net Thu Oct 3 11:08:03 2002 Received: from scatter.phys.ucl.ac.uk ([128.40.5.61]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g93F82c10649 for ; Thu, 3 Oct 2002 11:08:02 -0400 Received: from helsinki.phys.ucl.ac.uk (helsinki.phys.ucl.ac.uk [128.40.5.204]) by scatter.phys.ucl.ac.uk (8.9.1/8.9.1) with ESMTP id QAA256183 for ; Thu, 3 Oct 2002 16:08:01 +0100 (BST) Received: from localhost (andrea@localhost) by helsinki.phys.ucl.ac.uk (8.11.6/8.11.2) with ESMTP id g93F7gh14304 for ; Thu, 3 Oct 2002 16:08:01 +0100 X-Authentication-Warning: helsinki.phys.ucl.ac.uk: andrea owned process doing -bs Date: Thu, 3 Oct 2002 16:07:42 +0100 (BST) From: Andrea Miani X-X-Sender: andrea@helsinki.phys.ucl.ac.uk To: chemistry@ccl.net Subject: Workshop in London 31 March/2 April 2003 Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=ISO-8859-1 Content-Transfer-Encoding: 8BIT A 3 day CCP1/CCP6/ChemReact workshop dedicated to the calculation of accurate potential energy surfaces for quantum dynamics will be held at the University College London between the 31st of March and the 2nd of April 2003. To get further information and to register, please take a look at the web page: http://www.tampa.phys.ucl.ac.uk/workshop The registration deadline is the 1st of February 2003. The invited speakers are: Wim Klopper Utrecht University Attila Császár Eötvös Loránd University Kirk Peterson Washington State University Peter Taylor University of Warwick Hans-Joachim Werner Universität Stuttgart Krzysztof Szalewicz University of Delaware Ad van der Avoird University of Nijmegen David Schwenke Nasa Ames Research Center Oleg Polyansky University College London Pavel Rosmus Université de Marne la Vallée Colin Western University of Bristol Antonio Varandas Universidade de Coimbra David Yarkony Johns Hopkins University Timothy Lee Nasa Ames Research Center Harry Quiney Melbourne University Scientific/Organizing Committee: Jonathan Tennyson University College London Peter Knowles University of Birmingham Jeremy Hutson University of Durham Gabriel Balint-Kurti University of Bristol Andrea Miani University College London Tanja van Mourik University College London -- Andrea Miani http://www.tampa.phys.ucl.ac.uk/~andrea Department of Physics and Astronomy University College London Gower Street, WC1E 6BT London, UK From chemistry-request@server.ccl.net Thu Oct 3 08:15:45 2002 Received: from mail.mclink.it ([195.110.128.7]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g93CFic30739 for ; Thu, 3 Oct 2002 08:15:45 -0400 Received: from Mitac (net203-137-140.mclink.it [213.203.137.140]) by mail.mclink.it (8.11.0/8.11.0) with SMTP id g93CFfh05800 for ; Thu, 3 Oct 2002 14:15:42 +0200 (CEST) From: "Elena Fioravanzo" To: "CCL" Subject: binding energy Date: Thu, 3 Oct 2002 14:20:26 +0200 Message-ID: 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 IMO, Build 9.0.2416 (9.0.2911.0) X-MimeOLE: Produced By Microsoft MimeOLE V5.50.4522.1200 Importance: Normal Dear all, I would like to know if there is a simple way to calculate/evaluate, with the molecular mechanics, the "binding energy" of a ligand to a receptor when I am considering a complex where the ligand has formed a covalent bond to the receptor. When the complex ligand-receptor is not covalent, I usually use the simple equation E(binding)=E(complex)-(E(ligand)+E(receptor)) is it correct to apply such an equation to covalent complex simply breaking the covalent bond? Could you please address me to some articles about this problem? I thank you all in advance for your answers, Elena -------------------------------- dott. Elena Fioravanzo Mobile ++39 347 4054991 E-mail elena.fioravanzo@s-in.it From chemistry-request@server.ccl.net Thu Oct 3 16:26:30 2002 Received: from ultra.chem.ucsb.edu ([128.111.114.119]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g93KQUc19109 for ; Thu, 3 Oct 2002 16:26:30 -0400 Received: from localhost (bushnell@localhost) by ultra.chem.ucsb.edu (8.12.3/8.12.3) with ESMTP id g93KQFjQ006620; Thu, 3 Oct 2002 13:26:16 -0700 (PDT) Date: Thu, 3 Oct 2002 13:26:15 -0700 (PDT) From: John Bushnell To: Liviu Mihail Mirica cc: chemistry@ccl.net Subject: Re: CCL:Gaussian/DFT question In-Reply-To: Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII X-Virus-Scanned: by amavisd-milter (http://amavis.org/) Try putting a #p in your input file to Gaussian. This way you will see the energy change cycle-by-cycle and you can get an idea whether the SCF is converging nicely, slowly, or just oscillating, etc. IIRC, Gaussian does this restart business every 20 SCF cycles normally. But it will also do it under certain conditions (certain coefficient exceeds some threshold I think). - John On Thu, 3 Oct 2002, Liviu Mihail Mirica wrote: > > Hi, > I have a question regarding a message i get sometimes when i try a > geometry optimization calculation in Gaussian. The message is: > "Restarting incremental Fock formation." > It can appear several times, in the first optimization cycle. Sometimes it > finishes the cycle and continues the optimization, sometimes i get this > message a couple dozen times, and it never finishes the cycle. > Does anyone know what could be the problem? Is the molecule to big? > Should i mention scf=NoIncFock in the input, even though this is default? > thanks for you help. > sincerely, > Liviu Mirica > > > > ************************** > Liviu Mihail Mirica tel: 650-497-3188 > Escondido Village, 35 B email: liviu@leland.stanford.edu > Stanford, CA 94305, USA > > > > > -= This is automatically added to each message by mailing script =- > CHEMISTRY@ccl.net -- To Everybody | CHEMISTRY-REQUEST@ccl.net -- To Admins > Ftp: ftp.ccl.net | WWW: http://www.ccl.net/chemistry/ | Jan: jkl@ccl.net > > > > > From chemistry-request@server.ccl.net Fri Oct 4 12:13:47 2002 Received: from aguila.dti.udec.cl ([152.74.16.63]) by server.ccl.net (8.11.6/8.11.0) with SMTP id g94GDjT30847 for ; Fri, 4 Oct 2002 12:13:46 -0400 Received: (qmail 30487 invoked from network); 4 Oct 2002 16:13:51 -0000 Received: from andes.dpi.udec.cl (HELO udec.cl) ([127.0.0.1]) (envelope-sender ) by 0 (qmail-ldap-1.03) with SMTP for ; 4 Oct 2002 16:13:51 -0000 Message-ID: <3D9DBE3D.72305C39@udec.cl> Date: Fri, 04 Oct 2002 12:13:50 -0400 From: "Dr. Antonio Buljan" X-Mailer: Mozilla 4.7C-CCK-MCD {C-UDP; EBM-APPLE} (Macintosh; I; PPC) X-Accept-Language: en,pdf MIME-Version: 1.0 To: chemistry@ccl.net Subject: CASSCF Convergence Problem with excited states Content-Type: text/plain; charset=us-ascii; x-mac-type="54455854"; x-mac-creator="4D4F5353" Content-Transfer-Encoding: 7bit Dear Netters I'm trying to do a CASSCF calculation for the first excited state of HF molecule with a short distance H-F (0.84 A) using Gaussian98 for windows, but the calculation do not converge. I'm using option "tight" for scf convergence. What may I do to solve these problems? All the suggestions and helps will be appriciated. The input and output file for these calculation are below. Many thanks and regards, Hatice INPUT FILE: %mem=250Mb %chk=file1.chk #T HF/cc-pVDZ scf=(tight,maxcycle=100) sp cas(6,10),cc-pVDZ sp del HF 0 1 H F 1 r r 0.87 --Link1-- %mem=250Mb %chk=file1.chk #T cas(6,10)/cc-pVDZ scf=(tight,maxcycle=100) sp guess=(read,alter) cas(6,10),cc-pVDZ sp del HF 0 1 H F 1 r r 0.87 --Link1-- %mem=250Mb %chk=file1.chk #T cas(6,10,nroot=2)/cc-pVDZ scf=(tight,maxcycle=100) sp guess=read cas(6,10),cc-pVDZ sp del HF 0 1 H F 1 r r 0.87 OUTFILE: *********************************************** Gaussian 98: x86-Win32-G98RevA.11.2 4-Jan-2002 04-Oct-2002 *********************************************** %mem=250Mb %chk=file1.chk ----------------------------------------- #T HF/cc-pVDZ scf=(tight,maxcycle=100) sp ----------------------------------------- --------------------------- cas(6,10),cc-pVDZ sp del HF --------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H F 1 r Variables: r 0.87 ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 H 2 2 F 1 0.870000( 1) ------------------------------------------------------------------------ Framework group C*V[C*(HF)] Deg. of freedom 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 -0.783000 2 9 0 0.000000 0.000000 0.087000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 697.6566272 697.6566272 Isotopes: H-1,F-19 19 basis functions 40 primitive gaussians 5 alpha electrons 5 beta electrons nuclear repulsion energy 5.4742474034 Hartrees. Projected INDO Guess. Initial guess orbital symmetries: Occupied (SG) (SG) (SG) (PI) (PI) Virtual (SG) (SG) (SG) (SG) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (PI) (PI) (PI) (PI) SCF Done: E(RHF) = -100.018339750 A.U. after 9 cycles Convg = 0.9856D-08 -V/T = 1.9988 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital Symmetries: Occupied (SG) (SG) (SG) (PI) (PI) Virtual (SG) (SG) (SG) (PI) (PI) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -26.27715 -1.60133 -0.76616 -0.63378 -0.63378 Alpha virt. eigenvalues -- 0.19327 0.85975 1.40072 1.42634 1.42634 Alpha virt. eigenvalues -- 1.60080 1.60080 2.12937 2.63797 3.99944 Alpha virt. eigenvalues -- 3.99944 4.32826 4.32826 5.12305 Condensed to atoms (all electrons): Total atomic charges: 1 1 H 0.197061 2 F -0.197061 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 F 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 12.9770 Charge= 0.0000 electrons Dipole moment (Debye): X= 0.0000 Y= 0.0000 Z= -1.8555 Tot= 1.8555 1|1|UNPC-UNK|SP|RHF|CC-pVDZ|F1H1|PCUSER|04-Oct-2002|0||#T HF/CC-PVDZ S CF=(TIGHT,MAXCYCLE=100) SP||cas(6,10),cc-pVDZ sp del HF||0,1|H|F,1,0.8 7||Version=x86-Win32-G98RevA.11.2|State=1-SG|HF=-100.0183398|RMSD=9.85 6e-009|Dipole=0.,0.,-0.7300121|PG=C*V [C*(H1F1)]||@ THE ATTENTION SPAN OF A COMPUTER IS AS LONG AS ITS EXTENSION CORD. Job cpu time: 0 days 0 hours 0 minutes 16.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 98. Entering Link 1 = C:\G98W\l1.exe PID= -297965. *********************************************** Gaussian 98: x86-Win32-G98RevA.11.2 4-Jan-2002 04-Oct-2002 *********************************************** %mem=250Mb %chk=file1.chk ------------------------------------------------------------------- #T cas(6,10)/cc-pVDZ scf=(tight,maxcycle=100) sp guess=(read,alter) ------------------------------------------------------------------- --------------------------- cas(6,10),cc-pVDZ sp del HF --------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H F 1 r Variables: r 0.87 ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 H 2 2 F 1 0.870000( 1) ------------------------------------------------------------------------ Framework group C*V[C*(HF)] Deg. of freedom 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 -0.783000 2 9 0 0.000000 0.000000 0.087000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 697.6566272 697.6566272 Isotopes: H-1,F-19 19 basis functions 40 primitive gaussians 5 alpha electrons 5 beta electrons nuclear repulsion energy 5.4742474034 Hartrees. Initial guess read from the checkpoint file: file1.chk No alpha orbitals switched. Initial guess orbital symmetries: Occupied (SG) (SG) (SG) (PI) (PI) Virtual (SG) (SG) (SG) (PI) (PI) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) In MySME. ITyp,IWrit 1 0 In MySME. ITyp,IWrit 1 0 Total number of active electrons 6 Total number of active orbitals 10 Number of Alpha electrons 3 Number of Beta electrons 3 IEnd,MeIgot for IE vector 2 2 Number of Alpha strings 120 Number of Beta strings 120 Number of configurations 7260 SME calculated on fly RWF file will be 8 Words long Len28= 8 LenMCI= 25. ENTER MCSCF PROGRAM NO. OF ORBITALS = 19 NO. OF CORE-ORBITALS = 2 NO. OF VALENCE-ORBITALS = 10 NO. OF VIRTUAL-ORBITALS = 7 USED ACCURACY IN CHECKING CONVEGERGENCE = 1.00D-08 Memory needed for Incore Integrals: 284299 Integrals KEPT IN MEMORY IBUJAK length= 23520 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Generating Lanczos Guess Non-zero components of Lanczos starting vector 1 2 Defining IBUGAM 2ND ORD PT ENERGY CV -0.002542 CU -0.000022 UV -0.022674 TOTAL -100.127246 WARNING! : large rotation I J = 8 6 Step scaled by 0.3494414741580947 ITN= 1 MaxIt=100 E= -100.1020086937 DE=-1.00D+02 Acc= 1.00D-08 Lan= 25 ITN= 2 MaxIt=100 E= -100.1146198851 DE=-1.26D-02 Acc= 1.00D-08 Lan= 16 ITN= 3 MaxIt=100 E= -100.1280379319 DE=-1.34D-02 Acc= 1.00D-08 Lan= 12 ITN= 4 MaxIt=100 E= -100.1335316350 DE=-5.49D-03 Acc= 1.00D-08 Lan= 12 ITN= 5 MaxIt=100 E= -100.1358415196 DE=-2.31D-03 Acc= 1.00D-08 Lan= 10 ITN= 6 MaxIt=100 E= -100.1363411336 DE=-5.00D-04 Acc= 1.00D-08 Lan= 10 ITN= 7 MaxIt=100 E= -100.1366168875 DE=-2.76D-04 Acc= 1.00D-08 Lan= 9 ITN= 8 MaxIt=100 E= -100.1367472997 DE=-1.30D-04 Acc= 1.00D-08 Lan= 7 ITN= 9 MaxIt=100 E= -100.1367997270 DE=-5.24D-05 Acc= 1.00D-08 Lan= 7 ITN= 10 MaxIt=100 E= -100.1368239291 DE=-2.42D-05 Acc= 1.00D-08 Lan= 6 ITN= 11 MaxIt=100 E= -100.1368357611 DE=-1.18D-05 Acc= 1.00D-08 Lan= 6 ITN= 12 MaxIt=100 E= -100.1368417606 DE=-6.00D-06 Acc= 1.00D-08 Lan= 6 ITN= 13 MaxIt=100 E= -100.1368448960 DE=-3.14D-06 Acc= 1.00D-08 Lan= 5 ITN= 14 MaxIt=100 E= -100.1368465799 DE=-1.68D-06 Acc= 1.00D-08 Lan= 4 ITN= 15 MaxIt=100 E= -100.1368475044 DE=-9.24D-07 Acc= 1.00D-08 Lan= 4 ITN= 16 MaxIt=100 E= -100.1368480238 DE=-5.19D-07 Acc= 1.00D-08 Lan= 3 ITN= 17 MaxIt=100 E= -100.1368483219 DE=-2.98D-07 Acc= 1.00D-08 Lan= 3 ITN= 18 MaxIt=100 E= -100.1368484969 DE=-1.75D-07 Acc= 1.00D-08 Lan= 3 ITN= 19 MaxIt=100 E= -100.1368486006 DE=-1.04D-07 Acc= 1.00D-08 Lan= 3 ITN= 20 MaxIt=100 E= -100.1368486626 DE=-6.19D-08 Acc= 1.00D-08 Lan= 3 ITN= 21 MaxIt=100 E= -100.1368486999 DE=-3.73D-08 Acc= 1.00D-08 Lan= 3 ITN= 22 MaxIt=100 E= -100.1368487228 DE=-2.29D-08 Acc= 1.00D-08 Lan= 3 ITN= 23 MaxIt=100 E= -100.1368487382 DE=-1.55D-08 Acc= 1.00D-08 Lan= 3 ITN= 24 MaxIt=100 E= -100.1368487547 DE=-1.64D-08 Acc= 1.00D-08 Lan= 3 ITN= 25 MaxIt=100 E= -100.1368487953 DE=-4.06D-08 Acc= 1.00D-08 Lan= 3 ITN= 26 MaxIt=100 E= -100.1368489531 DE=-1.58D-07 Acc= 1.00D-08 Lan= 3 ITN= 27 MaxIt=100 E= -100.1368496439 DE=-6.91D-07 Acc= 1.00D-08 Lan= 5 ITN= 28 MaxIt=100 E= -100.1368527013 DE=-3.06D-06 Acc= 1.00D-08 Lan= 5 ITN= 29 MaxIt=100 E= -100.1368663524 DE=-1.37D-05 Acc= 1.00D-08 Lan= 7 ITN= 30 MaxIt=100 E= -100.1369273533 DE=-6.10D-05 Acc= 1.00D-08 Lan= 7 ITN= 31 MaxIt=100 E= -100.1371986268 DE=-2.71D-04 Acc= 1.00D-08 Lan= 9 ITN= 32 MaxIt=100 E= -100.1383509947 DE=-1.15D-03 Acc= 1.00D-08 Lan= 9 ITN= 33 MaxIt=100 E= -100.1417441339 DE=-3.39D-03 Acc= 1.00D-08 Lan= 9 ITN= 34 MaxIt=100 E= -100.1449425686 DE=-3.20D-03 Acc= 1.00D-08 Lan= 10 ITN= 35 MaxIt=100 E= -100.1458906103 DE=-9.48D-04 Acc= 1.00D-08 Lan= 9 ITN= 36 MaxIt=100 E= -100.1460730241 DE=-1.82D-04 Acc= 1.00D-08 Lan= 8 ITN= 37 MaxIt=100 E= -100.1461001826 DE=-2.72D-05 Acc= 1.00D-08 Lan= 7 ITN= 38 MaxIt=100 E= -100.1461051048 DE=-4.92D-06 Acc= 1.00D-08 Lan= 6 ITN= 39 MaxIt=100 E= -100.1461064072 DE=-1.30D-06 Acc= 1.00D-08 Lan= 4 ITN= 40 MaxIt=100 E= -100.1461069586 DE=-5.51D-07 Acc= 1.00D-08 Lan= 3 ITN= 41 MaxIt=100 E= -100.1461072880 DE=-3.29D-07 Acc= 1.00D-08 Lan= 4 ITN= 42 MaxIt=100 E= -100.1461075128 DE=-2.25D-07 Acc= 1.00D-08 Lan= 3 ITN= 43 MaxIt=100 E= -100.1461076683 DE=-1.55D-07 Acc= 1.00D-08 Lan= 3 ITN= 44 MaxIt=100 E= -100.1461077787 DE=-1.10D-07 Acc= 1.00D-08 Lan= 3 ITN= 45 MaxIt=100 E= -100.1461078574 DE=-7.87D-08 Acc= 1.00D-08 Lan= 3 ITN= 46 MaxIt=100 E= -100.1461079134 DE=-5.60D-08 Acc= 1.00D-08 Lan= 3 ITN= 47 MaxIt=100 E= -100.1461079534 DE=-4.00D-08 Acc= 1.00D-08 Lan= 3 ITN= 48 MaxIt=100 E= -100.1461079821 DE=-2.87D-08 Acc= 1.00D-08 Lan= 3 ITN= 49 MaxIt=100 E= -100.1461080028 DE=-2.07D-08 Acc= 1.00D-08 Lan= 3 ITN= 50 MaxIt=100 E= -100.1461080177 DE=-1.49D-08 Acc= 1.00D-08 Lan= 3 ITN= 51 MaxIt=100 E= -100.1461080284 DE=-1.08D-08 Acc= 1.00D-08 Lan= 3 ITN= 52 MaxIt=100 E= -100.1461080362 DE=-7.78D-09 Acc= 1.00D-08 Lan= 3 ... DO AN EXTRA-ITERATION FOR FINAL PRINTING ( 1) EIGENVALUE -0.10014611E+03 ( 1) 0.9856660 ( 741)-0.0725074 ( 709)-0.0497923 ( 715) 0.0497923 ( 72) 0.0483042 ( 21)-0.0472786 ( 78)-0.0472786 ( 1327) 0.0387687 ( 2557)-0.0387687 ( 466)-0.0378099 ( 3004) 0.0224406 ( 1654)-0.0224388 ( 780)-0.0209619 ( 105)-0.0175551 ( 36)-0.0175551 ( 99) 0.0175013 ( 749) 0.0165836 ( 755)-0.0165832 ( 3)-0.0155775 ( 45)-0.0155738 ( 946)-0.0150899 ( 903)-0.0150899 ( 905) 0.0146809 ( 870) 0.0146797 ( 631)-0.0137945 ( 64)-0.0124054 ( 8) 0.0124038 ( 1177) 0.0115434 ( 2347) 0.0115389 ( 823)-0.0110236 ( 790) 0.0110236 ( 55)-0.0109972 ( 6)-0.0109971 ( 83) 0.0104943 ( 2702) 0.0084613 ( 1432)-0.0084613 ( 66)-0.0084459 ( 10)-0.0084437 ( 753)-0.0072962 ( 747) 0.0072962 ( 2608)-0.0072260 ( 5) 0.0066873 ( 54)-0.0066869 ( 5498) 0.0063322 ( 1378) 0.0062594 ( 2628) 0.0062594 ( 872) 0.0058573 ( 907)-0.0058552 ( 15)-0.0058399 ( 91)-0.0058399 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.197599D+01 2 0.000000D+00 0.198313D+01 3 -0.159893D-09 0.000000D+00 0.198313D+01 4 0.242570D-06 0.000000D+00 -0.506483D-11 0.213351D-02 5 -0.303672D-05 0.000000D+00 -0.366526D-09 -0.107561D-06 0.200922D-01 6 0.118554D-05 0.000000D+00 -0.730965D-10 -0.345813D-06 0.421220D-06 7 0.000000D+00 -0.127614D-05 0.000000D+00 0.000000D+00 0.000000D+00 8 0.349583D-09 0.000000D+00 0.270216D-05 -0.149968D-09 0.220973D-09 9 0.000000D+00 -0.397732D-06 0.000000D+00 0.000000D+00 0.000000D+00 10 -0.676037D-10 0.000000D+00 -0.373688D-06 0.298077D-09 0.192704D-09 6 7 8 9 10 6 0.335220D-02 7 0.000000D+00 0.131422D-01 8 0.143747D-09 0.000000D+00 0.131422D-01 9 0.000000D+00 -0.355390D-06 0.000000D+00 0.294092D-02 10 0.712731D-08 0.000000D+00 -0.367429D-06 0.000000D+00 0.294095D-02 MCSCF converged. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital Symmetries: Occupied (SG) (SG) (SG) (PI) (PI) Virtual (DLTA) (SG) (SG) (PI) (PI) (PI) (PI) (SG) (SG) (DLTA) (SG) (PI) (PI) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 Condensed to atoms (all electrons): Total atomic charges: 1 1 H 0.187429 2 F -0.187429 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 F 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 13.0541 Charge= 0.0000 electrons Dipole moment (Debye): X= 0.0000 Y= 0.0000 Z= -1.7785 Tot= 1.7785 1|1|UNPC-UNK|SP|CASSCF|CC-pVDZ|F1H1|PCUSER|04-Oct-2002|2||#T CAS(6,10) /CC-PVDZ SCF=(TIGHT,MAXCYCLE=100) SP GUESS=(READ,ALTER)||cas(6,10),cc- pVDZ sp del HF||0,1|H|F,1,0.87|||Version=x86-Win32-G98RevA.11.2|State= 1-SG|HF=-100.146108|RMSD=0.000e+000|Dipole=0.,0.,-0.6996955|PG=C*V [C* (H1F1)]||@ SCHOPENHAUER'S LAW OF ENTROPY IF YOU PUT A SPOONFUL OF WINE IN A BARREL FULL OF SEWAGE, YOU GET SEWAGE. IF YOU PUT A SPOONFUL OF SEWAGE IN A BARREL FULL OF WINE, YOU GET SEWAGE. Job cpu time: 0 days 0 hours 7 minutes 58.0 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 98. Entering Link 1 = C:\G98W\l1.exe PID= -265381. *********************************************** Gaussian 98: x86-Win32-G98RevA.11.2 4-Jan-2002 04-Oct-2002 *********************************************** %mem=250Mb %chk=file1.chk ------------------------------------------------------------------- #T cas(6,10,nroot=2)/cc-pVDZ scf=(tight,maxcycle=100) sp guess=read ------------------------------------------------------------------- --------------------------- cas(6,10),cc-pVDZ sp del HF --------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H F 1 r Variables: r 0.87 ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 H 2 2 F 1 0.870000( 1) ------------------------------------------------------------------------ Framework group C*V[C*(HF)] Deg. of freedom 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 -0.783000 2 9 0 0.000000 0.000000 0.087000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 697.6566272 697.6566272 Isotopes: H-1,F-19 19 basis functions 40 primitive gaussians 5 alpha electrons 5 beta electrons nuclear repulsion energy 5.4742474034 Hartrees. Initial guess read from the checkpoint file: file1.chk Initial guess orbital symmetries: Occupied (SG) (SG) (SG) (PI) (PI) Virtual (DLTA) (SG) (SG) (PI) (PI) (PI) (PI) (SG) (SG) (DLTA) (SG) (PI) (PI) (SG) In MySME. ITyp,IWrit 1 0 In MySME. ITyp,IWrit 1 0 Total number of active electrons 6 Total number of active orbitals 10 Number of Alpha electrons 3 Number of Beta electrons 3 IEnd,MeIgot for IE vector 2 2 Number of Alpha strings 120 Number of Beta strings 120 Number of configurations 7260 SME calculated on fly RWF file will be 8 Words long Len28= 8 LenMCI= 25. ENTER MCSCF PROGRAM NO. OF ORBITALS = 19 NO. OF CORE-ORBITALS = 2 NO. OF VALENCE-ORBITALS = 10 NO. OF VIRTUAL-ORBITALS = 7 USED ACCURACY IN CHECKING CONVEGERGENCE = 1.00D-08 Memory needed for Incore Integrals: 284299 Integrals KEPT IN MEMORY IBUJAK length= 23520 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Generating Lanczos Guess Non-zero components of Lanczos starting vector 1 4 46 79 Defining IBUGAM 2ND ORD PT ENERGY CV -0.000714 CU -0.000261 UV -0.916190 TOTAL -100.045113 WARNING! : large rotation I J = 13 7 Step scaled by 0.2439200181147811 ITN= 1 MaxIt=100 E= -99.1279484130 DE=-9.91D+01 Acc= 1.00D-08 Lan= 32 WARNING! : large rotation I J = 13 8 Step scaled by 0.5854805419803344 ITN= 2 MaxIt=100 E= -99.5567675440 DE=-4.29D-01 Acc= 1.00D-08 Lan= 27 ITN= 3 MaxIt=100 E= -99.6897645896 DE=-1.33D-01 Acc= 1.00D-08 Lan= 29 ITN= 4 MaxIt=100 E= -99.7006083099 DE=-1.08D-02 Acc= 1.00D-08 Lan= 28 ITN= 5 MaxIt=100 E= -99.7059866426 DE=-5.38D-03 Acc= 1.00D-08 Lan= 27 ITN= 6 MaxIt=100 E= -99.7080267663 DE=-2.04D-03 Acc= 1.00D-08 Lan= 24 ITN= 7 MaxIt=100 E= -99.7088202196 DE=-7.93D-04 Acc= 1.00D-08 Lan= 23 ITN= 8 MaxIt=100 E= -99.7092225164 DE=-4.02D-04 Acc= 1.00D-08 Lan= 22 ITN= 9 MaxIt=100 E= -99.7093986621 DE=-1.76D-04 Acc= 1.00D-08 Lan= 15 ITN= 10 MaxIt=100 E= -99.7094559649 DE=-5.73D-05 Acc= 1.00D-08 Lan= 15 ITN= 11 MaxIt=100 E= -99.7094779116 DE=-2.19D-05 Acc= 1.00D-08 Lan= 14 ITN= 12 MaxIt=100 E= -99.7094884434 DE=-1.05D-05 Acc= 1.00D-08 Lan= 19 Enter MCErr, Key1= 10 Key2= 1. ERROR MESSAGE FROM MCSCFERR .......... ERROR FOUND IN LANSEC .......... THERE ARE MORE EIVALS IN RANGE THAN FOUND BY EIVAL ROUTINE ......... PROGRAM STOPS Error 10 in MCVect. Error termination via Lnk1e in C:\G98W\l510.exe. Job cpu time: 0 days 0 hours 6 minutes 11.0 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 5 Scr= 1